USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 77 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 12 HIS : no HE2:sc= 0.0713 K(o=0.071,f=-0.8) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0551 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 163 N HIS A 12 1.188 0.441 -0.735 1.00 0.00 N ATOM 164 CA HIS A 12 1.405 -0.987 -0.898 1.00 0.00 C ATOM 165 C HIS A 12 2.763 -1.226 -1.561 1.00 0.00 C ATOM 166 O HIS A 12 3.265 -2.349 -1.567 1.00 0.00 O ATOM 167 CB HIS A 12 0.248 -1.628 -1.667 1.00 0.00 C ATOM 168 CG HIS A 12 -1.043 -1.699 -0.887 1.00 0.00 C ATOM 169 ND1 HIS A 12 -1.391 -0.766 0.073 1.00 0.00 N ATOM 170 CD2 HIS A 12 -2.065 -2.602 -0.935 1.00 0.00 C ATOM 171 CE1 HIS A 12 -2.571 -1.102 0.574 1.00 0.00 C ATOM 172 NE2 HIS A 12 -2.987 -2.239 -0.052 1.00 0.00 N ATOM 0 HA HIS A 12 1.426 -1.470 0.079 1.00 0.00 H new ATOM 0 HB2 HIS A 12 0.077 -1.063 -2.583 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.537 -2.636 -1.964 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -0.834 0.043 0.348 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -2.115 -3.465 -1.582 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.109 -0.568 1.344 1.00 0.00 H new ATOM 180 N LYS A 13 3.318 -0.153 -2.105 1.00 0.00 N ATOM 181 CA LYS A 13 4.608 -0.232 -2.768 1.00 0.00 C ATOM 182 C LYS A 13 5.685 -0.585 -1.741 1.00 0.00 C ATOM 183 O LYS A 13 6.733 -1.123 -2.095 1.00 0.00 O ATOM 184 CB LYS A 13 4.893 1.058 -3.540 1.00 0.00 C ATOM 185 CG LYS A 13 5.211 2.210 -2.584 1.00 0.00 C ATOM 186 CD LYS A 13 5.883 3.368 -3.326 1.00 0.00 C ATOM 187 CE LYS A 13 6.206 4.517 -2.369 1.00 0.00 C ATOM 188 NZ LYS A 13 7.634 4.892 -2.473 1.00 0.00 N ATOM 0 H LYS A 13 2.897 0.776 -2.100 1.00 0.00 H new ATOM 0 HA LYS A 13 4.605 -1.028 -3.512 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.731 0.902 -4.219 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.030 1.317 -4.153 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.293 2.560 -2.112 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.865 1.856 -1.787 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.799 3.017 -3.802 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.228 3.725 -4.121 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.580 5.378 -2.601 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.975 4.222 -1.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.836 5.673 -1.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.227 4.073 -2.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.844 5.194 -3.446 1.00 0.00 H new ATOM 201 N THR A 14 5.390 -0.268 -0.489 1.00 0.00 N ATOM 202 CA THR A 14 6.320 -0.545 0.592 1.00 0.00 C ATOM 203 C THR A 14 6.321 -2.039 0.925 1.00 0.00 C ATOM 204 O THR A 14 7.298 -2.558 1.462 1.00 0.00 O ATOM 205 CB THR A 14 5.942 0.342 1.780 1.00 0.00 C ATOM 206 OG1 THR A 14 4.548 0.106 1.960 1.00 0.00 O ATOM 207 CG2 THR A 14 6.027 1.834 1.448 1.00 0.00 C ATOM 0 H THR A 14 4.520 0.178 -0.199 1.00 0.00 H new ATOM 0 HA THR A 14 7.344 -0.308 0.303 1.00 0.00 H new ATOM 0 HB THR A 14 6.598 0.119 2.622 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.220 0.641 2.713 1.00 0.00 H new ATOM 0 HG21 THR A 14 5.749 2.418 2.325 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.046 2.084 1.154 1.00 0.00 H new ATOM 0 HG23 THR A 14 5.346 2.064 0.628 1.00 0.00 H new ATOM 215 N ASP A 15 5.214 -2.687 0.594 1.00 0.00 N ATOM 216 CA ASP A 15 5.075 -4.110 0.850 1.00 0.00 C ATOM 217 C ASP A 15 5.909 -4.892 -0.166 1.00 0.00 C ATOM 218 O ASP A 15 6.368 -5.996 0.120 1.00 0.00 O ATOM 219 CB ASP A 15 3.618 -4.556 0.709 1.00 0.00 C ATOM 220 CG ASP A 15 2.725 -4.233 1.910 1.00 0.00 C ATOM 221 OD1 ASP A 15 3.065 -4.543 3.061 1.00 0.00 O ATOM 222 OD2 ASP A 15 1.621 -3.631 1.620 1.00 0.00 O ATOM 0 H ASP A 15 4.405 -2.252 0.151 1.00 0.00 H new ATOM 0 HA ASP A 15 5.415 -4.303 1.868 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.194 -4.085 -0.178 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.598 -5.632 0.539 1.00 0.00 H new ATOM 228 N SER A 16 6.080 -4.287 -1.332 1.00 0.00 N ATOM 229 CA SER A 16 6.851 -4.912 -2.394 1.00 0.00 C ATOM 230 C SER A 16 8.345 -4.826 -2.076 1.00 0.00 C ATOM 231 O SER A 16 9.139 -5.610 -2.593 1.00 0.00 O ATOM 232 CB SER A 16 6.558 -4.259 -3.746 1.00 0.00 C ATOM 233 OG SER A 16 5.781 -5.105 -4.590 1.00 0.00 O ATOM 0 H SER A 16 5.698 -3.370 -1.565 1.00 0.00 H new ATOM 0 HA SER A 16 6.559 -5.960 -2.457 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.028 -3.320 -3.588 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.497 -4.016 -4.242 1.00 0.00 H new ATOM 0 HG SER A 16 5.614 -4.652 -5.443 1.00 0.00 H new ATOM 239 N PHE A 17 8.682 -3.868 -1.225 1.00 0.00 N ATOM 240 CA PHE A 17 10.067 -3.669 -0.832 1.00 0.00 C ATOM 241 C PHE A 17 10.517 -4.748 0.155 1.00 0.00 C ATOM 242 O PHE A 17 11.710 -5.016 0.287 1.00 0.00 O ATOM 243 CB PHE A 17 10.146 -2.304 -0.148 1.00 0.00 C ATOM 244 CG PHE A 17 10.622 -1.175 -1.064 1.00 0.00 C ATOM 245 CD1 PHE A 17 11.933 -1.092 -1.418 1.00 0.00 C ATOM 246 CD2 PHE A 17 9.735 -0.254 -1.525 1.00 0.00 C ATOM 247 CE1 PHE A 17 12.374 -0.045 -2.270 1.00 0.00 C ATOM 248 CE2 PHE A 17 10.175 0.795 -2.376 1.00 0.00 C ATOM 249 CZ PHE A 17 11.486 0.877 -2.729 1.00 0.00 C ATOM 0 H PHE A 17 8.020 -3.221 -0.797 1.00 0.00 H new ATOM 0 HA PHE A 17 10.714 -3.723 -1.708 1.00 0.00 H new ATOM 0 HB2 PHE A 17 9.162 -2.049 0.245 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.821 -2.375 0.705 1.00 0.00 H new ATOM 0 HD1 PHE A 17 12.639 -1.823 -1.051 1.00 0.00 H new ATOM 0 HD2 PHE A 17 8.694 -0.320 -1.244 1.00 0.00 H new ATOM 0 HE1 PHE A 17 13.414 0.019 -2.553 1.00 0.00 H new ATOM 0 HE2 PHE A 17 9.470 1.526 -2.742 1.00 0.00 H new ATOM 0 HZ PHE A 17 11.822 1.675 -3.374 1.00 0.00 H new ATOM 259 N VAL A 18 9.537 -5.340 0.823 1.00 0.00 N ATOM 260 CA VAL A 18 9.817 -6.384 1.793 1.00 0.00 C ATOM 261 C VAL A 18 10.377 -7.610 1.070 1.00 0.00 C ATOM 262 O VAL A 18 11.171 -8.361 1.636 1.00 0.00 O ATOM 263 CB VAL A 18 8.558 -6.693 2.607 1.00 0.00 C ATOM 264 CG1 VAL A 18 8.898 -7.515 3.851 1.00 0.00 C ATOM 265 CG2 VAL A 18 7.819 -5.408 2.982 1.00 0.00 C ATOM 0 H VAL A 18 8.548 -5.116 0.711 1.00 0.00 H new ATOM 0 HA VAL A 18 10.574 -6.052 2.503 1.00 0.00 H new ATOM 0 HB VAL A 18 7.893 -7.291 1.983 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.986 -7.721 4.412 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.359 -8.456 3.551 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.591 -6.955 4.479 1.00 0.00 H new ATOM 0 HG21 VAL A 18 6.929 -5.656 3.560 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.474 -4.773 3.579 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.527 -4.878 2.075 1.00 0.00 H new ATOM 275 N GLY A 19 9.943 -7.776 -0.171 1.00 0.00 N ATOM 276 CA GLY A 19 10.392 -8.899 -0.977 1.00 0.00 C ATOM 277 C GLY A 19 11.721 -8.582 -1.666 1.00 0.00 C ATOM 278 O GLY A 19 12.271 -9.422 -2.376 1.00 0.00 O ATOM 0 H GLY A 19 9.285 -7.152 -0.638 1.00 0.00 H new ATOM 0 HA2 GLY A 19 10.506 -9.781 -0.347 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.638 -9.138 -1.726 1.00 0.00 H new ATOM 282 N LEU A 20 12.197 -7.368 -1.431 1.00 0.00 N ATOM 283 CA LEU A 20 13.451 -6.930 -2.021 1.00 0.00 C ATOM 284 C LEU A 20 14.603 -7.280 -1.076 1.00 0.00 C ATOM 285 O LEU A 20 15.746 -7.415 -1.509 1.00 0.00 O ATOM 286 CB LEU A 20 13.383 -5.445 -2.384 1.00 0.00 C ATOM 287 CG LEU A 20 13.203 -5.127 -3.870 1.00 0.00 C ATOM 288 CD1 LEU A 20 11.774 -4.666 -4.162 1.00 0.00 C ATOM 289 CD2 LEU A 20 14.242 -4.106 -4.341 1.00 0.00 C ATOM 0 H LEU A 20 11.738 -6.675 -0.841 1.00 0.00 H new ATOM 0 HA LEU A 20 13.635 -7.455 -2.958 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.558 -4.994 -1.833 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.298 -4.964 -2.038 1.00 0.00 H new ATOM 0 HG LEU A 20 13.369 -6.042 -4.439 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.673 -4.446 -5.225 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.074 -5.454 -3.886 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.556 -3.768 -3.584 1.00 0.00 H new ATOM 0 HD21 LEU A 20 14.093 -3.897 -5.400 1.00 0.00 H new ATOM 0 HD22 LEU A 20 14.131 -3.184 -3.770 1.00 0.00 H new ATOM 0 HD23 LEU A 20 15.243 -4.509 -4.188 1.00 0.00 H new ATOM 301 N MET A 21 14.261 -7.417 0.197 1.00 0.00 N ATOM 302 CA MET A 21 15.253 -7.749 1.206 1.00 0.00 C ATOM 303 C MET A 21 15.699 -9.207 1.079 1.00 0.00 C ATOM 304 O MET A 21 15.097 -9.981 0.335 1.00 0.00 O ATOM 305 CB MET A 21 14.663 -7.515 2.597 1.00 0.00 C ATOM 306 CG MET A 21 15.713 -7.748 3.686 1.00 0.00 C ATOM 307 SD MET A 21 16.646 -6.252 3.964 1.00 0.00 S ATOM 308 CE MET A 21 18.296 -6.852 3.645 1.00 0.00 C ATOM 0 H MET A 21 13.312 -7.304 0.553 1.00 0.00 H new ATOM 0 HA MET A 21 16.123 -7.109 1.058 1.00 0.00 H new ATOM 0 HB2 MET A 21 14.281 -6.496 2.667 1.00 0.00 H new ATOM 0 HB3 MET A 21 13.817 -8.184 2.754 1.00 0.00 H new ATOM 0 HG2 MET A 21 15.227 -8.060 4.610 1.00 0.00 H new ATOM 0 HG3 MET A 21 16.383 -8.555 3.390 1.00 0.00 H new ATOM 0 HE1 MET A 21 19.010 -6.039 3.775 1.00 0.00 H new ATOM 0 HE2 MET A 21 18.532 -7.657 4.342 1.00 0.00 H new ATOM 0 HE3 MET A 21 18.355 -7.227 2.623 1.00 0.00 H new