USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -170:sc= -1.05 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.278 X(o=-0.28,f=0.055) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N LEU A 3 -2.347 -11.170 -5.683 1.00 0.00 N ATOM 27 CA LEU A 3 -1.786 -9.870 -6.115 1.00 0.00 C ATOM 28 C LEU A 3 -2.791 -8.701 -6.096 1.00 0.00 C ATOM 29 O LEU A 3 -2.461 -7.608 -5.645 1.00 0.00 O ATOM 30 CB LEU A 3 -1.115 -9.953 -7.494 1.00 0.00 C ATOM 31 CG LEU A 3 -2.079 -10.170 -8.668 1.00 0.00 C ATOM 32 CD1 LEU A 3 -1.488 -9.541 -9.930 1.00 0.00 C ATOM 33 CD2 LEU A 3 -2.351 -11.657 -8.909 1.00 0.00 C ATOM 0 HA LEU A 3 -1.031 -9.649 -5.360 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.556 -9.033 -7.666 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.391 -10.768 -7.482 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.029 -9.695 -8.421 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.170 -9.693 -10.766 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.343 -8.473 -9.770 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.529 -10.008 -10.155 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.038 -11.770 -9.748 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.414 -12.166 -9.136 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.795 -12.095 -8.015 1.00 0.00 H new ATOM 45 N ALA A 4 -4.040 -9.008 -6.457 1.00 0.00 N ATOM 46 CA ALA A 4 -5.181 -8.070 -6.390 1.00 0.00 C ATOM 47 C ALA A 4 -5.397 -7.480 -4.980 1.00 0.00 C ATOM 48 O ALA A 4 -5.799 -6.330 -4.839 1.00 0.00 O ATOM 49 CB ALA A 4 -6.447 -8.786 -6.871 1.00 0.00 C ATOM 0 H ALA A 4 -4.299 -9.929 -6.811 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.953 -7.226 -7.040 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.293 -8.100 -6.824 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.307 -9.121 -7.899 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.643 -9.647 -6.232 1.00 0.00 H new ATOM 55 N SER A 5 -4.934 -8.234 -3.984 1.00 0.00 N ATOM 56 CA SER A 5 -4.936 -7.864 -2.555 1.00 0.00 C ATOM 57 C SER A 5 -3.553 -7.410 -2.055 1.00 0.00 C ATOM 58 O SER A 5 -3.450 -6.630 -1.110 1.00 0.00 O ATOM 59 CB SER A 5 -5.396 -9.052 -1.708 1.00 0.00 C ATOM 60 OG SER A 5 -6.538 -8.654 -0.951 1.00 0.00 O ATOM 0 H SER A 5 -4.530 -9.156 -4.148 1.00 0.00 H new ATOM 0 HA SER A 5 -5.623 -7.024 -2.452 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.642 -9.900 -2.347 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.595 -9.376 -1.043 1.00 0.00 H new ATOM 0 HG SER A 5 -6.846 -9.406 -0.404 1.00 0.00 H new ATOM 66 N THR A 6 -2.484 -7.881 -2.698 1.00 0.00 N ATOM 67 CA THR A 6 -1.091 -7.427 -2.462 1.00 0.00 C ATOM 68 C THR A 6 -0.938 -5.902 -2.649 1.00 0.00 C ATOM 69 O THR A 6 -0.185 -5.259 -1.918 1.00 0.00 O ATOM 70 CB THR A 6 -0.131 -8.217 -3.373 1.00 0.00 C ATOM 71 OG1 THR A 6 -0.411 -9.616 -3.239 1.00 0.00 O ATOM 72 CG2 THR A 6 1.347 -7.979 -3.041 1.00 0.00 C ATOM 0 H THR A 6 -2.551 -8.604 -3.414 1.00 0.00 H new ATOM 0 HA THR A 6 -0.832 -7.629 -1.423 1.00 0.00 H new ATOM 0 HB THR A 6 -0.296 -7.868 -4.392 1.00 0.00 H new ATOM 0 HG1 THR A 6 0.290 -10.134 -3.687 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.971 -8.563 -3.718 1.00 0.00 H new ATOM 0 HG22 THR A 6 1.580 -6.920 -3.156 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.543 -8.284 -2.013 1.00 0.00 H new ATOM 80 N LEU A 7 -1.788 -5.327 -3.503 1.00 0.00 N ATOM 81 CA LEU A 7 -1.905 -3.862 -3.678 1.00 0.00 C ATOM 82 C LEU A 7 -2.890 -3.161 -2.726 1.00 0.00 C ATOM 83 O LEU A 7 -2.934 -1.938 -2.691 1.00 0.00 O ATOM 84 CB LEU A 7 -2.260 -3.558 -5.134 1.00 0.00 C ATOM 85 CG LEU A 7 -1.007 -3.566 -6.009 1.00 0.00 C ATOM 86 CD1 LEU A 7 -1.319 -4.206 -7.363 1.00 0.00 C ATOM 87 CD2 LEU A 7 -0.504 -2.134 -6.212 1.00 0.00 C ATOM 0 H LEU A 7 -2.421 -5.860 -4.099 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.931 -3.450 -3.414 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.971 -4.297 -5.502 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.749 -2.586 -5.199 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.231 -4.149 -5.512 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.421 -4.208 -7.980 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.657 -5.231 -7.212 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.102 -3.636 -7.863 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.389 -2.147 -6.837 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.279 -1.542 -6.699 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.264 -1.692 -5.245 1.00 0.00 H new ATOM 99 N THR A 8 -3.469 -3.939 -1.816 1.00 0.00 N ATOM 100 CA THR A 8 -4.416 -3.479 -0.771 1.00 0.00 C ATOM 101 C THR A 8 -3.724 -3.457 0.613 1.00 0.00 C ATOM 102 O THR A 8 -4.192 -2.811 1.544 1.00 0.00 O ATOM 103 CB THR A 8 -5.655 -4.397 -0.801 1.00 0.00 C ATOM 104 OG1 THR A 8 -6.163 -4.425 -2.140 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.779 -3.973 0.153 1.00 0.00 C ATOM 0 H THR A 8 -3.295 -4.943 -1.773 1.00 0.00 H new ATOM 0 HA THR A 8 -4.740 -2.457 -0.967 1.00 0.00 H new ATOM 0 HB THR A 8 -5.327 -5.380 -0.462 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.951 -5.006 -2.179 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.611 -4.672 0.068 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.407 -3.974 1.177 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.119 -2.971 -0.108 1.00 0.00 H new ATOM 113 N ARG A 9 -2.557 -4.098 0.700 1.00 0.00 N ATOM 114 CA ARG A 9 -1.714 -4.118 1.913 1.00 0.00 C ATOM 115 C ARG A 9 -0.593 -3.070 1.896 1.00 0.00 C ATOM 116 O ARG A 9 -0.510 -2.231 2.789 1.00 0.00 O ATOM 117 CB ARG A 9 -1.100 -5.500 2.133 1.00 0.00 C ATOM 118 CG ARG A 9 -2.182 -6.496 2.532 1.00 0.00 C ATOM 119 CD ARG A 9 -1.644 -7.424 3.618 1.00 0.00 C ATOM 120 NE ARG A 9 -2.763 -8.215 4.157 1.00 0.00 N ATOM 121 CZ ARG A 9 -3.683 -7.813 5.040 1.00 0.00 C ATOM 122 NH1 ARG A 9 -3.682 -6.598 5.581 1.00 0.00 N ATOM 123 NH2 ARG A 9 -4.641 -8.650 5.400 1.00 0.00 N ATOM 0 H ARG A 9 -2.159 -4.627 -0.076 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.385 -3.870 2.735 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.604 -5.835 1.222 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.338 -5.448 2.910 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.063 -5.966 2.895 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.494 -7.077 1.664 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.878 -8.082 3.208 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.174 -6.844 4.412 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.845 -9.174 3.820 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.957 -5.927 5.326 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.406 -6.337 6.251 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.672 -9.590 5.005 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.349 -8.356 6.073 1.00 0.00 H new ATOM 137 N TRP A 10 0.202 -3.065 0.828 1.00 0.00 N ATOM 138 CA TRP A 10 1.234 -2.029 0.621 1.00 0.00 C ATOM 139 C TRP A 10 0.636 -0.605 0.540 1.00 0.00 C ATOM 140 O TRP A 10 1.211 0.350 1.065 1.00 0.00 O ATOM 141 CB TRP A 10 2.099 -2.445 -0.583 1.00 0.00 C ATOM 142 CG TRP A 10 2.368 -1.334 -1.592 1.00 0.00 C ATOM 143 CD1 TRP A 10 1.683 -1.148 -2.722 1.00 0.00 C ATOM 144 CD2 TRP A 10 3.277 -0.292 -1.472 1.00 0.00 C ATOM 145 NE1 TRP A 10 2.117 -0.038 -3.325 1.00 0.00 N ATOM 146 CE2 TRP A 10 3.095 0.514 -2.588 1.00 0.00 C ATOM 147 CE3 TRP A 10 4.211 0.052 -0.506 1.00 0.00 C ATOM 148 CZ2 TRP A 10 3.848 1.653 -2.750 1.00 0.00 C ATOM 149 CZ3 TRP A 10 4.950 1.223 -0.648 1.00 0.00 C ATOM 150 CH2 TRP A 10 4.778 2.021 -1.775 1.00 0.00 C ATOM 0 H TRP A 10 0.158 -3.764 0.087 1.00 0.00 H new ATOM 0 HA TRP A 10 1.889 -1.965 1.490 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.054 -2.820 -0.214 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.608 -3.272 -1.096 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.900 -1.794 -3.091 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.762 0.332 -4.206 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.364 -0.586 0.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 3.720 2.263 -3.632 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.656 1.512 0.116 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.362 2.922 -1.895 1.00 0.00 H new ATOM 161 N ALA A 11 -0.614 -0.547 0.071 1.00 0.00 N ATOM 162 CA ALA A 11 -1.445 0.677 0.050 1.00 0.00 C ATOM 163 C ALA A 11 -1.880 1.175 1.444 1.00 0.00 C ATOM 164 O ALA A 11 -2.405 2.276 1.583 1.00 0.00 O ATOM 165 CB ALA A 11 -2.680 0.439 -0.819 1.00 0.00 C ATOM 0 H ALA A 11 -1.093 -1.361 -0.314 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.816 1.464 -0.366 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.293 1.340 -0.835 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.369 0.194 -1.834 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.260 -0.387 -0.408 1.00 0.00 H new ATOM 171 N HIS A 12 -1.534 0.400 2.471 1.00 0.00 N ATOM 172 CA HIS A 12 -1.751 0.743 3.890 1.00 0.00 C ATOM 173 C HIS A 12 -0.438 1.052 4.643 1.00 0.00 C ATOM 174 O HIS A 12 -0.440 1.254 5.855 1.00 0.00 O ATOM 175 CB HIS A 12 -2.494 -0.420 4.555 1.00 0.00 C ATOM 176 CG HIS A 12 -3.998 -0.161 4.616 1.00 0.00 C ATOM 177 ND1 HIS A 12 -4.608 0.471 5.612 1.00 0.00 N ATOM 178 CD2 HIS A 12 -4.929 -0.553 3.745 1.00 0.00 C ATOM 179 CE1 HIS A 12 -5.915 0.471 5.362 1.00 0.00 C ATOM 180 NE2 HIS A 12 -6.112 -0.164 4.211 1.00 0.00 N ATOM 0 H HIS A 12 -1.084 -0.507 2.345 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.342 1.657 3.936 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -2.304 -1.339 4.001 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.108 -0.571 5.563 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.753 -1.091 2.825 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.681 0.910 5.985 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -7.014 -0.325 3.763 1.00 0.00 H new ATOM 189 N TYR A 13 0.633 1.219 3.869 1.00 0.00 N ATOM 190 CA TYR A 13 1.981 1.572 4.357 1.00 0.00 C ATOM 191 C TYR A 13 2.443 2.949 3.877 1.00 0.00 C ATOM 192 O TYR A 13 2.552 3.888 4.666 1.00 0.00 O ATOM 193 CB TYR A 13 3.005 0.529 3.906 1.00 0.00 C ATOM 194 CG TYR A 13 3.216 -0.548 4.954 1.00 0.00 C ATOM 195 CD1 TYR A 13 3.511 -0.206 6.272 1.00 0.00 C ATOM 196 CD2 TYR A 13 3.236 -1.876 4.548 1.00 0.00 C ATOM 197 CE1 TYR A 13 3.832 -1.200 7.183 1.00 0.00 C ATOM 198 CE2 TYR A 13 3.562 -2.867 5.461 1.00 0.00 C ATOM 199 CZ TYR A 13 3.847 -2.522 6.773 1.00 0.00 C ATOM 200 OH TYR A 13 4.104 -3.497 7.688 1.00 0.00 O ATOM 0 H TYR A 13 0.594 1.111 2.855 1.00 0.00 H new ATOM 0 HA TYR A 13 1.913 1.596 5.445 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.670 0.070 2.976 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.955 1.021 3.694 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.490 0.828 6.582 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.999 -2.135 3.527 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.069 -0.945 8.205 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.594 -3.901 5.152 1.00 0.00 H new ATOM 0 HH TYR A 13 4.079 -4.373 7.249 1.00 0.00 H new