USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 106 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 8 HIS :FLIP no HD1:sc= -0.355 F(o=-1.5,f=-0.36) USER MOD Single : A 16 TYR OH : rot 180:sc= -0.883 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 49 N ARG A 6 3.501 -2.967 -3.055 1.00 0.00 N ATOM 50 CA ARG A 6 2.078 -2.765 -3.295 1.00 0.00 C ATOM 51 C ARG A 6 1.538 -1.649 -2.408 1.00 0.00 C ATOM 52 O ARG A 6 1.236 -1.864 -1.233 1.00 0.00 O ATOM 53 CB ARG A 6 1.303 -4.059 -3.039 1.00 0.00 C ATOM 54 CG ARG A 6 1.797 -5.236 -3.865 1.00 0.00 C ATOM 55 CD ARG A 6 1.625 -4.983 -5.354 1.00 0.00 C ATOM 56 NE ARG A 6 0.221 -4.995 -5.754 1.00 0.00 N ATOM 57 CZ ARG A 6 -0.192 -4.882 -7.014 1.00 0.00 C ATOM 58 NH1 ARG A 6 0.687 -4.747 -7.998 1.00 0.00 N ATOM 59 NH2 ARG A 6 -1.489 -4.906 -7.292 1.00 0.00 N ATOM 0 HA ARG A 6 1.946 -2.477 -4.338 1.00 0.00 H new ATOM 0 HB2 ARG A 6 1.374 -4.312 -1.981 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.248 -3.890 -3.256 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.849 -5.420 -3.645 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.250 -6.135 -3.582 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.067 -4.020 -5.611 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.168 -5.743 -5.916 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.485 -5.096 -5.025 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.686 -4.729 -7.791 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.364 -4.661 -8.962 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.170 -5.011 -6.540 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.805 -4.819 -8.258 1.00 0.00 H new ATOM 73 N ILE A 7 1.422 -0.456 -2.977 1.00 0.00 N ATOM 74 CA ILE A 7 0.922 0.697 -2.239 1.00 0.00 C ATOM 75 C ILE A 7 -0.547 0.956 -2.553 1.00 0.00 C ATOM 76 O ILE A 7 -0.906 1.263 -3.690 1.00 0.00 O ATOM 77 CB ILE A 7 1.736 1.964 -2.563 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.237 1.680 -2.451 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.335 3.102 -1.635 1.00 0.00 C ATOM 80 CD1 ILE A 7 4.034 2.174 -3.638 1.00 0.00 C ATOM 0 H ILE A 7 1.667 -0.261 -3.948 1.00 0.00 H new ATOM 0 HA ILE A 7 1.028 0.466 -1.179 1.00 0.00 H new ATOM 0 HB ILE A 7 1.520 2.263 -3.589 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.621 2.149 -1.545 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.389 0.606 -2.343 1.00 0.00 H new ATOM 0 HG21 ILE A 7 1.919 3.991 -1.876 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.274 3.319 -1.762 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.525 2.813 -0.601 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.088 1.939 -3.491 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.676 1.686 -4.545 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.912 3.253 -3.734 1.00 0.00 H new ATOM 92 N HIS A 8 -1.395 0.831 -1.535 1.00 0.00 N ATOM 93 CA HIS A 8 -2.826 1.052 -1.702 1.00 0.00 C ATOM 94 C HIS A 8 -3.391 1.860 -0.538 1.00 0.00 C ATOM 95 O HIS A 8 -3.271 1.464 0.622 1.00 0.00 O ATOM 96 CB HIS A 8 -3.560 -0.285 -1.816 1.00 0.00 C ATOM 97 CG HIS A 8 -3.067 -1.142 -2.939 1.00 0.00 C ATOM 98 ND1 HIS A 8 -1.881 -1.772 -3.119 1.00 0.00 N flip ATOM 99 CD2 HIS A 8 -3.825 -1.434 -4.053 1.00 0.00 C flip ATOM 100 CE1 HIS A 8 -1.946 -2.426 -4.325 1.00 0.00 C flip ATOM 101 NE2 HIS A 8 -3.129 -2.207 -4.868 1.00 0.00 N flip ATOM 0 H HIS A 8 -1.115 0.578 -0.587 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.976 1.619 -2.620 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.452 -0.831 -0.879 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -4.624 -0.096 -1.954 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.831 -1.085 -4.232 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -1.157 -3.023 -4.759 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -3.451 -2.572 -5.764 1.00 0.00 H new ATOM 110 N ILE A 9 -4.008 2.995 -0.854 1.00 0.00 N ATOM 111 CA ILE A 9 -4.590 3.860 0.166 1.00 0.00 C ATOM 112 C ILE A 9 -5.890 4.488 -0.322 1.00 0.00 C ATOM 113 O ILE A 9 -5.878 5.403 -1.146 1.00 0.00 O ATOM 114 CB ILE A 9 -3.614 4.979 0.575 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.233 4.398 0.880 1.00 0.00 C ATOM 116 CG2 ILE A 9 -4.152 5.740 1.779 1.00 0.00 C ATOM 117 CD1 ILE A 9 -1.340 4.293 -0.338 1.00 0.00 C ATOM 0 H ILE A 9 -4.118 3.337 -1.809 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.797 3.233 1.033 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.518 5.676 -0.257 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.742 5.021 1.628 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.353 3.408 1.319 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.450 6.527 2.055 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.115 6.184 1.528 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.276 5.054 2.617 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.377 3.873 -0.048 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.810 3.646 -1.079 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.190 5.284 -0.765 1.00 0.00 H new ATOM 129 N GLY A 10 -7.013 3.992 0.190 1.00 0.00 N ATOM 130 CA GLY A 10 -8.307 4.517 -0.207 1.00 0.00 C ATOM 131 C GLY A 10 -9.085 5.091 0.965 1.00 0.00 C ATOM 132 O GLY A 10 -8.506 5.749 1.827 1.00 0.00 O ATOM 0 H GLY A 10 -7.049 3.235 0.873 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.166 5.292 -0.960 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.891 3.723 -0.673 1.00 0.00 H new ATOM 136 N PRO A 11 -10.409 4.850 1.025 1.00 0.00 N ATOM 137 CA PRO A 11 -11.259 5.346 2.116 1.00 0.00 C ATOM 138 C PRO A 11 -10.681 5.008 3.482 1.00 0.00 C ATOM 139 O PRO A 11 -11.010 3.975 4.063 1.00 0.00 O ATOM 140 CB PRO A 11 -12.579 4.602 1.901 1.00 0.00 C ATOM 141 CG PRO A 11 -12.607 4.296 0.445 1.00 0.00 C ATOM 142 CD PRO A 11 -11.176 4.067 0.041 1.00 0.00 C ATOM 0 HA PRO A 11 -11.359 6.431 2.101 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -12.622 3.691 2.498 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.431 5.215 2.193 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.215 3.414 0.243 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.044 5.120 -0.118 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -10.913 3.010 0.077 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -10.987 4.407 -0.977 1.00 0.00 H new ATOM 150 N GLY A 12 -9.796 5.869 3.983 1.00 0.00 N ATOM 151 CA GLY A 12 -9.171 5.611 5.267 1.00 0.00 C ATOM 152 C GLY A 12 -8.612 4.203 5.332 1.00 0.00 C ATOM 153 O GLY A 12 -8.504 3.612 6.406 1.00 0.00 O ATOM 0 H GLY A 12 -9.504 6.733 3.526 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.370 6.331 5.436 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.900 5.753 6.064 1.00 0.00 H new ATOM 157 N ARG A 13 -8.277 3.663 4.162 1.00 0.00 N ATOM 158 CA ARG A 13 -7.746 2.314 4.056 1.00 0.00 C ATOM 159 C ARG A 13 -6.226 2.327 3.930 1.00 0.00 C ATOM 160 O ARG A 13 -5.673 1.917 2.908 1.00 0.00 O ATOM 161 CB ARG A 13 -8.372 1.609 2.854 1.00 0.00 C ATOM 162 CG ARG A 13 -9.819 1.201 3.084 1.00 0.00 C ATOM 163 CD ARG A 13 -10.679 1.489 1.866 1.00 0.00 C ATOM 164 NE ARG A 13 -11.741 0.500 1.697 1.00 0.00 N ATOM 165 CZ ARG A 13 -11.552 -0.705 1.162 1.00 0.00 C ATOM 166 NH1 ARG A 13 -10.345 -1.075 0.750 1.00 0.00 N ATOM 167 NH2 ARG A 13 -12.572 -1.543 1.041 1.00 0.00 N ATOM 0 H ARG A 13 -8.367 4.148 3.269 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.999 1.771 4.967 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.321 2.268 1.987 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.785 0.722 2.615 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.865 0.138 3.320 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.216 1.737 3.946 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.120 2.481 1.961 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.052 1.503 0.975 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.681 0.746 2.006 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -9.556 -0.435 0.842 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -10.207 -1.999 0.341 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.501 -1.265 1.358 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -12.428 -2.466 0.631 1.00 0.00 H new ATOM 181 N ALA A 14 -5.554 2.799 4.973 1.00 0.00 N ATOM 182 CA ALA A 14 -4.097 2.866 4.978 1.00 0.00 C ATOM 183 C ALA A 14 -3.484 1.480 4.799 1.00 0.00 C ATOM 184 O ALA A 14 -3.182 0.795 5.775 1.00 0.00 O ATOM 185 CB ALA A 14 -3.603 3.502 6.268 1.00 0.00 C ATOM 0 H ALA A 14 -5.995 3.141 5.827 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.782 3.485 4.138 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.514 3.546 6.258 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.006 4.511 6.354 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.935 2.906 7.118 1.00 0.00 H new ATOM 191 N PHE A 15 -3.302 1.077 3.545 1.00 0.00 N ATOM 192 CA PHE A 15 -2.723 -0.227 3.238 1.00 0.00 C ATOM 193 C PHE A 15 -1.458 -0.073 2.399 1.00 0.00 C ATOM 194 O PHE A 15 -1.333 -0.667 1.327 1.00 0.00 O ATOM 195 CB PHE A 15 -3.740 -1.100 2.501 1.00 0.00 C ATOM 196 CG PHE A 15 -4.981 -1.383 3.301 1.00 0.00 C ATOM 197 CD1 PHE A 15 -4.892 -1.747 4.635 1.00 0.00 C ATOM 198 CD2 PHE A 15 -6.234 -1.285 2.718 1.00 0.00 C ATOM 199 CE1 PHE A 15 -6.031 -2.008 5.372 1.00 0.00 C ATOM 200 CE2 PHE A 15 -7.376 -1.544 3.451 1.00 0.00 C ATOM 201 CZ PHE A 15 -7.276 -1.907 4.780 1.00 0.00 C ATOM 0 H PHE A 15 -3.547 1.634 2.726 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.457 -0.712 4.177 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.022 -0.608 1.570 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.268 -2.045 2.232 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.922 -1.828 5.103 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.319 -1.003 1.679 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.949 -2.291 6.411 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.347 -1.463 2.985 1.00 0.00 H new ATOM 0 HZ PHE A 15 -8.167 -2.111 5.355 1.00 0.00 H new ATOM 211 N TYR A 16 -0.521 0.728 2.894 1.00 0.00 N ATOM 212 CA TYR A 16 0.736 0.965 2.194 1.00 0.00 C ATOM 213 C TYR A 16 1.789 -0.058 2.618 1.00 0.00 C ATOM 214 O TYR A 16 2.380 0.054 3.692 1.00 0.00 O ATOM 215 CB TYR A 16 1.231 2.392 2.467 1.00 0.00 C ATOM 216 CG TYR A 16 2.708 2.603 2.213 1.00 0.00 C ATOM 217 CD1 TYR A 16 3.279 2.273 0.989 1.00 0.00 C ATOM 218 CD2 TYR A 16 3.532 3.133 3.199 1.00 0.00 C ATOM 219 CE1 TYR A 16 4.627 2.467 0.756 1.00 0.00 C ATOM 220 CE2 TYR A 16 4.881 3.329 2.972 1.00 0.00 C ATOM 221 CZ TYR A 16 5.424 2.994 1.750 1.00 0.00 C ATOM 222 OH TYR A 16 6.767 3.186 1.521 1.00 0.00 O ATOM 0 H TYR A 16 -0.609 1.226 3.780 1.00 0.00 H new ATOM 0 HA TYR A 16 0.565 0.853 1.123 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.665 3.085 1.844 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.014 2.646 3.504 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.659 1.858 0.208 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.111 3.396 4.158 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.055 2.207 -0.201 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.507 3.743 3.749 1.00 0.00 H new ATOM 0 HH TYR A 16 7.184 3.566 2.322 1.00 0.00 H new ATOM 232 N THR A 17 2.019 -1.051 1.765 1.00 0.00 N ATOM 233 CA THR A 17 3.001 -2.090 2.048 1.00 0.00 C ATOM 234 C THR A 17 4.154 -2.033 1.051 1.00 0.00 C ATOM 235 O THR A 17 3.943 -2.101 -0.160 1.00 0.00 O ATOM 236 CB THR A 17 2.343 -3.471 2.008 1.00 0.00 C ATOM 237 OG1 THR A 17 3.311 -4.492 2.168 1.00 0.00 O ATOM 238 CG2 THR A 17 1.598 -3.741 0.719 1.00 0.00 C ATOM 0 H THR A 17 1.538 -1.158 0.872 1.00 0.00 H new ATOM 0 HA THR A 17 3.399 -1.916 3.048 1.00 0.00 H new ATOM 0 HB THR A 17 1.627 -3.474 2.830 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.871 -5.367 2.141 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.155 -4.736 0.756 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.810 -2.998 0.592 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.291 -3.683 -0.121 1.00 0.00 H new ATOM 246 N THR A 18 5.371 -1.906 1.567 1.00 0.00 N ATOM 247 CA THR A 18 6.558 -1.837 0.723 1.00 0.00 C ATOM 248 C THR A 18 7.124 -3.229 0.463 1.00 0.00 C ATOM 249 O THR A 18 6.528 -4.235 0.850 1.00 0.00 O ATOM 250 CB THR A 18 7.624 -0.958 1.379 1.00 0.00 C ATOM 251 OG1 THR A 18 8.138 -1.578 2.543 1.00 0.00 O ATOM 252 CG2 THR A 18 7.111 0.409 1.774 1.00 0.00 C ATOM 0 H THR A 18 5.562 -1.849 2.567 1.00 0.00 H new ATOM 0 HA THR A 18 6.268 -1.398 -0.232 1.00 0.00 H new ATOM 0 HB THR A 18 8.400 -0.832 0.624 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.819 -1.001 2.947 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.917 0.981 2.233 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.753 0.933 0.888 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.293 0.299 2.486 1.00 0.00 H new