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= -1.94 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 2.366 -6.995 1.063 1.00 0.00 N ATOM 14 CA ILE A 2 3.137 -7.699 0.046 1.00 0.00 C ATOM 15 C ILE A 2 4.633 -7.599 0.323 1.00 0.00 C ATOM 16 O ILE A 2 5.385 -8.543 0.082 1.00 0.00 O ATOM 17 CB ILE A 2 2.849 -7.146 -1.362 1.00 0.00 C ATOM 18 CG1 ILE A 2 3.660 -7.911 -2.410 1.00 0.00 C ATOM 19 CG2 ILE A 2 3.165 -5.659 -1.423 1.00 0.00 C ATOM 20 CD1 ILE A 2 3.206 -7.656 -3.830 1.00 0.00 C ATOM 0 HA ILE A 2 2.832 -8.745 0.086 1.00 0.00 H new ATOM 0 HB ILE A 2 1.789 -7.282 -1.579 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.710 -7.634 -2.318 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.592 -8.979 -2.202 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.956 -5.283 -2.425 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.548 -5.126 -0.700 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.218 -5.501 -1.188 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.825 -8.231 -4.519 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.165 -7.959 -3.939 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.300 -6.594 -4.057 1.00 0.00 H new ATOM 32 N GLY A 3 5.060 -6.447 0.833 1.00 0.00 N ATOM 33 CA GLY A 3 6.464 -6.245 1.136 1.00 0.00 C ATOM 34 C GLY A 3 6.686 -5.132 2.141 1.00 0.00 C ATOM 35 O GLY A 3 7.176 -4.059 1.790 1.00 0.00 O ATOM 0 H GLY A 3 4.458 -5.651 1.041 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.885 -7.172 1.526 1.00 0.00 H new ATOM 0 HA3 GLY A 3 7.001 -6.013 0.216 1.00 0.00 H new ATOM 39 N MET A 4 6.323 -5.386 3.394 1.00 0.00 N ATOM 40 CA MET A 4 6.485 -4.396 4.452 1.00 0.00 C ATOM 41 C MET A 4 7.912 -4.404 4.991 1.00 0.00 C ATOM 42 O MET A 4 8.331 -3.475 5.680 1.00 0.00 O ATOM 43 CB MET A 4 5.496 -4.666 5.588 1.00 0.00 C ATOM 44 CG MET A 4 4.619 -3.472 5.928 1.00 0.00 C ATOM 45 SD MET A 4 3.306 -3.884 7.093 1.00 0.00 S ATOM 46 CE MET A 4 3.493 -2.568 8.293 1.00 0.00 C ATOM 0 H MET A 4 5.915 -6.269 3.701 1.00 0.00 H new ATOM 0 HA MET A 4 6.282 -3.412 4.029 1.00 0.00 H new ATOM 0 HB2 MET A 4 4.860 -5.507 5.312 1.00 0.00 H new ATOM 0 HB3 MET A 4 6.050 -4.964 6.478 1.00 0.00 H new ATOM 0 HG2 MET A 4 5.238 -2.680 6.349 1.00 0.00 H new ATOM 0 HG3 MET A 4 4.177 -3.078 5.013 1.00 0.00 H new ATOM 0 HE1 MET A 4 2.748 -2.685 9.080 1.00 0.00 H new ATOM 0 HE2 MET A 4 4.491 -2.612 8.728 1.00 0.00 H new ATOM 0 HE3 MET A 4 3.353 -1.605 7.802 1.00 0.00 H new ATOM 56 N GLY A 5 8.654 -5.460 4.672 1.00 0.00 N ATOM 57 CA GLY A 5 10.026 -5.570 5.133 1.00 0.00 C ATOM 58 C GLY A 5 10.972 -4.680 4.352 1.00 0.00 C ATOM 59 O GLY A 5 12.080 -4.392 4.804 1.00 0.00 O ATOM 0 H GLY A 5 8.330 -6.241 4.102 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.073 -5.307 6.190 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.353 -6.606 5.048 1.00 0.00 H new ATOM 63 N VAL A 6 10.536 -4.245 3.174 1.00 0.00 N ATOM 64 CA VAL A 6 11.353 -3.383 2.327 1.00 0.00 C ATOM 65 C VAL A 6 11.219 -1.922 2.739 1.00 0.00 C ATOM 66 O VAL A 6 12.159 -1.137 2.601 1.00 0.00 O ATOM 67 CB VAL A 6 10.965 -3.524 0.843 1.00 0.00 C ATOM 68 CG1 VAL A 6 9.680 -2.764 0.552 1.00 0.00 C ATOM 69 CG2 VAL A 6 12.096 -3.039 -0.051 1.00 0.00 C ATOM 0 H VAL A 6 9.622 -4.475 2.784 1.00 0.00 H new ATOM 0 HA VAL A 6 12.388 -3.701 2.456 1.00 0.00 H new ATOM 0 HB VAL A 6 10.790 -4.579 0.629 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.422 -2.875 -0.501 1.00 0.00 H new ATOM 0 HG12 VAL A 6 8.874 -3.163 1.167 1.00 0.00 H new ATOM 0 HG13 VAL A 6 9.822 -1.708 0.781 1.00 0.00 H new ATOM 0 HG21 VAL A 6 11.805 -3.146 -1.096 1.00 0.00 H new ATOM 0 HG22 VAL A 6 12.304 -1.991 0.162 1.00 0.00 H new ATOM 0 HG23 VAL A 6 12.990 -3.633 0.139 1.00 0.00 H new ATOM 79 N THR A 7 10.045 -1.561 3.247 1.00 0.00 N ATOM 80 CA THR A 7 9.787 -0.193 3.679 1.00 0.00 C ATOM 81 C THR A 7 10.390 0.072 5.054 1.00 0.00 C ATOM 82 O THR A 7 10.913 1.156 5.315 1.00 0.00 O ATOM 83 CB THR A 7 8.277 0.106 3.727 1.00 0.00 C ATOM 84 OG1 THR A 7 8.046 1.357 4.385 1.00 0.00 O ATOM 85 CG2 THR A 7 7.529 -1.001 4.454 1.00 0.00 C ATOM 0 H THR A 7 9.257 -2.197 3.369 1.00 0.00 H new ATOM 0 HA THR A 7 10.256 0.464 2.946 1.00 0.00 H new ATOM 0 HB THR A 7 7.907 0.161 2.703 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.084 1.541 4.410 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.464 -0.768 4.475 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.683 -1.946 3.934 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.903 -1.083 5.475 1.00 0.00 H new ATOM 93 N TYR A 8 10.315 -0.924 5.930 1.00 0.00 N ATOM 94 CA TYR A 8 10.852 -0.797 7.280 1.00 0.00 C ATOM 95 C TYR A 8 12.377 -0.798 7.261 1.00 0.00 C ATOM 96 O TYR A 8 13.022 -0.442 8.248 1.00 0.00 O ATOM 97 CB TYR A 8 10.341 -1.936 8.163 1.00 0.00 C ATOM 98 CG TYR A 8 10.638 -1.742 9.633 1.00 0.00 C ATOM 99 CD1 TYR A 8 11.839 -2.174 10.182 1.00 0.00 C ATOM 100 CD2 TYR A 8 9.718 -1.128 10.473 1.00 0.00 C ATOM 101 CE1 TYR A 8 12.115 -2.000 11.524 1.00 0.00 C ATOM 102 CE2 TYR A 8 9.985 -0.948 11.816 1.00 0.00 C ATOM 103 CZ TYR A 8 11.185 -1.386 12.337 1.00 0.00 C ATOM 104 OH TYR A 8 11.455 -1.210 13.675 1.00 0.00 O ATOM 0 H TYR A 8 9.888 -1.828 5.729 1.00 0.00 H new ATOM 0 HA TYR A 8 10.512 0.153 7.692 1.00 0.00 H new ATOM 0 HB2 TYR A 8 9.264 -2.034 8.028 1.00 0.00 H new ATOM 0 HB3 TYR A 8 10.790 -2.872 7.831 1.00 0.00 H new ATOM 0 HD1 TYR A 8 12.570 -2.654 9.548 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.777 -0.785 10.069 1.00 0.00 H new ATOM 0 HE1 TYR A 8 13.053 -2.343 11.934 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.259 -0.467 12.455 1.00 0.00 H new ATOM 0 HH TYR A 8 10.698 -0.761 14.105 1.00 0.00 H new ATOM 114 N LEU A 9 12.948 -1.199 6.131 1.00 0.00 N ATOM 115 CA LEU A 9 14.399 -1.246 5.981 1.00 0.00 C ATOM 116 C LEU A 9 14.883 -0.160 5.027 1.00 0.00 C ATOM 117 O LEU A 9 16.009 0.324 5.141 1.00 0.00 O ATOM 118 CB LEU A 9 14.834 -2.621 5.470 1.00 0.00 C ATOM 119 CG LEU A 9 15.456 -3.556 6.507 1.00 0.00 C ATOM 120 CD1 LEU A 9 15.807 -4.895 5.876 1.00 0.00 C ATOM 121 CD2 LEU A 9 16.690 -2.919 7.129 1.00 0.00 C ATOM 0 H LEU A 9 12.429 -1.496 5.305 1.00 0.00 H new ATOM 0 HA LEU A 9 14.847 -1.070 6.959 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.965 -3.117 5.037 1.00 0.00 H new ATOM 0 HB3 LEU A 9 15.553 -2.476 4.663 1.00 0.00 H new ATOM 0 HG LEU A 9 14.724 -3.729 7.296 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.249 -5.548 6.629 1.00 0.00 H new ATOM 0 HD12 LEU A 9 14.904 -5.358 5.479 1.00 0.00 H new ATOM 0 HD13 LEU A 9 16.521 -4.740 5.067 1.00 0.00 H new ATOM 0 HD21 LEU A 9 17.119 -3.599 7.865 1.00 0.00 H new ATOM 0 HD22 LEU A 9 17.426 -2.715 6.351 1.00 0.00 H new ATOM 0 HD23 LEU A 9 16.411 -1.986 7.618 1.00 0.00 H new ATOM 133 N ALA A 10 14.024 0.221 4.087 1.00 0.00 N ATOM 134 CA ALA A 10 14.363 1.254 3.116 1.00 0.00 C ATOM 135 C ALA A 10 13.725 2.588 3.488 1.00 0.00 C ATOM 136 O ALA A 10 14.418 3.590 3.671 1.00 0.00 O ATOM 137 CB ALA A 10 13.928 0.830 1.721 1.00 0.00 C ATOM 0 H ALA A 10 13.088 -0.170 3.977 1.00 0.00 H new ATOM 0 HA ALA A 10 15.445 1.384 3.124 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.187 1.611 1.006 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.435 -0.095 1.447 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.850 0.670 1.709 1.00 0.00 H new ATOM 143 N LEU A 11 12.401 2.595 3.597 1.00 0.00 N ATOM 144 CA LEU A 11 11.668 3.807 3.947 1.00 0.00 C ATOM 145 C LEU A 11 11.922 4.196 5.400 1.00 0.00 C ATOM 146 O LEU A 11 11.577 5.299 5.828 1.00 0.00 O ATOM 147 CB LEU A 11 10.170 3.606 3.715 1.00 0.00 C ATOM 148 CG LEU A 11 9.683 3.788 2.276 1.00 0.00 C ATOM 149 CD1 LEU A 11 8.199 3.474 2.171 1.00 0.00 C ATOM 150 CD2 LEU A 11 9.967 5.202 1.792 1.00 0.00 C ATOM 0 H LEU A 11 11.813 1.775 3.448 1.00 0.00 H new ATOM 0 HA LEU A 11 12.023 4.614 3.307 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.903 2.601 4.043 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.627 4.304 4.352 1.00 0.00 H new ATOM 0 HG LEU A 11 10.226 3.091 1.638 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.871 3.609 1.140 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.023 2.442 2.476 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.638 4.145 2.821 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.614 5.313 0.767 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.451 5.917 2.433 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.040 5.391 1.829 1.00 0.00 H new ATOM 162 N LEU A 12 12.527 3.286 6.154 1.00 0.00 N ATOM 163 CA LEU A 12 12.830 3.534 7.559 1.00 0.00 C ATOM 164 C LEU A 12 14.315 3.821 7.754 1.00 0.00 C ATOM 165 O LEU A 12 14.692 4.667 8.565 1.00 0.00 O ATOM 166 CB LEU A 12 12.414 2.333 8.410 1.00 0.00 C ATOM 167 CG LEU A 12 11.393 2.613 9.513 1.00 0.00 C ATOM 168 CD1 LEU A 12 11.879 3.733 10.419 1.00 0.00 C ATOM 169 CD2 LEU A 12 10.039 2.960 8.910 1.00 0.00 C ATOM 0 H LEU A 12 12.818 2.369 5.816 1.00 0.00 H new ATOM 0 HA LEU A 12 12.266 4.410 7.878 1.00 0.00 H new ATOM 0 HB2 LEU A 12 12.004 1.569 7.749 1.00 0.00 H new ATOM 0 HB3 LEU A 12 13.308 1.911 8.869 1.00 0.00 H new ATOM 0 HG LEU A 12 11.280 1.711 10.115 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.139 3.918 11.198 1.00 0.00 H new ATOM 0 HD12 LEU A 12 12.825 3.445 10.878 1.00 0.00 H new ATOM 0 HD13 LEU A 12 12.022 4.640 9.832 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.324 3.156 9.709 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.136 3.847 8.284 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.686 2.125 8.304 1.00 0.00 H new ATOM 181 N ALA A 13 15.153 3.113 7.004 1.00 0.00 N ATOM 182 CA ALA A 13 16.596 3.294 7.091 1.00 0.00 C ATOM 183 C ALA A 13 17.119 4.108 5.913 1.00 0.00 C ATOM 184 O ALA A 13 17.683 5.187 6.093 1.00 0.00 O ATOM 185 CB ALA A 13 17.295 1.944 7.155 1.00 0.00 C ATOM 0 H ALA A 13 14.857 2.408 6.329 1.00 0.00 H new ATOM 0 HA ALA A 13 16.813 3.846 8.005 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.373 2.095 7.220 1.00 0.00 H new ATOM 0 HB2 ALA A 13 16.952 1.398 8.034 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.062 1.371 6.258 1.00 0.00 H new ATOM 191 N ALA A 14 16.930 3.584 4.707 1.00 0.00 N ATOM 192 CA ALA A 14 17.382 4.262 3.499 1.00 0.00 C ATOM 193 C ALA A 14 16.836 5.685 3.432 1.00 0.00 C ATOM 194 O ALA A 14 17.396 6.544 2.750 1.00 0.00 O ATOM 195 CB ALA A 14 16.964 3.477 2.264 1.00 0.00 C ATOM 0 H ALA A 14 16.466 2.691 4.540 1.00 0.00 H new ATOM 0 HA ALA A 14 18.470 4.318 3.529 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.309 3.996 1.369 1.00 0.00 H new ATOM 0 HB2 ALA A 14 17.406 2.481 2.299 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.878 3.391 2.238 1.00 0.00 H new ATOM 201 N PHE A 15 15.741 5.928 4.143 1.00 0.00 N ATOM 202 CA PHE A 15 15.119 7.247 4.163 1.00 0.00 C ATOM 203 C PHE A 15 16.018 8.262 4.862 1.00 0.00 C ATOM 204 O PHE A 15 15.952 9.460 4.588 1.00 0.00 O ATOM 205 CB PHE A 15 13.761 7.183 4.866 1.00 0.00 C ATOM 206 CG PHE A 15 12.781 8.208 4.371 1.00 0.00 C ATOM 207 CD1 PHE A 15 12.127 8.034 3.162 1.00 0.00 C ATOM 208 CD2 PHE A 15 12.514 9.346 5.115 1.00 0.00 C ATOM 209 CE1 PHE A 15 11.225 8.975 2.704 1.00 0.00 C ATOM 210 CE2 PHE A 15 11.613 10.291 4.662 1.00 0.00 C ATOM 211 CZ PHE A 15 10.968 10.105 3.454 1.00 0.00 C ATOM 0 H PHE A 15 15.265 5.229 4.713 1.00 0.00 H new ATOM 0 HA PHE A 15 14.972 7.567 3.132 1.00 0.00 H new ATOM 0 HB2 PHE A 15 13.336 6.189 4.728 1.00 0.00 H new ATOM 0 HB3 PHE A 15 13.908 7.321 5.937 1.00 0.00 H new ATOM 0 HD1 PHE A 15 12.325 7.152 2.571 1.00 0.00 H new ATOM 0 HD2 PHE A 15 13.016 9.496 6.060 1.00 0.00 H new ATOM 0 HE1 PHE A 15 10.721 8.827 1.760 1.00 0.00 H new ATOM 0 HE2 PHE A 15 11.413 11.174 5.251 1.00 0.00 H new ATOM 0 HZ PHE A 15 10.264 10.842 3.097 1.00 0.00 H new ATOM 221 N LYS A 16 16.860 7.773 5.767 1.00 0.00 N ATOM 222 CA LYS A 16 17.775 8.636 6.506 1.00 0.00 C ATOM 223 C LYS A 16 18.925 9.098 5.617 1.00 0.00 C ATOM 224 O LYS A 16 20.055 8.630 5.753 1.00 0.00 O ATOM 225 CB LYS A 16 18.326 7.900 7.729 1.00 0.00 C ATOM 226 CG LYS A 16 17.339 7.808 8.879 1.00 0.00 C ATOM 227 CD LYS A 16 16.943 6.368 9.161 1.00 0.00 C ATOM 228 CE LYS A 16 17.848 5.736 10.208 1.00 0.00 C ATOM 229 NZ LYS A 16 19.082 5.163 9.601 1.00 0.00 N ATOM 0 H LYS A 16 16.928 6.784 6.006 1.00 0.00 H new ATOM 0 HA LYS A 16 17.220 9.514 6.837 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.622 6.893 7.434 1.00 0.00 H new ATOM 0 HB3 LYS A 16 19.226 8.409 8.074 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.780 8.247 9.774 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.449 8.391 8.643 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.909 6.334 9.504 1.00 0.00 H new ATOM 0 HD3 LYS A 16 16.992 5.789 8.239 1.00 0.00 H new ATOM 0 HE2 LYS A 16 18.123 6.485 10.951 1.00 0.00 H new ATOM 0 HE3 LYS A 16 17.303 4.951 10.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 19.672 4.742 10.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 18.821 4.430 8.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 19.615 5.916 9.122 1.00 0.00 H new