USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 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= -0.037 X(o=-0.037,f=-0.22) USER MOD Single : A 23 ASN :FLIP amide:sc= 0 F(o=-1,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -158:sc= -0.132 (180deg=-0.813) USER MOD ----------------------------------------------------------------- ATOM 198 N TYR A 19 -0.635 -2.063 -2.010 1.00 0.00 N ATOM 199 CA TYR A 19 -1.353 -3.360 -1.988 1.00 0.00 C ATOM 200 C TYR A 19 -2.458 -3.409 -0.909 1.00 0.00 C ATOM 201 O TYR A 19 -3.590 -3.782 -1.194 1.00 0.00 O ATOM 202 CB TYR A 19 -0.347 -4.500 -1.799 1.00 0.00 C ATOM 203 CG TYR A 19 0.360 -4.909 -3.100 1.00 0.00 C ATOM 204 CD1 TYR A 19 1.373 -4.103 -3.665 1.00 0.00 C ATOM 205 CD2 TYR A 19 0.006 -6.154 -3.671 1.00 0.00 C ATOM 206 CE1 TYR A 19 2.047 -4.548 -4.811 1.00 0.00 C ATOM 207 CE2 TYR A 19 0.676 -6.597 -4.825 1.00 0.00 C ATOM 208 CZ TYR A 19 1.685 -5.789 -5.377 1.00 0.00 C ATOM 209 OH TYR A 19 2.338 -6.213 -6.493 1.00 0.00 O ATOM 0 HA TYR A 19 -1.859 -3.478 -2.946 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.401 -4.197 -1.067 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.864 -5.367 -1.387 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.626 -3.153 -3.218 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.771 -6.758 -3.225 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.831 -3.951 -5.253 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.420 -7.542 -5.280 1.00 0.00 H new ATOM 0 HH TYR A 19 1.983 -7.084 -6.769 1.00 0.00 H new ATOM 212 N HIS A 20 -2.160 -2.808 0.243 1.00 0.00 N ATOM 213 CA HIS A 20 -3.096 -2.609 1.372 1.00 0.00 C ATOM 214 C HIS A 20 -4.157 -1.515 1.092 1.00 0.00 C ATOM 215 O HIS A 20 -5.316 -1.635 1.468 1.00 0.00 O ATOM 216 CB HIS A 20 -2.203 -2.347 2.586 1.00 0.00 C ATOM 217 CG HIS A 20 -2.773 -1.457 3.692 1.00 0.00 C ATOM 218 ND1 HIS A 20 -3.441 -1.849 4.770 1.00 0.00 N ATOM 219 CD2 HIS A 20 -2.715 -0.130 3.705 1.00 0.00 C ATOM 220 CE1 HIS A 20 -3.834 -0.769 5.429 1.00 0.00 C ATOM 221 NE2 HIS A 20 -3.395 0.289 4.764 1.00 0.00 N ATOM 0 H HIS A 20 -1.232 -2.430 0.432 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.722 -3.484 1.549 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.941 -3.309 3.027 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.276 -1.896 2.233 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.207 0.494 2.985 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.409 -0.754 6.343 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -3.553 1.263 5.023 1.00 0.00 H new ATOM 225 N LEU A 21 -3.756 -0.521 0.298 1.00 0.00 N ATOM 226 CA LEU A 21 -4.585 0.617 -0.153 1.00 0.00 C ATOM 227 C LEU A 21 -5.680 0.155 -1.109 1.00 0.00 C ATOM 228 O LEU A 21 -6.844 0.415 -0.833 1.00 0.00 O ATOM 229 CB LEU A 21 -3.669 1.682 -0.786 1.00 0.00 C ATOM 230 CG LEU A 21 -4.414 2.822 -1.487 1.00 0.00 C ATOM 231 CD1 LEU A 21 -5.053 3.800 -0.494 1.00 0.00 C ATOM 232 CD2 LEU A 21 -3.466 3.557 -2.436 1.00 0.00 C ATOM 0 H LEU A 21 -2.805 -0.478 -0.069 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.095 1.062 0.701 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.032 2.104 -0.009 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.012 1.196 -1.507 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.229 2.380 -2.060 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.569 4.589 -1.041 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.767 3.267 0.133 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.278 4.240 0.133 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.002 4.366 -2.931 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.631 3.968 -1.869 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.088 2.861 -3.185 1.00 0.00 H new ATOM 234 N GLU A 22 -5.330 -0.694 -2.069 1.00 0.00 N ATOM 235 CA GLU A 22 -6.316 -1.340 -2.974 1.00 0.00 C ATOM 236 C GLU A 22 -7.401 -2.152 -2.237 1.00 0.00 C ATOM 237 O GLU A 22 -8.504 -2.315 -2.736 1.00 0.00 O ATOM 238 CB GLU A 22 -5.610 -2.193 -4.019 1.00 0.00 C ATOM 239 CG GLU A 22 -5.396 -1.382 -5.299 1.00 0.00 C ATOM 240 CD GLU A 22 -3.964 -1.511 -5.818 1.00 0.00 C ATOM 241 OE1 GLU A 22 -3.658 -2.108 -6.840 1.00 0.00 O ATOM 242 OE2 GLU A 22 -3.035 -0.883 -5.087 1.00 0.00 O ATOM 0 H GLU A 22 -4.364 -0.963 -2.254 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.844 -0.528 -3.473 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.651 -2.537 -3.632 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.203 -3.081 -4.236 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.093 -1.721 -6.065 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.620 -0.333 -5.107 1.00 0.00 H new ATOM 245 N ASN A 23 -7.055 -2.598 -1.029 1.00 0.00 N ATOM 246 CA ASN A 23 -8.009 -3.272 -0.116 1.00 0.00 C ATOM 247 C ASN A 23 -8.838 -2.288 0.719 1.00 0.00 C ATOM 248 O ASN A 23 -10.064 -2.329 0.653 1.00 0.00 O ATOM 249 CB ASN A 23 -7.258 -4.256 0.793 1.00 0.00 C ATOM 250 CG ASN A 23 -6.894 -5.579 0.096 1.00 0.00 C ATOM 251 OD1 ASN A 23 -6.780 -5.585 -1.214 1.00 0.00 O flip ATOM 252 ND2 ASN A 23 -6.768 -6.615 0.720 1.00 0.00 N flip ATOM 0 H ASN A 23 -6.113 -2.508 -0.647 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.718 -3.817 -0.739 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.345 -3.781 1.154 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.872 -4.472 1.667 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.856 -6.612 1.736 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.574 -7.487 0.227 1.00 0.00 H new ATOM 256 N GLU A 24 -8.175 -1.323 1.362 1.00 0.00 N ATOM 257 CA GLU A 24 -8.881 -0.277 2.142 1.00 0.00 C ATOM 258 C GLU A 24 -9.844 0.546 1.266 1.00 0.00 C ATOM 259 O GLU A 24 -11.012 0.635 1.607 1.00 0.00 O ATOM 260 CB GLU A 24 -7.940 0.623 2.964 1.00 0.00 C ATOM 261 CG GLU A 24 -7.189 1.672 2.129 1.00 0.00 C ATOM 262 CD GLU A 24 -6.365 2.669 2.935 1.00 0.00 C ATOM 263 OE1 GLU A 24 -6.465 3.884 2.771 1.00 0.00 O ATOM 264 OE2 GLU A 24 -5.455 2.181 3.791 1.00 0.00 O ATOM 0 H GLU A 24 -7.159 -1.236 1.365 1.00 0.00 H new ATOM 0 HA GLU A 24 -9.483 -0.817 2.873 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -8.521 1.133 3.732 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.213 -0.004 3.479 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.527 1.155 1.434 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.913 2.223 1.529 1.00 0.00 H new ATOM 267 N VAL A 25 -9.390 0.943 0.074 1.00 0.00 N ATOM 268 CA VAL A 25 -10.171 1.644 -0.965 1.00 0.00 C ATOM 269 C VAL A 25 -11.493 0.918 -1.254 1.00 0.00 C ATOM 270 O VAL A 25 -12.507 1.604 -1.348 1.00 0.00 O ATOM 271 CB VAL A 25 -9.335 1.922 -2.233 1.00 0.00 C ATOM 272 CG1 VAL A 25 -10.148 2.411 -3.439 1.00 0.00 C ATOM 273 CG2 VAL A 25 -8.321 3.025 -1.930 1.00 0.00 C ATOM 0 H VAL A 25 -8.425 0.780 -0.212 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.439 2.625 -0.574 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.881 0.965 -2.493 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.480 2.581 -4.283 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -10.889 1.658 -3.708 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.654 3.342 -3.184 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.726 3.227 -2.821 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.848 3.931 -1.632 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.665 2.704 -1.121 1.00 0.00 H new ATOM 275 N ALA A 26 -11.508 -0.412 -1.197 1.00 0.00 N ATOM 276 CA ALA A 26 -12.750 -1.186 -1.366 1.00 0.00 C ATOM 277 C ALA A 26 -13.747 -0.933 -0.213 1.00 0.00 C ATOM 278 O ALA A 26 -14.744 -0.238 -0.428 1.00 0.00 O ATOM 279 CB ALA A 26 -12.405 -2.673 -1.513 1.00 0.00 C ATOM 0 H ALA A 26 -10.678 -0.982 -1.035 1.00 0.00 H new ATOM 0 HA ALA A 26 -13.252 -0.853 -2.274 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -13.322 -3.249 -1.638 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.766 -2.814 -2.385 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -11.881 -3.015 -0.620 1.00 0.00 H new ATOM 281 N ARG A 27 -13.358 -1.290 1.013 1.00 0.00 N ATOM 282 CA ARG A 27 -14.149 -1.001 2.238 1.00 0.00 C ATOM 283 C ARG A 27 -14.465 0.489 2.465 1.00 0.00 C ATOM 284 O ARG A 27 -15.479 0.836 3.064 1.00 0.00 O ATOM 285 CB ARG A 27 -13.472 -1.601 3.477 1.00 0.00 C ATOM 286 CG ARG A 27 -13.659 -3.121 3.491 1.00 0.00 C ATOM 287 CD ARG A 27 -12.356 -3.847 3.823 1.00 0.00 C ATOM 288 NE ARG A 27 -12.346 -4.295 5.231 1.00 0.00 N ATOM 289 CZ ARG A 27 -12.152 -5.549 5.649 1.00 0.00 C ATOM 290 NH1 ARG A 27 -11.822 -6.531 4.820 1.00 0.00 N ATOM 291 NH2 ARG A 27 -12.449 -5.885 6.897 1.00 0.00 N ATOM 0 H ARG A 27 -12.487 -1.788 1.197 1.00 0.00 H new ATOM 0 HA ARG A 27 -15.114 -1.481 2.073 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -12.410 -1.357 3.475 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -13.898 -1.166 4.381 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -14.421 -3.387 4.224 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -14.023 -3.452 2.518 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -12.235 -4.706 3.163 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -11.510 -3.185 3.642 1.00 0.00 H new ATOM 0 HE ARG A 27 -12.501 -3.585 5.946 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -11.708 -6.341 3.824 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -11.683 -7.476 5.178 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -12.825 -5.186 7.537 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -12.301 -6.842 7.216 1.00 0.00 H new ATOM 298 N LEU A 28 -13.598 1.359 1.945 1.00 0.00 N ATOM 299 CA LEU A 28 -13.768 2.821 1.882 1.00 0.00 C ATOM 300 C LEU A 28 -14.807 3.262 0.843 1.00 0.00 C ATOM 301 O LEU A 28 -15.770 3.945 1.186 1.00 0.00 O ATOM 302 CB LEU A 28 -12.376 3.434 1.649 1.00 0.00 C ATOM 303 CG LEU A 28 -12.358 4.826 0.995 1.00 0.00 C ATOM 304 CD1 LEU A 28 -12.866 5.906 1.955 1.00 0.00 C ATOM 305 CD2 LEU A 28 -10.953 5.173 0.510 1.00 0.00 C ATOM 0 H LEU A 28 -12.715 1.054 1.536 1.00 0.00 H new ATOM 0 HA LEU A 28 -14.178 3.188 2.823 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -11.863 3.498 2.608 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -11.800 2.752 1.024 1.00 0.00 H new ATOM 0 HG LEU A 28 -13.031 4.794 0.138 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -12.839 6.876 1.459 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -13.890 5.678 2.250 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -12.231 5.934 2.840 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -10.961 6.161 0.050 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -10.265 5.171 1.356 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -10.628 4.434 -0.223 1.00 0.00 H new ATOM 307 N LYS A 29 -14.629 2.880 -0.419 1.00 0.00 N ATOM 308 CA LYS A 29 -15.532 3.241 -1.527 1.00 0.00 C ATOM 309 C LYS A 29 -16.964 2.706 -1.295 1.00 0.00 C ATOM 310 O LYS A 29 -17.941 3.363 -1.649 1.00 0.00 O ATOM 311 CB LYS A 29 -14.918 2.722 -2.828 1.00 0.00 C ATOM 312 CG LYS A 29 -15.368 3.528 -4.034 1.00 0.00 C ATOM 313 CD LYS A 29 -14.175 3.782 -4.953 1.00 0.00 C ATOM 314 CE LYS A 29 -14.618 4.542 -6.212 1.00 0.00 C ATOM 315 NZ LYS A 29 -13.749 5.702 -6.433 1.00 0.00 N ATOM 0 H LYS A 29 -13.842 2.301 -0.713 1.00 0.00 H new ATOM 0 HA LYS A 29 -15.634 4.325 -1.586 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.831 2.757 -2.754 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -15.195 1.677 -2.967 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -16.148 2.990 -4.573 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -15.799 4.475 -3.711 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -13.416 4.357 -4.423 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.718 2.834 -5.236 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.581 3.880 -7.077 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -15.652 4.868 -6.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -14.057 6.209 -7.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.805 6.339 -5.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.767 5.382 -6.556 1.00 0.00 H new ATOM 320 N LYS A 30 -17.026 1.635 -0.497 1.00 0.00 N ATOM 321 CA LYS A 30 -18.255 1.087 0.116 1.00 0.00 C ATOM 322 C LYS A 30 -19.087 2.145 0.871 1.00 0.00 C ATOM 323 O LYS A 30 -20.313 2.136 0.839 1.00 0.00 O ATOM 324 CB LYS A 30 -17.768 -0.052 1.015 1.00 0.00 C ATOM 325 CG LYS A 30 -18.679 -0.355 2.208 1.00 0.00 C ATOM 326 CD LYS A 30 -18.058 -1.234 3.295 1.00 0.00 C ATOM 327 CE LYS A 30 -19.043 -1.383 4.456 1.00 0.00 C ATOM 328 NZ LYS A 30 -19.413 -0.061 5.005 1.00 0.00 N ATOM 0 H LYS A 30 -16.194 1.101 -0.247 1.00 0.00 H new ATOM 0 HA LYS A 30 -18.953 0.730 -0.641 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -17.667 -0.955 0.413 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -16.774 0.196 1.387 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -18.987 0.589 2.658 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -19.582 -0.843 1.841 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -17.809 -2.214 2.887 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -17.127 -0.790 3.649 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -19.938 -1.903 4.115 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -18.598 -1.995 5.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -19.759 -0.174 5.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -18.580 0.561 5.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -20.161 0.361 4.419 1.00 0.00 H new