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= 0.988 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.365 -16.131 -3.195 1.00 0.00 N ATOM 54 CA GLY A 6 1.574 -14.868 -3.378 1.00 0.00 C ATOM 55 C GLY A 6 1.646 -14.064 -2.073 1.00 0.00 C ATOM 56 O GLY A 6 1.555 -12.854 -2.057 1.00 0.00 O ATOM 0 HA2 GLY A 6 1.976 -14.285 -4.207 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.538 -15.101 -3.625 1.00 0.00 H new ATOM 60 N ALA A 7 1.811 -14.758 -0.983 1.00 0.00 N ATOM 61 CA ALA A 7 1.898 -14.115 0.358 1.00 0.00 C ATOM 62 C ALA A 7 3.120 -13.196 0.437 1.00 0.00 C ATOM 63 O ALA A 7 3.131 -12.215 1.153 1.00 0.00 O ATOM 64 CB ALA A 7 2.107 -15.229 1.383 1.00 0.00 C ATOM 0 H ALA A 7 1.892 -15.775 -0.965 1.00 0.00 H new ATOM 0 HA ALA A 7 0.993 -13.536 0.542 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.176 -14.797 2.381 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.266 -15.921 1.345 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.029 -15.765 1.155 1.00 0.00 H new ATOM 70 N LEU A 8 4.156 -13.519 -0.291 1.00 0.00 N ATOM 71 CA LEU A 8 5.400 -12.694 -0.270 1.00 0.00 C ATOM 72 C LEU A 8 5.206 -11.422 -1.105 1.00 0.00 C ATOM 73 O LEU A 8 5.509 -10.334 -0.650 1.00 0.00 O ATOM 74 CB LEU A 8 6.557 -13.536 -0.841 1.00 0.00 C ATOM 75 CG LEU A 8 7.839 -12.694 -1.029 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.201 -11.951 0.270 1.00 0.00 C ATOM 77 CD2 LEU A 8 8.990 -13.629 -1.426 1.00 0.00 C ATOM 0 H LEU A 8 4.194 -14.331 -0.908 1.00 0.00 H new ATOM 0 HA LEU A 8 5.630 -12.397 0.753 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.765 -14.370 -0.171 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.258 -13.963 -1.799 1.00 0.00 H new ATOM 0 HG LEU A 8 7.668 -11.953 -1.809 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.107 -11.365 0.114 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.383 -11.287 0.549 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.370 -12.674 1.068 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.901 -13.047 -1.562 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.146 -14.368 -0.640 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.741 -14.137 -2.358 1.00 0.00 H new ATOM 89 N PHE A 9 4.669 -11.530 -2.298 1.00 0.00 N ATOM 90 CA PHE A 9 4.444 -10.270 -3.076 1.00 0.00 C ATOM 91 C PHE A 9 3.424 -9.428 -2.293 1.00 0.00 C ATOM 92 O PHE A 9 3.619 -8.243 -2.114 1.00 0.00 O ATOM 93 CB PHE A 9 3.907 -10.553 -4.497 1.00 0.00 C ATOM 94 CG PHE A 9 4.113 -9.349 -5.403 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.414 -8.970 -5.758 1.00 0.00 C ATOM 96 CD2 PHE A 9 3.016 -8.621 -5.897 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.621 -7.872 -6.601 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.227 -7.523 -6.739 1.00 0.00 C ATOM 99 CZ PHE A 9 4.528 -7.149 -7.093 1.00 0.00 C ATOM 0 H PHE A 9 4.387 -12.399 -2.752 1.00 0.00 H new ATOM 0 HA PHE A 9 5.392 -9.745 -3.196 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.416 -11.421 -4.917 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.846 -10.799 -4.447 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.259 -9.526 -5.380 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.011 -8.909 -5.627 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.625 -7.582 -6.872 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.384 -6.963 -7.116 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.689 -6.303 -7.745 1.00 0.00 H new ATOM 109 N LEU A 10 2.335 -9.995 -1.840 1.00 0.00 N ATOM 110 CA LEU A 10 1.328 -9.171 -1.105 1.00 0.00 C ATOM 111 C LEU A 10 1.968 -8.496 0.112 1.00 0.00 C ATOM 112 O LEU A 10 1.719 -7.340 0.395 1.00 0.00 O ATOM 113 CB LEU A 10 0.172 -10.071 -0.638 1.00 0.00 C ATOM 114 CG LEU A 10 -0.576 -10.686 -1.853 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.361 -11.927 -1.404 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.564 -9.670 -2.463 1.00 0.00 C ATOM 0 H LEU A 10 2.101 -10.982 -1.945 1.00 0.00 H new ATOM 0 HA LEU A 10 0.951 -8.400 -1.777 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.559 -10.868 -0.003 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.524 -9.491 -0.033 1.00 0.00 H new ATOM 0 HG LEU A 10 0.165 -10.958 -2.604 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.884 -12.355 -2.259 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.672 -12.665 -0.993 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.085 -11.643 -0.641 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.075 -10.124 -3.312 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.297 -9.379 -1.711 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.018 -8.788 -2.798 1.00 0.00 H new ATOM 128 N GLY A 11 2.771 -9.213 0.846 1.00 0.00 N ATOM 129 CA GLY A 11 3.407 -8.623 2.059 1.00 0.00 C ATOM 130 C GLY A 11 4.142 -7.321 1.717 1.00 0.00 C ATOM 131 O GLY A 11 4.032 -6.348 2.435 1.00 0.00 O ATOM 0 H GLY A 11 3.016 -10.185 0.659 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.646 -8.427 2.814 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.108 -9.338 2.490 1.00 0.00 H new ATOM 135 N PHE A 12 4.911 -7.277 0.656 1.00 0.00 N ATOM 136 CA PHE A 12 5.665 -6.025 0.313 1.00 0.00 C ATOM 137 C PHE A 12 4.844 -5.071 -0.566 1.00 0.00 C ATOM 138 O PHE A 12 4.949 -3.866 -0.437 1.00 0.00 O ATOM 139 CB PHE A 12 6.948 -6.379 -0.451 1.00 0.00 C ATOM 140 CG PHE A 12 7.778 -5.127 -0.669 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.581 -4.345 -1.817 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.741 -4.747 0.275 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.345 -3.190 -2.017 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.505 -3.592 0.073 1.00 0.00 C ATOM 145 CZ PHE A 12 9.308 -2.814 -1.074 1.00 0.00 C ATOM 0 H PHE A 12 5.051 -8.054 0.010 1.00 0.00 H new ATOM 0 HA PHE A 12 5.890 -5.528 1.257 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.524 -7.116 0.109 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.698 -6.832 -1.410 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.839 -4.635 -2.547 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.894 -5.347 1.160 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.191 -2.588 -2.900 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.247 -3.301 0.802 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.899 -1.924 -1.231 1.00 0.00 H new ATOM 155 N LEU A 13 4.032 -5.578 -1.454 1.00 0.00 N ATOM 156 CA LEU A 13 3.222 -4.668 -2.323 1.00 0.00 C ATOM 157 C LEU A 13 2.229 -3.890 -1.438 1.00 0.00 C ATOM 158 O LEU A 13 1.673 -2.888 -1.837 1.00 0.00 O ATOM 159 CB LEU A 13 2.476 -5.517 -3.391 1.00 0.00 C ATOM 160 CG LEU A 13 2.353 -4.778 -4.751 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.637 -3.431 -4.572 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.748 -4.559 -5.402 1.00 0.00 C ATOM 0 H LEU A 13 3.893 -6.575 -1.617 1.00 0.00 H new ATOM 0 HA LEU A 13 3.864 -3.953 -2.838 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.005 -6.458 -3.538 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.480 -5.765 -3.024 1.00 0.00 H new ATOM 0 HG LEU A 13 1.761 -5.407 -5.416 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.561 -2.929 -5.536 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.638 -3.601 -4.171 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.204 -2.807 -3.881 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.628 -4.039 -6.353 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.370 -3.960 -4.737 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.225 -5.524 -5.574 1.00 0.00 H new ATOM 174 N GLY A 14 2.004 -4.349 -0.236 1.00 0.00 N ATOM 175 CA GLY A 14 1.048 -3.646 0.670 1.00 0.00 C ATOM 176 C GLY A 14 1.667 -2.345 1.185 1.00 0.00 C ATOM 177 O GLY A 14 1.006 -1.332 1.292 1.00 0.00 O ATOM 0 H GLY A 14 2.441 -5.182 0.159 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.122 -3.431 0.137 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.790 -4.292 1.509 1.00 0.00 H new ATOM 181 N ALA A 15 2.929 -2.370 1.519 1.00 0.00 N ATOM 182 CA ALA A 15 3.629 -1.165 2.048 1.00 0.00 C ATOM 183 C ALA A 15 3.504 -0.009 1.050 1.00 0.00 C ATOM 184 O ALA A 15 3.483 1.148 1.419 1.00 0.00 O ATOM 185 CB ALA A 15 5.103 -1.538 2.210 1.00 0.00 C ATOM 0 H ALA A 15 3.519 -3.199 1.445 1.00 0.00 H new ATOM 0 HA ALA A 15 3.194 -0.851 2.997 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.655 -0.681 2.597 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.193 -2.372 2.906 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.514 -1.827 1.243 1.00 0.00 H new ATOM 191 N ALA A 16 3.461 -0.324 -0.215 1.00 0.00 N ATOM 192 CA ALA A 16 3.385 0.720 -1.276 1.00 0.00 C ATOM 193 C ALA A 16 2.105 1.547 -1.146 1.00 0.00 C ATOM 194 O ALA A 16 2.143 2.761 -1.163 1.00 0.00 O ATOM 195 CB ALA A 16 3.437 0.004 -2.627 1.00 0.00 C ATOM 0 H ALA A 16 3.476 -1.282 -0.565 1.00 0.00 H new ATOM 0 HA ALA A 16 4.219 1.416 -1.180 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.383 0.739 -3.430 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.370 -0.554 -2.707 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.595 -0.683 -2.707 1.00 0.00 H new ATOM 201 N GLY A 17 0.971 0.912 -1.035 1.00 0.00 N ATOM 202 CA GLY A 17 -0.301 1.682 -0.926 1.00 0.00 C ATOM 203 C GLY A 17 -0.358 2.472 0.382 1.00 0.00 C ATOM 204 O GLY A 17 -0.857 3.576 0.453 1.00 0.00 O ATOM 0 H GLY A 17 0.870 -0.103 -1.015 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.389 2.365 -1.771 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.149 0.999 -0.979 1.00 0.00 H new ATOM 208 N SER A 18 0.120 1.853 1.428 1.00 0.00 N ATOM 209 CA SER A 18 0.087 2.456 2.791 1.00 0.00 C ATOM 210 C SER A 18 1.068 3.623 2.942 1.00 0.00 C ATOM 211 O SER A 18 0.908 4.492 3.775 1.00 0.00 O ATOM 212 CB SER A 18 0.521 1.365 3.767 1.00 0.00 C ATOM 213 OG SER A 18 0.622 1.918 5.074 1.00 0.00 O ATOM 0 H SER A 18 0.545 0.926 1.392 1.00 0.00 H new ATOM 0 HA SER A 18 -0.918 2.835 2.978 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.199 0.547 3.760 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.480 0.947 3.461 1.00 0.00 H new ATOM 0 HG SER A 18 0.899 1.220 5.704 1.00 0.00 H new ATOM 219 N THR A 19 2.088 3.629 2.123 1.00 0.00 N ATOM 220 CA THR A 19 3.123 4.708 2.162 1.00 0.00 C ATOM 221 C THR A 19 2.696 5.855 1.243 1.00 0.00 C ATOM 222 O THR A 19 2.875 7.016 1.548 1.00 0.00 O ATOM 223 CB THR A 19 4.444 4.108 1.674 1.00 0.00 C ATOM 224 OG1 THR A 19 4.749 2.953 2.443 1.00 0.00 O ATOM 225 CG2 THR A 19 5.564 5.139 1.832 1.00 0.00 C ATOM 0 H THR A 19 2.251 2.915 1.413 1.00 0.00 H new ATOM 0 HA THR A 19 3.239 5.097 3.173 1.00 0.00 H new ATOM 0 HB THR A 19 4.353 3.832 0.623 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.139 2.226 2.198 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.504 4.711 1.484 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.329 6.025 1.242 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.658 5.416 2.882 1.00 0.00 H new ATOM 233 N MET A 20 2.141 5.523 0.108 1.00 0.00 N ATOM 234 CA MET A 20 1.702 6.557 -0.874 1.00 0.00 C ATOM 235 C MET A 20 0.382 7.182 -0.420 1.00 0.00 C ATOM 236 O MET A 20 -0.257 7.910 -1.152 1.00 0.00 O ATOM 237 CB MET A 20 1.524 5.871 -2.231 1.00 0.00 C ATOM 238 CG MET A 20 2.878 5.360 -2.727 1.00 0.00 C ATOM 239 SD MET A 20 2.647 4.432 -4.264 1.00 0.00 S ATOM 240 CE MET A 20 4.390 4.046 -4.558 1.00 0.00 C ATOM 0 H MET A 20 1.970 4.561 -0.185 1.00 0.00 H new ATOM 0 HA MET A 20 2.445 7.351 -0.948 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.821 5.043 -2.142 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.102 6.571 -2.952 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.556 6.197 -2.894 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.338 4.723 -1.971 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.484 3.465 -5.475 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.956 4.972 -4.655 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.781 3.468 -3.721 1.00 0.00 H new