USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 121 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 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= -2.09 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ILE A 2 2.195 -5.782 2.048 1.00 0.00 N ATOM 14 CA ILE A 2 3.030 -6.518 1.107 1.00 0.00 C ATOM 15 C ILE A 2 4.466 -6.005 1.128 1.00 0.00 C ATOM 16 O ILE A 2 4.708 -4.802 1.031 1.00 0.00 O ATOM 17 CB ILE A 2 2.482 -6.419 -0.329 1.00 0.00 C ATOM 18 CG1 ILE A 2 0.978 -6.696 -0.345 1.00 0.00 C ATOM 19 CG2 ILE A 2 3.215 -7.389 -1.244 1.00 0.00 C ATOM 20 CD1 ILE A 2 0.363 -6.617 -1.724 1.00 0.00 C ATOM 0 HA ILE A 2 3.015 -7.562 1.422 1.00 0.00 H new ATOM 0 HB ILE A 2 2.649 -5.407 -0.697 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.795 -7.688 0.069 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.478 -5.981 0.308 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.816 -7.307 -2.255 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.278 -7.148 -1.252 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.076 -8.407 -0.881 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.705 -6.825 -1.658 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.514 -5.618 -2.133 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.836 -7.351 -2.376 1.00 0.00 H new ATOM 32 N GLY A 3 5.417 -6.926 1.253 1.00 0.00 N ATOM 33 CA GLY A 3 6.817 -6.548 1.282 1.00 0.00 C ATOM 34 C GLY A 3 7.098 -5.441 2.280 1.00 0.00 C ATOM 35 O GLY A 3 7.956 -4.590 2.047 1.00 0.00 O ATOM 0 H GLY A 3 5.242 -7.928 1.335 1.00 0.00 H new ATOM 0 HA2 GLY A 3 7.421 -7.420 1.532 1.00 0.00 H new ATOM 0 HA3 GLY A 3 7.123 -6.223 0.288 1.00 0.00 H new ATOM 39 N MET A 4 6.372 -5.452 3.393 1.00 0.00 N ATOM 40 CA MET A 4 6.547 -4.441 4.429 1.00 0.00 C ATOM 41 C MET A 4 7.988 -4.419 4.928 1.00 0.00 C ATOM 42 O MET A 4 8.440 -3.431 5.506 1.00 0.00 O ATOM 43 CB MET A 4 5.595 -4.706 5.596 1.00 0.00 C ATOM 44 CG MET A 4 4.806 -3.480 6.028 1.00 0.00 C ATOM 45 SD MET A 4 5.735 -2.417 7.150 1.00 0.00 S ATOM 46 CE MET A 4 5.053 -2.916 8.730 1.00 0.00 C ATOM 0 H MET A 4 5.657 -6.150 3.601 1.00 0.00 H new ATOM 0 HA MET A 4 6.316 -3.468 3.995 1.00 0.00 H new ATOM 0 HB2 MET A 4 4.898 -5.495 5.314 1.00 0.00 H new ATOM 0 HB3 MET A 4 6.169 -5.076 6.445 1.00 0.00 H new ATOM 0 HG2 MET A 4 4.519 -2.908 5.146 1.00 0.00 H new ATOM 0 HG3 MET A 4 3.884 -3.799 6.515 1.00 0.00 H new ATOM 0 HE1 MET A 4 5.529 -2.346 9.528 1.00 0.00 H new ATOM 0 HE2 MET A 4 3.980 -2.727 8.739 1.00 0.00 H new ATOM 0 HE3 MET A 4 5.236 -3.979 8.886 1.00 0.00 H new ATOM 56 N GLY A 5 8.706 -5.515 4.702 1.00 0.00 N ATOM 57 CA GLY A 5 10.088 -5.600 5.136 1.00 0.00 C ATOM 58 C GLY A 5 11.010 -4.728 4.307 1.00 0.00 C ATOM 59 O GLY A 5 12.171 -4.524 4.664 1.00 0.00 O ATOM 0 H GLY A 5 8.355 -6.346 4.226 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.156 -5.303 6.183 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.421 -6.636 5.076 1.00 0.00 H new ATOM 63 N VAL A 6 10.495 -4.213 3.195 1.00 0.00 N ATOM 64 CA VAL A 6 11.280 -3.359 2.313 1.00 0.00 C ATOM 65 C VAL A 6 11.155 -1.893 2.712 1.00 0.00 C ATOM 66 O VAL A 6 12.081 -1.104 2.522 1.00 0.00 O ATOM 67 CB VAL A 6 10.845 -3.518 0.844 1.00 0.00 C ATOM 68 CG1 VAL A 6 9.600 -2.692 0.563 1.00 0.00 C ATOM 69 CG2 VAL A 6 11.978 -3.126 -0.093 1.00 0.00 C ATOM 0 H VAL A 6 9.537 -4.373 2.884 1.00 0.00 H new ATOM 0 HA VAL A 6 12.319 -3.672 2.413 1.00 0.00 H new ATOM 0 HB VAL A 6 10.604 -4.566 0.667 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.308 -2.817 -0.480 1.00 0.00 H new ATOM 0 HG12 VAL A 6 8.788 -3.026 1.210 1.00 0.00 H new ATOM 0 HG13 VAL A 6 9.810 -1.640 0.757 1.00 0.00 H new ATOM 0 HG21 VAL A 6 11.653 -3.245 -1.127 1.00 0.00 H new ATOM 0 HG22 VAL A 6 12.253 -2.086 0.084 1.00 0.00 H new ATOM 0 HG23 VAL A 6 12.841 -3.766 0.092 1.00 0.00 H new ATOM 79 N THR A 7 10.002 -1.533 3.269 1.00 0.00 N ATOM 80 CA THR A 7 9.754 -0.162 3.695 1.00 0.00 C ATOM 81 C THR A 7 10.359 0.105 5.069 1.00 0.00 C ATOM 82 O THR A 7 10.877 1.190 5.329 1.00 0.00 O ATOM 83 CB THR A 7 8.246 0.148 3.741 1.00 0.00 C ATOM 84 OG1 THR A 7 8.025 1.410 4.381 1.00 0.00 O ATOM 85 CG2 THR A 7 7.492 -0.943 4.487 1.00 0.00 C ATOM 0 H THR A 7 9.225 -2.173 3.435 1.00 0.00 H new ATOM 0 HA THR A 7 10.228 0.488 2.960 1.00 0.00 H new ATOM 0 HB THR A 7 7.874 0.190 2.717 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.064 1.601 4.405 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.429 -0.702 4.507 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.639 -1.897 3.982 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.867 -1.012 5.508 1.00 0.00 H new ATOM 93 N TYR A 8 10.290 -0.892 5.944 1.00 0.00 N ATOM 94 CA TYR A 8 10.829 -0.765 7.292 1.00 0.00 C ATOM 95 C TYR A 8 12.354 -0.775 7.272 1.00 0.00 C ATOM 96 O TYR A 8 13.003 -0.420 8.257 1.00 0.00 O ATOM 97 CB TYR A 8 10.312 -1.897 8.181 1.00 0.00 C ATOM 98 CG TYR A 8 10.615 -1.702 9.649 1.00 0.00 C ATOM 99 CD1 TYR A 8 11.814 -2.142 10.195 1.00 0.00 C ATOM 100 CD2 TYR A 8 9.702 -1.078 10.490 1.00 0.00 C ATOM 101 CE1 TYR A 8 12.095 -1.966 11.536 1.00 0.00 C ATOM 102 CE2 TYR A 8 9.975 -0.897 11.832 1.00 0.00 C ATOM 103 CZ TYR A 8 11.173 -1.343 12.350 1.00 0.00 C ATOM 104 OH TYR A 8 11.448 -1.165 13.687 1.00 0.00 O ATOM 0 H TYR A 8 9.866 -1.798 5.743 1.00 0.00 H new ATOM 0 HA TYR A 8 10.495 0.189 7.700 1.00 0.00 H new ATOM 0 HB2 TYR A 8 9.234 -1.986 8.050 1.00 0.00 H new ATOM 0 HB3 TYR A 8 10.752 -2.837 7.850 1.00 0.00 H new ATOM 0 HD1 TYR A 8 12.539 -2.630 9.560 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.763 -0.728 10.088 1.00 0.00 H new ATOM 0 HE1 TYR A 8 13.032 -2.315 11.945 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.255 -0.409 12.472 1.00 0.00 H new ATOM 0 HH TYR A 8 10.695 -0.709 14.118 1.00 0.00 H new ATOM 114 N LEU A 9 12.922 -1.185 6.143 1.00 0.00 N ATOM 115 CA LEU A 9 14.371 -1.243 5.992 1.00 0.00 C ATOM 116 C LEU A 9 14.862 -0.160 5.037 1.00 0.00 C ATOM 117 O LEU A 9 15.991 0.318 5.151 1.00 0.00 O ATOM 118 CB LEU A 9 14.797 -2.620 5.481 1.00 0.00 C ATOM 119 CG LEU A 9 15.433 -3.552 6.513 1.00 0.00 C ATOM 120 CD1 LEU A 9 15.774 -4.893 5.883 1.00 0.00 C ATOM 121 CD2 LEU A 9 16.676 -2.912 7.114 1.00 0.00 C ATOM 0 H LEU A 9 12.400 -1.482 5.318 1.00 0.00 H new ATOM 0 HA LEU A 9 14.820 -1.071 6.970 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.922 -3.117 5.063 1.00 0.00 H new ATOM 0 HB3 LEU A 9 15.504 -2.479 4.664 1.00 0.00 H new ATOM 0 HG LEU A 9 14.713 -3.723 7.313 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.226 -5.543 6.633 1.00 0.00 H new ATOM 0 HD12 LEU A 9 14.865 -5.357 5.501 1.00 0.00 H new ATOM 0 HD13 LEU A 9 16.476 -4.742 5.063 1.00 0.00 H new ATOM 0 HD21 LEU A 9 17.116 -3.589 7.846 1.00 0.00 H new ATOM 0 HD22 LEU A 9 17.400 -2.712 6.324 1.00 0.00 H new ATOM 0 HD23 LEU A 9 16.404 -1.976 7.602 1.00 0.00 H new ATOM 133 N ALA A 10 14.006 0.224 4.095 1.00 0.00 N ATOM 134 CA ALA A 10 14.352 1.254 3.123 1.00 0.00 C ATOM 135 C ALA A 10 13.719 2.592 3.492 1.00 0.00 C ATOM 136 O ALA A 10 14.417 3.590 3.678 1.00 0.00 O ATOM 137 CB ALA A 10 13.917 0.830 1.728 1.00 0.00 C ATOM 0 H ALA A 10 13.069 -0.163 3.985 1.00 0.00 H new ATOM 0 HA ALA A 10 15.435 1.379 3.132 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.181 1.608 1.012 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.419 -0.098 1.457 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.838 0.676 1.714 1.00 0.00 H new ATOM 143 N LEU A 11 12.395 2.606 3.597 1.00 0.00 N ATOM 144 CA LEU A 11 11.668 3.822 3.944 1.00 0.00 C ATOM 145 C LEU A 11 11.922 4.213 5.396 1.00 0.00 C ATOM 146 O LEU A 11 11.582 5.318 5.822 1.00 0.00 O ATOM 147 CB LEU A 11 10.169 3.628 3.711 1.00 0.00 C ATOM 148 CG LEU A 11 9.684 3.814 2.273 1.00 0.00 C ATOM 149 CD1 LEU A 11 8.200 3.496 2.165 1.00 0.00 C ATOM 150 CD2 LEU A 11 9.963 5.232 1.795 1.00 0.00 C ATOM 0 H LEU A 11 11.803 1.789 3.447 1.00 0.00 H new ATOM 0 HA LEU A 11 12.028 4.626 3.302 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.898 2.624 4.038 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.629 4.328 4.349 1.00 0.00 H new ATOM 0 HG LEU A 11 10.231 3.122 1.633 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.872 3.634 1.135 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.026 2.463 2.466 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.637 4.163 2.817 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.611 5.346 0.770 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.443 5.942 2.438 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.035 5.425 1.834 1.00 0.00 H new ATOM 162 N LEU A 12 12.524 3.301 6.152 1.00 0.00 N ATOM 163 CA LEU A 12 12.826 3.551 7.557 1.00 0.00 C ATOM 164 C LEU A 12 14.313 3.831 7.753 1.00 0.00 C ATOM 165 O LEU A 12 14.694 4.679 8.560 1.00 0.00 O ATOM 166 CB LEU A 12 12.404 2.354 8.411 1.00 0.00 C ATOM 167 CG LEU A 12 11.384 2.641 9.513 1.00 0.00 C ATOM 168 CD1 LEU A 12 11.953 3.622 10.525 1.00 0.00 C ATOM 169 CD2 LEU A 12 10.091 3.178 8.916 1.00 0.00 C ATOM 0 H LEU A 12 12.812 2.382 5.816 1.00 0.00 H new ATOM 0 HA LEU A 12 12.265 4.430 7.873 1.00 0.00 H new ATOM 0 HB2 LEU A 12 11.991 1.591 7.752 1.00 0.00 H new ATOM 0 HB3 LEU A 12 13.296 1.929 8.871 1.00 0.00 H new ATOM 0 HG LEU A 12 11.163 1.707 10.029 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.213 3.814 11.302 1.00 0.00 H new ATOM 0 HD12 LEU A 12 12.851 3.200 10.976 1.00 0.00 H new ATOM 0 HD13 LEU A 12 12.204 4.557 10.024 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.376 3.377 9.715 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.296 4.102 8.375 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.673 2.441 8.230 1.00 0.00 H new ATOM 181 N ALA A 13 15.148 3.115 7.008 1.00 0.00 N ATOM 182 CA ALA A 13 16.592 3.290 7.096 1.00 0.00 C ATOM 183 C ALA A 13 17.120 4.098 5.916 1.00 0.00 C ATOM 184 O ALA A 13 17.690 5.174 6.094 1.00 0.00 O ATOM 185 CB ALA A 13 17.284 1.936 7.163 1.00 0.00 C ATOM 0 H ALA A 13 14.849 2.408 6.336 1.00 0.00 H new ATOM 0 HA ALA A 13 16.811 3.844 8.009 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.362 2.081 7.228 1.00 0.00 H new ATOM 0 HB2 ALA A 13 16.937 1.393 8.042 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.049 1.363 6.266 1.00 0.00 H new ATOM 191 N ALA A 14 16.929 3.572 4.711 1.00 0.00 N ATOM 192 CA ALA A 14 17.385 4.246 3.502 1.00 0.00 C ATOM 193 C ALA A 14 16.848 5.671 3.432 1.00 0.00 C ATOM 194 O ALA A 14 17.413 6.526 2.749 1.00 0.00 O ATOM 195 CB ALA A 14 16.964 3.460 2.269 1.00 0.00 C ATOM 0 H ALA A 14 16.461 2.681 4.546 1.00 0.00 H new ATOM 0 HA ALA A 14 18.473 4.297 3.533 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.311 3.975 1.373 1.00 0.00 H new ATOM 0 HB2 ALA A 14 17.401 2.462 2.307 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.877 3.379 2.243 1.00 0.00 H new ATOM 201 N PHE A 15 15.753 5.922 4.142 1.00 0.00 N ATOM 202 CA PHE A 15 15.138 7.244 4.159 1.00 0.00 C ATOM 203 C PHE A 15 16.044 8.256 4.856 1.00 0.00 C ATOM 204 O PHE A 15 15.984 9.454 4.579 1.00 0.00 O ATOM 205 CB PHE A 15 13.780 7.190 4.861 1.00 0.00 C ATOM 206 CG PHE A 15 12.806 8.219 4.363 1.00 0.00 C ATOM 207 CD1 PHE A 15 12.189 8.070 3.132 1.00 0.00 C ATOM 208 CD2 PHE A 15 12.509 9.337 5.127 1.00 0.00 C ATOM 209 CE1 PHE A 15 11.292 9.016 2.671 1.00 0.00 C ATOM 210 CE2 PHE A 15 11.613 10.285 4.672 1.00 0.00 C ATOM 211 CZ PHE A 15 11.004 10.125 3.442 1.00 0.00 C ATOM 0 H PHE A 15 15.273 5.227 4.713 1.00 0.00 H new ATOM 0 HA PHE A 15 14.992 7.563 3.127 1.00 0.00 H new ATOM 0 HB2 PHE A 15 13.349 6.198 4.725 1.00 0.00 H new ATOM 0 HB3 PHE A 15 13.928 7.330 5.932 1.00 0.00 H new ATOM 0 HD1 PHE A 15 12.411 7.205 2.525 1.00 0.00 H new ATOM 0 HD2 PHE A 15 12.983 9.468 6.088 1.00 0.00 H new ATOM 0 HE1 PHE A 15 10.817 8.888 1.709 1.00 0.00 H new ATOM 0 HE2 PHE A 15 11.389 11.151 5.277 1.00 0.00 H new ATOM 0 HZ PHE A 15 10.304 10.866 3.084 1.00 0.00 H new ATOM 221 N LYS A 16 16.882 7.764 5.762 1.00 0.00 N ATOM 222 CA LYS A 16 17.801 8.623 6.500 1.00 0.00 C ATOM 223 C LYS A 16 18.954 9.077 5.610 1.00 0.00 C ATOM 224 O LYS A 16 20.081 8.602 5.748 1.00 0.00 O ATOM 225 CB LYS A 16 18.347 7.887 7.725 1.00 0.00 C ATOM 226 CG LYS A 16 17.358 7.803 8.875 1.00 0.00 C ATOM 227 CD LYS A 16 16.955 6.366 9.160 1.00 0.00 C ATOM 228 CE LYS A 16 17.855 5.731 10.208 1.00 0.00 C ATOM 229 NZ LYS A 16 17.173 5.612 11.526 1.00 0.00 N ATOM 0 H LYS A 16 16.944 6.775 6.003 1.00 0.00 H new ATOM 0 HA LYS A 16 17.251 9.504 6.829 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.638 6.878 7.432 1.00 0.00 H new ATOM 0 HB3 LYS A 16 19.250 8.392 8.069 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.800 8.242 9.769 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.471 8.390 8.637 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.921 6.338 9.503 1.00 0.00 H new ATOM 0 HD3 LYS A 16 17.001 5.785 8.239 1.00 0.00 H new ATOM 0 HE2 LYS A 16 18.166 4.743 9.869 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.760 6.328 10.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.820 5.175 12.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.899 6.557 11.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.323 5.021 11.425 1.00 0.00 H new