USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 72:sc= 1.11 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.446 -16.158 -3.318 1.00 0.00 N ATOM 54 CA GLY A 6 1.666 -14.884 -3.466 1.00 0.00 C ATOM 55 C GLY A 6 1.721 -14.111 -2.141 1.00 0.00 C ATOM 56 O GLY A 6 1.583 -12.905 -2.092 1.00 0.00 O ATOM 0 HA2 GLY A 6 2.081 -14.280 -4.273 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.632 -15.104 -3.732 1.00 0.00 H new ATOM 60 N ALA A 7 1.914 -14.828 -1.069 1.00 0.00 N ATOM 61 CA ALA A 7 1.981 -14.217 0.291 1.00 0.00 C ATOM 62 C ALA A 7 3.158 -13.247 0.405 1.00 0.00 C ATOM 63 O ALA A 7 3.103 -12.270 1.125 1.00 0.00 O ATOM 64 CB ALA A 7 2.229 -15.351 1.285 1.00 0.00 C ATOM 0 H ALA A 7 2.032 -15.841 -1.079 1.00 0.00 H new ATOM 0 HA ALA A 7 1.055 -13.677 0.486 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.285 -14.944 2.295 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.412 -16.070 1.228 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.168 -15.849 1.042 1.00 0.00 H new ATOM 70 N LEU A 8 4.230 -13.516 -0.294 1.00 0.00 N ATOM 71 CA LEU A 8 5.426 -12.621 -0.227 1.00 0.00 C ATOM 72 C LEU A 8 5.192 -11.353 -1.052 1.00 0.00 C ATOM 73 O LEU A 8 5.453 -10.259 -0.588 1.00 0.00 O ATOM 74 CB LEU A 8 6.669 -13.361 -0.758 1.00 0.00 C ATOM 75 CG LEU A 8 6.757 -14.786 -0.169 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.122 -15.401 -0.529 1.00 0.00 C ATOM 77 CD2 LEU A 8 6.598 -14.749 1.365 1.00 0.00 C ATOM 0 H LEU A 8 4.330 -14.321 -0.912 1.00 0.00 H new ATOM 0 HA LEU A 8 5.590 -12.340 0.813 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.628 -13.415 -1.846 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.568 -12.801 -0.501 1.00 0.00 H new ATOM 0 HG LEU A 8 5.953 -15.391 -0.588 1.00 0.00 H new ATOM 0 HD11 LEU A 8 8.188 -16.407 -0.115 1.00 0.00 H new ATOM 0 HD12 LEU A 8 8.226 -15.447 -1.613 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.920 -14.785 -0.114 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.663 -15.762 1.762 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.390 -14.138 1.798 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.629 -14.321 1.620 1.00 0.00 H new ATOM 89 N PHE A 9 4.667 -11.469 -2.250 1.00 0.00 N ATOM 90 CA PHE A 9 4.403 -10.212 -3.020 1.00 0.00 C ATOM 91 C PHE A 9 3.358 -9.411 -2.226 1.00 0.00 C ATOM 92 O PHE A 9 3.511 -8.221 -2.042 1.00 0.00 O ATOM 93 CB PHE A 9 3.871 -10.500 -4.441 1.00 0.00 C ATOM 94 CG PHE A 9 4.023 -9.277 -5.332 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.297 -8.902 -5.778 1.00 0.00 C ATOM 96 CD2 PHE A 9 2.900 -8.532 -5.725 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.449 -7.788 -6.611 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.056 -7.417 -6.557 1.00 0.00 C ATOM 99 CZ PHE A 9 4.329 -7.046 -7.000 1.00 0.00 C ATOM 0 H PHE A 9 4.418 -12.343 -2.713 1.00 0.00 H new ATOM 0 HA PHE A 9 5.334 -9.658 -3.141 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.413 -11.341 -4.874 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.822 -10.790 -4.390 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.163 -9.474 -5.478 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.916 -8.819 -5.386 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.432 -7.501 -6.954 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.192 -6.843 -6.857 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.448 -6.186 -7.643 1.00 0.00 H new ATOM 109 N LEU A 10 2.295 -10.021 -1.770 1.00 0.00 N ATOM 110 CA LEU A 10 1.260 -9.244 -1.024 1.00 0.00 C ATOM 111 C LEU A 10 1.888 -8.551 0.193 1.00 0.00 C ATOM 112 O LEU A 10 1.606 -7.405 0.483 1.00 0.00 O ATOM 113 CB LEU A 10 0.146 -10.211 -0.575 1.00 0.00 C ATOM 114 CG LEU A 10 -0.879 -9.511 0.347 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.428 -8.232 -0.317 1.00 0.00 C ATOM 116 CD2 LEU A 10 -2.034 -10.484 0.623 1.00 0.00 C ATOM 0 H LEU A 10 2.099 -11.016 -1.880 1.00 0.00 H new ATOM 0 HA LEU A 10 0.840 -8.474 -1.671 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.365 -10.610 -1.451 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.588 -11.058 -0.051 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.389 -9.228 1.279 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.147 -7.756 0.349 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.606 -7.544 -0.515 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.919 -8.491 -1.255 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.766 -10.005 1.273 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.510 -10.760 -0.318 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.647 -11.379 1.111 1.00 0.00 H new ATOM 128 N GLY A 11 2.719 -9.246 0.916 1.00 0.00 N ATOM 129 CA GLY A 11 3.346 -8.643 2.128 1.00 0.00 C ATOM 130 C GLY A 11 4.035 -7.315 1.794 1.00 0.00 C ATOM 131 O GLY A 11 3.894 -6.351 2.520 1.00 0.00 O ATOM 0 H GLY A 11 2.993 -10.209 0.721 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.585 -8.479 2.891 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.074 -9.338 2.548 1.00 0.00 H new ATOM 135 N PHE A 12 4.798 -7.236 0.732 1.00 0.00 N ATOM 136 CA PHE A 12 5.508 -5.955 0.398 1.00 0.00 C ATOM 137 C PHE A 12 4.647 -5.014 -0.455 1.00 0.00 C ATOM 138 O PHE A 12 4.723 -3.809 -0.314 1.00 0.00 O ATOM 139 CB PHE A 12 6.789 -6.254 -0.386 1.00 0.00 C ATOM 140 CG PHE A 12 7.705 -7.119 0.458 1.00 0.00 C ATOM 141 CD1 PHE A 12 8.339 -6.568 1.578 1.00 0.00 C ATOM 142 CD2 PHE A 12 7.926 -8.468 0.127 1.00 0.00 C ATOM 143 CE1 PHE A 12 9.186 -7.356 2.365 1.00 0.00 C ATOM 144 CE2 PHE A 12 8.774 -9.254 0.914 1.00 0.00 C ATOM 145 CZ PHE A 12 9.405 -8.698 2.033 1.00 0.00 C ATOM 0 H PHE A 12 4.962 -8.002 0.079 1.00 0.00 H new ATOM 0 HA PHE A 12 5.729 -5.467 1.347 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.547 -6.763 -1.319 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.292 -5.324 -0.652 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.174 -5.532 1.835 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.440 -8.898 -0.736 1.00 0.00 H new ATOM 0 HE1 PHE A 12 9.671 -6.928 3.230 1.00 0.00 H new ATOM 0 HE2 PHE A 12 8.942 -10.290 0.658 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.061 -9.304 2.640 1.00 0.00 H new ATOM 155 N LEU A 13 3.830 -5.533 -1.332 1.00 0.00 N ATOM 156 CA LEU A 13 2.981 -4.631 -2.168 1.00 0.00 C ATOM 157 C LEU A 13 2.035 -3.849 -1.239 1.00 0.00 C ATOM 158 O LEU A 13 1.500 -2.819 -1.595 1.00 0.00 O ATOM 159 CB LEU A 13 2.181 -5.487 -3.191 1.00 0.00 C ATOM 160 CG LEU A 13 1.982 -4.749 -4.542 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.275 -3.401 -4.319 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.339 -4.528 -5.269 1.00 0.00 C ATOM 0 H LEU A 13 3.713 -6.531 -1.506 1.00 0.00 H new ATOM 0 HA LEU A 13 3.596 -3.922 -2.722 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.706 -6.426 -3.366 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.208 -5.739 -2.769 1.00 0.00 H new ATOM 0 HG LEU A 13 1.356 -5.377 -5.176 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.143 -2.896 -5.276 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.300 -3.573 -3.862 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.880 -2.778 -3.660 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.166 -4.009 -6.212 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.996 -3.928 -4.639 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.807 -5.492 -5.466 1.00 0.00 H new ATOM 174 N GLY A 14 1.834 -4.334 -0.041 1.00 0.00 N ATOM 175 CA GLY A 14 0.933 -3.635 0.927 1.00 0.00 C ATOM 176 C GLY A 14 1.690 -2.491 1.605 1.00 0.00 C ATOM 177 O GLY A 14 1.138 -1.739 2.385 1.00 0.00 O ATOM 0 H GLY A 14 2.259 -5.192 0.312 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.057 -3.246 0.407 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.572 -4.340 1.677 1.00 0.00 H new ATOM 181 N ALA A 15 2.948 -2.335 1.277 1.00 0.00 N ATOM 182 CA ALA A 15 3.766 -1.220 1.848 1.00 0.00 C ATOM 183 C ALA A 15 3.625 0.001 0.939 1.00 0.00 C ATOM 184 O ALA A 15 3.572 1.133 1.376 1.00 0.00 O ATOM 185 CB ALA A 15 5.235 -1.646 1.903 1.00 0.00 C ATOM 0 H ALA A 15 3.450 -2.941 0.629 1.00 0.00 H new ATOM 0 HA ALA A 15 3.423 -0.979 2.854 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.834 -0.835 2.319 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.334 -2.530 2.533 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.585 -1.876 0.897 1.00 0.00 H new ATOM 191 N ALA A 16 3.608 -0.256 -0.341 1.00 0.00 N ATOM 192 CA ALA A 16 3.521 0.828 -1.362 1.00 0.00 C ATOM 193 C ALA A 16 2.216 1.612 -1.223 1.00 0.00 C ATOM 194 O ALA A 16 2.214 2.827 -1.228 1.00 0.00 O ATOM 195 CB ALA A 16 3.622 0.161 -2.734 1.00 0.00 C ATOM 0 H ALA A 16 3.652 -1.197 -0.731 1.00 0.00 H new ATOM 0 HA ALA A 16 4.328 1.548 -1.227 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.562 0.921 -3.513 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.573 -0.366 -2.813 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.803 -0.548 -2.855 1.00 0.00 H new ATOM 201 N GLY A 17 1.104 0.940 -1.115 1.00 0.00 N ATOM 202 CA GLY A 17 -0.191 1.667 -0.994 1.00 0.00 C ATOM 203 C GLY A 17 -0.268 2.438 0.324 1.00 0.00 C ATOM 204 O GLY A 17 -0.801 3.527 0.410 1.00 0.00 O ATOM 0 H GLY A 17 1.035 -0.078 -1.105 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.304 2.357 -1.830 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.017 0.958 -1.053 1.00 0.00 H new ATOM 208 N SER A 18 0.231 1.822 1.359 1.00 0.00 N ATOM 209 CA SER A 18 0.184 2.408 2.729 1.00 0.00 C ATOM 210 C SER A 18 1.130 3.603 2.889 1.00 0.00 C ATOM 211 O SER A 18 0.945 4.458 3.730 1.00 0.00 O ATOM 212 CB SER A 18 0.657 1.320 3.693 1.00 0.00 C ATOM 213 OG SER A 18 0.783 1.870 4.996 1.00 0.00 O ATOM 0 H SER A 18 0.683 0.909 1.310 1.00 0.00 H new ATOM 0 HA SER A 18 -0.832 2.752 2.924 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.053 0.493 3.702 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.614 0.916 3.362 1.00 0.00 H new ATOM 0 HG SER A 18 1.085 1.174 5.617 1.00 0.00 H new ATOM 219 N THR A 19 2.146 3.648 2.067 1.00 0.00 N ATOM 220 CA THR A 19 3.147 4.760 2.114 1.00 0.00 C ATOM 221 C THR A 19 2.677 5.900 1.208 1.00 0.00 C ATOM 222 O THR A 19 2.818 7.064 1.524 1.00 0.00 O ATOM 223 CB THR A 19 4.486 4.208 1.616 1.00 0.00 C ATOM 224 OG1 THR A 19 4.832 3.058 2.376 1.00 0.00 O ATOM 225 CG2 THR A 19 5.570 5.274 1.775 1.00 0.00 C ATOM 0 H THR A 19 2.329 2.947 1.349 1.00 0.00 H new ATOM 0 HA THR A 19 3.256 5.143 3.129 1.00 0.00 H new ATOM 0 HB THR A 19 4.401 3.937 0.564 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.245 2.313 2.128 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.522 4.880 1.420 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.302 6.155 1.192 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.660 5.548 2.826 1.00 0.00 H new ATOM 233 N MET A 20 2.130 5.561 0.071 1.00 0.00 N ATOM 234 CA MET A 20 1.650 6.588 -0.899 1.00 0.00 C ATOM 235 C MET A 20 0.309 7.157 -0.432 1.00 0.00 C ATOM 236 O MET A 20 -0.503 7.587 -1.226 1.00 0.00 O ATOM 237 CB MET A 20 1.491 5.910 -2.261 1.00 0.00 C ATOM 238 CG MET A 20 2.860 5.455 -2.769 1.00 0.00 C ATOM 239 SD MET A 20 2.653 4.533 -4.313 1.00 0.00 S ATOM 240 CE MET A 20 4.352 4.708 -4.912 1.00 0.00 C ATOM 0 H MET A 20 1.993 4.597 -0.232 1.00 0.00 H new ATOM 0 HA MET A 20 2.363 7.410 -0.969 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.820 5.055 -2.177 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.039 6.601 -2.972 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.505 6.318 -2.932 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.348 4.829 -2.022 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.453 4.203 -5.873 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.589 5.765 -5.031 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.039 4.261 -4.193 1.00 0.00 H new