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 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 2.370 -7.024 1.080 1.00 0.00 N ATOM 14 CA ILE A 2 3.147 -7.728 0.067 1.00 0.00 C ATOM 15 C ILE A 2 4.642 -7.626 0.352 1.00 0.00 C ATOM 16 O ILE A 2 5.387 -8.587 0.162 1.00 0.00 O ATOM 17 CB ILE A 2 2.866 -7.175 -1.343 1.00 0.00 C ATOM 18 CG1 ILE A 2 1.371 -7.261 -1.659 1.00 0.00 C ATOM 19 CG2 ILE A 2 3.677 -7.935 -2.381 1.00 0.00 C ATOM 20 CD1 ILE A 2 0.772 -5.947 -2.109 1.00 0.00 C ATOM 0 HA ILE A 2 2.842 -8.774 0.106 1.00 0.00 H new ATOM 0 HB ILE A 2 3.165 -6.127 -1.373 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.215 -8.008 -2.438 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.840 -7.609 -0.773 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.468 -7.533 -3.372 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.739 -7.827 -2.163 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.406 -8.990 -2.353 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.290 -6.083 -2.315 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.896 -5.202 -1.323 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.277 -5.608 -3.013 1.00 0.00 H new ATOM 32 N GLY A 3 5.073 -6.455 0.810 1.00 0.00 N ATOM 33 CA GLY A 3 6.477 -6.250 1.116 1.00 0.00 C ATOM 34 C GLY A 3 6.695 -5.140 2.125 1.00 0.00 C ATOM 35 O GLY A 3 7.181 -4.064 1.779 1.00 0.00 O ATOM 0 H GLY A 3 4.476 -5.645 0.975 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.900 -7.177 1.503 1.00 0.00 H new ATOM 0 HA3 GLY A 3 7.015 -6.013 0.198 1.00 0.00 H new ATOM 39 N MET A 4 6.332 -5.401 3.377 1.00 0.00 N ATOM 40 CA MET A 4 6.490 -4.415 4.439 1.00 0.00 C ATOM 41 C MET A 4 7.917 -4.421 4.979 1.00 0.00 C ATOM 42 O MET A 4 8.332 -3.494 5.673 1.00 0.00 O ATOM 43 CB MET A 4 5.502 -4.693 5.573 1.00 0.00 C ATOM 44 CG MET A 4 4.621 -3.503 5.917 1.00 0.00 C ATOM 45 SD MET A 4 4.144 -3.470 7.655 1.00 0.00 S ATOM 46 CE MET A 4 2.379 -3.199 7.518 1.00 0.00 C ATOM 0 H MET A 4 5.927 -6.287 3.680 1.00 0.00 H new ATOM 0 HA MET A 4 6.283 -3.430 4.020 1.00 0.00 H new ATOM 0 HB2 MET A 4 4.869 -5.535 5.294 1.00 0.00 H new ATOM 0 HB3 MET A 4 6.057 -4.993 6.462 1.00 0.00 H new ATOM 0 HG2 MET A 4 5.150 -2.582 5.672 1.00 0.00 H new ATOM 0 HG3 MET A 4 3.724 -3.530 5.299 1.00 0.00 H new ATOM 0 HE1 MET A 4 1.939 -3.155 8.514 1.00 0.00 H new ATOM 0 HE2 MET A 4 2.195 -2.259 6.998 1.00 0.00 H new ATOM 0 HE3 MET A 4 1.928 -4.018 6.958 1.00 0.00 H new ATOM 56 N GLY A 5 8.662 -5.474 4.657 1.00 0.00 N ATOM 57 CA GLY A 5 10.034 -5.581 5.118 1.00 0.00 C ATOM 58 C GLY A 5 10.979 -4.686 4.341 1.00 0.00 C ATOM 59 O GLY A 5 12.086 -4.397 4.795 1.00 0.00 O ATOM 0 H GLY A 5 8.340 -6.255 4.085 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.080 -5.321 6.176 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.364 -6.616 5.030 1.00 0.00 H new ATOM 63 N VAL A 6 10.543 -4.248 3.164 1.00 0.00 N ATOM 64 CA VAL A 6 11.358 -3.382 2.321 1.00 0.00 C ATOM 65 C VAL A 6 11.220 -1.922 2.738 1.00 0.00 C ATOM 66 O VAL A 6 12.157 -1.134 2.603 1.00 0.00 O ATOM 67 CB VAL A 6 10.972 -3.519 0.836 1.00 0.00 C ATOM 68 CG1 VAL A 6 9.685 -2.762 0.547 1.00 0.00 C ATOM 69 CG2 VAL A 6 12.103 -3.027 -0.055 1.00 0.00 C ATOM 0 H VAL A 6 9.630 -4.479 2.773 1.00 0.00 H new ATOM 0 HA VAL A 6 12.393 -3.698 2.450 1.00 0.00 H new ATOM 0 HB VAL A 6 10.801 -4.573 0.618 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.428 -2.870 -0.507 1.00 0.00 H new ATOM 0 HG12 VAL A 6 8.880 -3.166 1.160 1.00 0.00 H new ATOM 0 HG13 VAL A 6 9.824 -1.706 0.780 1.00 0.00 H new ATOM 0 HG21 VAL A 6 11.814 -3.131 -1.101 1.00 0.00 H new ATOM 0 HG22 VAL A 6 12.308 -1.979 0.162 1.00 0.00 H new ATOM 0 HG23 VAL A 6 12.999 -3.619 0.134 1.00 0.00 H new ATOM 79 N THR A 7 10.044 -1.566 3.246 1.00 0.00 N ATOM 80 CA THR A 7 9.782 -0.200 3.683 1.00 0.00 C ATOM 81 C THR A 7 10.384 0.062 5.058 1.00 0.00 C ATOM 82 O THR A 7 10.906 1.146 5.322 1.00 0.00 O ATOM 83 CB THR A 7 8.271 0.094 3.731 1.00 0.00 C ATOM 84 OG1 THR A 7 8.036 1.342 4.393 1.00 0.00 O ATOM 85 CG2 THR A 7 7.526 -1.018 4.454 1.00 0.00 C ATOM 0 H THR A 7 9.258 -2.205 3.365 1.00 0.00 H new ATOM 0 HA THR A 7 10.250 0.461 2.953 1.00 0.00 H new ATOM 0 HB THR A 7 7.901 0.151 2.707 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.073 1.523 4.418 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.461 -0.788 4.475 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.683 -1.961 3.931 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.899 -1.102 5.475 1.00 0.00 H new ATOM 93 N TYR A 8 10.308 -0.935 5.932 1.00 0.00 N ATOM 94 CA TYR A 8 10.844 -0.811 7.282 1.00 0.00 C ATOM 95 C TYR A 8 12.370 -0.806 7.265 1.00 0.00 C ATOM 96 O TYR A 8 13.013 -0.448 8.252 1.00 0.00 O ATOM 97 CB TYR A 8 10.337 -1.955 8.162 1.00 0.00 C ATOM 98 CG TYR A 8 10.635 -1.766 9.632 1.00 0.00 C ATOM 99 CD1 TYR A 8 11.838 -2.195 10.178 1.00 0.00 C ATOM 100 CD2 TYR A 8 9.713 -1.159 10.476 1.00 0.00 C ATOM 101 CE1 TYR A 8 12.115 -2.025 11.521 1.00 0.00 C ATOM 102 CE2 TYR A 8 9.981 -0.984 11.820 1.00 0.00 C ATOM 103 CZ TYR A 8 11.183 -1.419 12.337 1.00 0.00 C ATOM 104 OH TYR A 8 11.454 -1.247 13.676 1.00 0.00 O ATOM 0 H TYR A 8 9.880 -1.839 5.730 1.00 0.00 H new ATOM 0 HA TYR A 8 10.500 0.137 7.696 1.00 0.00 H new ATOM 0 HB2 TYR A 8 9.260 -2.055 8.028 1.00 0.00 H new ATOM 0 HB3 TYR A 8 10.788 -2.888 7.826 1.00 0.00 H new ATOM 0 HD1 TYR A 8 12.570 -2.670 9.541 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.770 -0.818 10.074 1.00 0.00 H new ATOM 0 HE1 TYR A 8 13.056 -2.365 11.929 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.253 -0.509 12.462 1.00 0.00 H new ATOM 0 HH TYR A 8 10.695 -0.803 14.109 1.00 0.00 H new ATOM 114 N LEU A 9 12.943 -1.206 6.135 1.00 0.00 N ATOM 115 CA LEU A 9 14.393 -1.248 5.986 1.00 0.00 C ATOM 116 C LEU A 9 14.875 -0.155 5.037 1.00 0.00 C ATOM 117 O LEU A 9 15.999 0.332 5.155 1.00 0.00 O ATOM 118 CB LEU A 9 14.833 -2.619 5.468 1.00 0.00 C ATOM 119 CG LEU A 9 15.459 -3.557 6.501 1.00 0.00 C ATOM 120 CD1 LEU A 9 15.815 -4.891 5.863 1.00 0.00 C ATOM 121 CD2 LEU A 9 16.690 -2.917 7.126 1.00 0.00 C ATOM 0 H LEU A 9 12.425 -1.506 5.309 1.00 0.00 H new ATOM 0 HA LEU A 9 14.839 -1.076 6.966 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.966 -3.116 5.033 1.00 0.00 H new ATOM 0 HB3 LEU A 9 15.551 -2.467 4.662 1.00 0.00 H new ATOM 0 HG LEU A 9 14.729 -3.738 7.290 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.259 -5.546 6.613 1.00 0.00 H new ATOM 0 HD12 LEU A 9 14.913 -5.356 5.464 1.00 0.00 H new ATOM 0 HD13 LEU A 9 16.528 -4.729 5.055 1.00 0.00 H new ATOM 0 HD21 LEU A 9 17.122 -3.599 7.859 1.00 0.00 H new ATOM 0 HD22 LEU A 9 17.425 -2.706 6.349 1.00 0.00 H new ATOM 0 HD23 LEU A 9 16.406 -1.987 7.619 1.00 0.00 H new ATOM 133 N ALA A 10 14.016 0.227 4.098 1.00 0.00 N ATOM 134 CA ALA A 10 14.352 1.265 3.131 1.00 0.00 C ATOM 135 C ALA A 10 13.710 2.596 3.510 1.00 0.00 C ATOM 136 O ALA A 10 14.400 3.596 3.707 1.00 0.00 O ATOM 137 CB ALA A 10 13.919 0.846 1.734 1.00 0.00 C ATOM 0 H ALA A 10 13.082 -0.167 3.986 1.00 0.00 H new ATOM 0 HA ALA A 10 15.434 1.398 3.139 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.176 1.631 1.023 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.429 -0.077 1.457 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.841 0.683 1.721 1.00 0.00 H new ATOM 143 N LEU A 11 12.385 2.601 3.609 1.00 0.00 N ATOM 144 CA LEU A 11 11.649 3.810 3.963 1.00 0.00 C ATOM 145 C LEU A 11 11.906 4.198 5.416 1.00 0.00 C ATOM 146 O LEU A 11 11.566 5.301 5.845 1.00 0.00 O ATOM 147 CB LEU A 11 10.150 3.603 3.737 1.00 0.00 C ATOM 148 CG LEU A 11 9.656 3.792 2.302 1.00 0.00 C ATOM 149 CD1 LEU A 11 8.174 3.467 2.201 1.00 0.00 C ATOM 150 CD2 LEU A 11 9.926 5.212 1.828 1.00 0.00 C ATOM 0 H LEU A 11 11.799 1.782 3.449 1.00 0.00 H new ATOM 0 HA LEU A 11 11.999 4.619 3.322 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.890 2.595 4.060 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.607 4.294 4.381 1.00 0.00 H new ATOM 0 HG LEU A 11 10.203 3.105 1.656 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.840 3.607 1.173 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.007 2.432 2.499 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.611 4.129 2.859 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.568 5.328 0.805 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.406 5.917 2.477 1.00 0.00 H new ATOM 0 HD23 LEU A 11 10.997 5.409 1.862 1.00 0.00 H new ATOM 162 N LEU A 12 12.511 3.285 6.168 1.00 0.00 N ATOM 163 CA LEU A 12 12.817 3.532 7.573 1.00 0.00 C ATOM 164 C LEU A 12 14.301 3.828 7.763 1.00 0.00 C ATOM 165 O LEU A 12 14.676 4.682 8.567 1.00 0.00 O ATOM 166 CB LEU A 12 12.413 2.327 8.423 1.00 0.00 C ATOM 167 CG LEU A 12 11.394 2.598 9.531 1.00 0.00 C ATOM 168 CD1 LEU A 12 11.898 3.688 10.465 1.00 0.00 C ATOM 169 CD2 LEU A 12 10.048 2.984 8.935 1.00 0.00 C ATOM 0 H LEU A 12 12.799 2.367 5.829 1.00 0.00 H new ATOM 0 HA LEU A 12 12.247 4.403 7.895 1.00 0.00 H new ATOM 0 HB2 LEU A 12 12.006 1.562 7.762 1.00 0.00 H new ATOM 0 HB3 LEU A 12 13.312 1.911 8.878 1.00 0.00 H new ATOM 0 HG LEU A 12 11.264 1.684 10.110 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.160 3.867 11.247 1.00 0.00 H new ATOM 0 HD12 LEU A 12 12.838 3.373 10.918 1.00 0.00 H new ATOM 0 HD13 LEU A 12 12.058 4.606 9.900 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.335 3.173 9.738 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.162 3.884 8.331 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.681 2.171 8.308 1.00 0.00 H new ATOM 181 N ALA A 13 15.141 3.119 7.017 1.00 0.00 N ATOM 182 CA ALA A 13 16.584 3.308 7.100 1.00 0.00 C ATOM 183 C ALA A 13 17.100 4.125 5.920 1.00 0.00 C ATOM 184 O ALA A 13 17.644 5.214 6.098 1.00 0.00 O ATOM 185 CB ALA A 13 17.291 1.962 7.161 1.00 0.00 C ATOM 0 H ALA A 13 14.847 2.408 6.348 1.00 0.00 H new ATOM 0 HA ALA A 13 16.800 3.861 8.014 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.368 2.119 7.223 1.00 0.00 H new ATOM 0 HB2 ALA A 13 16.953 1.413 8.040 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.059 1.388 6.264 1.00 0.00 H new ATOM 191 N ALA A 14 16.924 3.591 4.715 1.00 0.00 N ATOM 192 CA ALA A 14 17.371 4.272 3.506 1.00 0.00 C ATOM 193 C ALA A 14 16.837 5.700 3.451 1.00 0.00 C ATOM 194 O ALA A 14 17.414 6.563 2.789 1.00 0.00 O ATOM 195 CB ALA A 14 16.935 3.496 2.272 1.00 0.00 C ATOM 0 H ALA A 14 16.475 2.690 4.551 1.00 0.00 H new ATOM 0 HA ALA A 14 18.460 4.319 3.527 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.275 4.016 1.376 1.00 0.00 H new ATOM 0 HB2 ALA A 14 17.369 2.496 2.299 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.848 3.419 2.256 1.00 0.00 H new ATOM 201 N PHE A 15 15.733 5.941 4.150 1.00 0.00 N ATOM 202 CA PHE A 15 15.121 7.264 4.178 1.00 0.00 C ATOM 203 C PHE A 15 16.054 8.281 4.830 1.00 0.00 C ATOM 204 O PHE A 15 16.025 9.467 4.501 1.00 0.00 O ATOM 205 CB PHE A 15 13.791 7.218 4.934 1.00 0.00 C ATOM 206 CG PHE A 15 12.824 8.287 4.513 1.00 0.00 C ATOM 207 CD1 PHE A 15 12.281 8.285 3.238 1.00 0.00 C ATOM 208 CD2 PHE A 15 12.459 9.295 5.391 1.00 0.00 C ATOM 209 CE1 PHE A 15 11.391 9.268 2.847 1.00 0.00 C ATOM 210 CE2 PHE A 15 11.569 10.279 5.005 1.00 0.00 C ATOM 211 CZ PHE A 15 11.035 10.267 3.732 1.00 0.00 C ATOM 0 H PHE A 15 15.244 5.238 4.704 1.00 0.00 H new ATOM 0 HA PHE A 15 14.936 7.573 3.149 1.00 0.00 H new ATOM 0 HB2 PHE A 15 13.330 6.242 4.782 1.00 0.00 H new ATOM 0 HB3 PHE A 15 13.986 7.316 6.002 1.00 0.00 H new ATOM 0 HD1 PHE A 15 12.556 7.507 2.542 1.00 0.00 H new ATOM 0 HD2 PHE A 15 12.875 9.312 6.388 1.00 0.00 H new ATOM 0 HE1 PHE A 15 10.975 9.255 1.851 1.00 0.00 H new ATOM 0 HE2 PHE A 15 11.291 11.058 5.700 1.00 0.00 H new ATOM 0 HZ PHE A 15 10.341 11.037 3.429 1.00 0.00 H new ATOM 221 N LYS A 16 16.880 7.808 5.756 1.00 0.00 N ATOM 222 CA LYS A 16 17.823 8.674 6.455 1.00 0.00 C ATOM 223 C LYS A 16 19.012 9.014 5.563 1.00 0.00 C ATOM 224 O LYS A 16 19.693 10.018 5.775 1.00 0.00 O ATOM 225 CB LYS A 16 18.311 7.999 7.739 1.00 0.00 C ATOM 226 CG LYS A 16 17.266 7.957 8.840 1.00 0.00 C ATOM 227 CD LYS A 16 16.792 6.538 9.105 1.00 0.00 C ATOM 228 CE LYS A 16 17.552 5.903 10.259 1.00 0.00 C ATOM 229 NZ LYS A 16 16.732 5.852 11.501 1.00 0.00 N ATOM 0 H LYS A 16 16.916 6.829 6.041 1.00 0.00 H new ATOM 0 HA LYS A 16 17.308 9.599 6.712 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.624 6.981 7.508 1.00 0.00 H new ATOM 0 HB3 LYS A 16 19.191 8.527 8.105 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.683 8.379 9.755 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.416 8.579 8.560 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.726 6.546 9.331 1.00 0.00 H new ATOM 0 HD3 LYS A 16 16.923 5.936 8.206 1.00 0.00 H new ATOM 0 HE2 LYS A 16 17.855 4.893 9.982 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.464 6.469 10.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.285 5.413 12.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.463 6.817 11.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.874 5.290 11.328 1.00 0.00 H new