USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 hydrogens (10 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 NoAdj-H: A 11 DAB HD2 : A 11 DAB ND : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 DAB H2 : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 41:sc= 0.28 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 8.463 6.896 3.750 1.00 0.00 C HETATM 2 O ACE A 1 8.768 7.107 2.574 1.00 0.00 O HETATM 3 CH3 ACE A 1 9.398 7.320 4.878 1.00 0.00 C HETATM 0 H1 ACE A 1 8.885 8.027 5.529 1.00 0.00 H new HETATM 0 H2 ACE A 1 9.693 6.443 5.455 1.00 0.00 H new HETATM 0 H3 ACE A 1 10.285 7.793 4.457 1.00 0.00 H new ATOM 7 N ILE A 2 7.313 6.320 4.138 1.00 0.00 N ATOM 8 CA ILE A 2 6.277 5.828 3.181 1.00 0.00 C ATOM 9 C ILE A 2 5.539 7.052 2.547 1.00 0.00 C ATOM 10 O ILE A 2 4.866 7.820 3.244 1.00 0.00 O ATOM 11 CB ILE A 2 5.295 4.782 3.828 1.00 0.00 C ATOM 12 CG1 ILE A 2 5.966 3.627 4.637 1.00 0.00 C ATOM 13 CG2 ILE A 2 4.304 4.179 2.796 1.00 0.00 C ATOM 14 CD1 ILE A 2 6.959 2.727 3.879 1.00 0.00 C ATOM 0 H ILE A 2 7.065 6.177 5.117 1.00 0.00 H new ATOM 0 HA ILE A 2 6.774 5.276 2.383 1.00 0.00 H new ATOM 0 HB ILE A 2 4.753 5.386 4.555 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.488 4.067 5.486 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.176 2.994 5.042 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.650 3.464 3.295 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.703 4.977 2.359 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.862 3.672 2.009 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.351 1.968 4.555 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.449 2.243 3.046 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.781 3.333 3.498 1.00 0.00 H new ATOM 26 N TRP A 3 5.657 7.194 1.216 1.00 0.00 N ATOM 27 CA TRP A 3 5.048 8.327 0.452 1.00 0.00 C ATOM 28 C TRP A 3 3.503 8.329 0.220 1.00 0.00 C ATOM 29 O TRP A 3 2.960 9.387 -0.116 1.00 0.00 O ATOM 30 CB TRP A 3 5.815 8.529 -0.892 1.00 0.00 C ATOM 31 CG TRP A 3 7.347 8.703 -0.819 1.00 0.00 C ATOM 32 CD1 TRP A 3 8.053 9.495 0.115 1.00 0.00 C ATOM 33 CD2 TRP A 3 8.322 8.078 -1.579 1.00 0.00 C ATOM 34 NE1 TRP A 3 9.446 9.373 -0.036 1.00 0.00 N ATOM 35 CE2 TRP A 3 9.590 8.485 -1.089 1.00 0.00 C ATOM 36 CE3 TRP A 3 8.233 7.152 -2.652 1.00 0.00 C ATOM 37 CZ2 TRP A 3 10.774 7.972 -1.670 1.00 0.00 C ATOM 38 CZ3 TRP A 3 9.414 6.661 -3.208 1.00 0.00 C ATOM 39 CH2 TRP A 3 10.664 7.068 -2.727 1.00 0.00 C ATOM 0 H TRP A 3 6.172 6.537 0.630 1.00 0.00 H new ATOM 0 HA TRP A 3 5.170 9.174 1.127 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.604 7.672 -1.532 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.400 9.407 -1.387 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.579 10.120 0.857 1.00 0.00 H new ATOM 0 HE1 TRP A 3 10.179 9.832 0.504 1.00 0.00 H new ATOM 0 HE3 TRP A 3 7.272 6.835 -3.029 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 11.744 8.274 -1.302 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 9.363 5.955 -4.024 1.00 0.00 H new ATOM 0 HH2 TRP A 3 11.561 6.675 -3.183 1.00 0.00 H new ATOM 50 N GLY A 4 2.810 7.192 0.390 1.00 0.00 N ATOM 51 CA GLY A 4 1.340 7.102 0.200 1.00 0.00 C ATOM 52 C GLY A 4 0.935 5.843 -0.585 1.00 0.00 C ATOM 53 O GLY A 4 1.065 5.821 -1.812 1.00 0.00 O ATOM 0 H GLY A 4 3.243 6.309 0.662 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.849 7.096 1.173 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.988 7.988 -0.329 1.00 0.00 H new ATOM 57 N ASP A 5 0.444 4.812 0.125 1.00 0.00 N ATOM 58 CA ASP A 5 0.003 3.532 -0.501 1.00 0.00 C ATOM 59 C ASP A 5 -1.261 3.024 0.248 1.00 0.00 C ATOM 60 O ASP A 5 -1.225 2.782 1.460 1.00 0.00 O ATOM 61 CB ASP A 5 1.119 2.449 -0.482 1.00 0.00 C ATOM 62 CG ASP A 5 2.268 2.682 -1.481 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.107 2.394 -2.669 1.00 0.00 O ATOM 0 H ASP A 5 0.338 4.831 1.139 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.227 3.721 -1.550 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.537 2.397 0.523 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.667 1.479 -0.690 1.00 0.00 H new ATOM 68 N SER A 6 -2.371 2.834 -0.493 1.00 0.00 N ATOM 69 CA SER A 6 -3.660 2.355 0.063 1.00 0.00 C ATOM 70 C SER A 6 -3.721 0.797 0.062 1.00 0.00 C ATOM 71 O SER A 6 -4.285 0.167 -0.840 1.00 0.00 O ATOM 72 CB SER A 6 -4.831 3.003 -0.715 1.00 0.00 C ATOM 73 OG SER A 6 -4.850 4.418 -0.540 1.00 0.00 O ATOM 0 H SER A 6 -2.403 3.008 -1.498 1.00 0.00 H new ATOM 0 HA SER A 6 -3.747 2.661 1.106 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.741 2.767 -1.775 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.776 2.580 -0.374 1.00 0.00 H new ATOM 0 HG SER A 6 -5.599 4.800 -1.044 1.00 0.00 H new ATOM 79 N GLY A 7 -3.118 0.201 1.100 1.00 0.00 N ATOM 80 CA GLY A 7 -3.056 -1.267 1.276 1.00 0.00 C ATOM 81 C GLY A 7 -1.680 -1.658 1.840 1.00 0.00 C ATOM 82 O GLY A 7 -1.465 -1.575 3.052 1.00 0.00 O ATOM 0 H GLY A 7 -2.656 0.720 1.847 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.845 -1.597 1.952 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.225 -1.766 0.322 1.00 0.00 H new ATOM 86 N LYS A 8 -0.753 -2.073 0.955 1.00 0.00 N ATOM 87 CA LYS A 8 0.622 -2.465 1.346 1.00 0.00 C ATOM 88 C LYS A 8 1.501 -1.185 1.460 1.00 0.00 C ATOM 89 O LYS A 8 1.751 -0.504 0.461 1.00 0.00 O ATOM 90 CB LYS A 8 1.179 -3.498 0.330 1.00 0.00 C ATOM 91 CG LYS A 8 2.476 -4.201 0.795 1.00 0.00 C ATOM 92 CD LYS A 8 3.028 -5.192 -0.247 1.00 0.00 C ATOM 93 CE LYS A 8 4.286 -5.930 0.253 1.00 0.00 C ATOM 94 NZ LYS A 8 4.812 -6.841 -0.785 1.00 0.00 N ATOM 0 H LYS A 8 -0.931 -2.147 -0.047 1.00 0.00 H new ATOM 0 HA LYS A 8 0.627 -2.951 2.322 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.416 -4.253 0.140 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.371 -2.994 -0.617 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.234 -3.448 1.010 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.281 -4.732 1.727 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.257 -5.921 -0.495 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.266 -4.655 -1.165 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.052 -5.205 0.528 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.046 -6.497 1.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.658 -7.326 -0.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.087 -7.545 -1.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.062 -6.294 -1.633 1.00 0.00 H new ATOM 108 N LEU A 9 1.974 -0.884 2.682 1.00 0.00 N ATOM 109 CA LEU A 9 2.809 0.314 2.967 1.00 0.00 C ATOM 110 C LEU A 9 4.305 0.038 2.640 1.00 0.00 C ATOM 111 O LEU A 9 5.106 -0.334 3.504 1.00 0.00 O ATOM 112 CB LEU A 9 2.581 0.763 4.443 1.00 0.00 C ATOM 113 CG LEU A 9 1.168 1.300 4.817 1.00 0.00 C ATOM 114 CD1 LEU A 9 1.018 1.416 6.345 1.00 0.00 C ATOM 115 CD2 LEU A 9 0.844 2.660 4.163 1.00 0.00 C ATOM 0 H LEU A 9 1.793 -1.459 3.505 1.00 0.00 H new ATOM 0 HA LEU A 9 2.508 1.138 2.321 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.802 -0.085 5.091 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.309 1.540 4.675 1.00 0.00 H new ATOM 0 HG LEU A 9 0.455 0.574 4.427 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.024 1.793 6.585 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.154 0.435 6.799 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.770 2.103 6.733 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.154 2.979 4.463 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.575 3.402 4.485 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.882 2.560 3.078 1.00 0.00 H new ATOM 127 N ILE A 10 4.647 0.216 1.352 1.00 0.00 N ATOM 128 CA ILE A 10 6.026 0.012 0.829 1.00 0.00 C ATOM 129 C ILE A 10 6.275 1.053 -0.310 1.00 0.00 C ATOM 130 O ILE A 10 6.170 0.741 -1.499 1.00 0.00 O ATOM 131 CB ILE A 10 6.335 -1.505 0.519 1.00 0.00 C ATOM 132 CG1 ILE A 10 7.851 -1.854 0.504 1.00 0.00 C ATOM 133 CG2 ILE A 10 5.596 -2.159 -0.681 1.00 0.00 C ATOM 134 CD1 ILE A 10 8.698 -1.284 -0.645 1.00 0.00 C ATOM 0 H ILE A 10 3.980 0.506 0.637 1.00 0.00 H new ATOM 0 HA ILE A 10 6.781 0.220 1.587 1.00 0.00 H new ATOM 0 HB ILE A 10 5.883 -1.975 1.392 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.284 -1.512 1.444 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.946 -2.940 0.486 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.905 -3.200 -0.775 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.520 -2.114 -0.514 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.844 -1.623 -1.597 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.733 -1.607 -0.529 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.310 -1.645 -1.597 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.653 -0.195 -0.625 1.00 0.00 H new HETATM 146 N DAB A 11 6.593 2.307 0.073 1.00 0.00 N HETATM 147 CA DAB A 11 6.888 3.409 -0.886 1.00 0.00 C HETATM 148 C DAB A 11 8.122 4.198 -0.325 1.00 0.00 C HETATM 149 O DAB A 11 7.969 5.340 0.122 1.00 0.00 O HETATM 150 CB DAB A 11 5.649 4.326 -1.121 1.00 0.00 C HETATM 151 CG DAB A 11 4.458 3.722 -1.898 1.00 0.00 C HETATM 152 ND DAB A 11 3.393 3.228 -1.000 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.044 4.476 -2.568 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.813 2.902 -2.522 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.500 3.310 0.011 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.285 4.656 -0.148 1.00 0.00 H new HETATM 0 HB2 DAB A 11 5.984 5.215 -1.655 1.00 0.00 H new HETATM 0 HA DAB A 11 7.126 3.002 -1.869 1.00 0.00 H new HETATM 0 H DAB A 11 7.166 2.192 0.909 1.00 0.00 H new ATOM 160 N THR A 12 9.347 3.613 -0.318 1.00 0.00 N ATOM 161 CA THR A 12 10.564 4.290 0.202 1.00 0.00 C ATOM 162 C THR A 12 11.829 3.648 -0.441 1.00 0.00 C ATOM 163 O THR A 12 12.030 2.430 -0.358 1.00 0.00 O ATOM 164 CB THR A 12 10.610 4.359 1.764 1.00 0.00 C ATOM 165 OG1 THR A 12 11.600 5.300 2.164 1.00 0.00 O ATOM 166 CG2 THR A 12 10.858 3.051 2.541 1.00 0.00 C ATOM 0 H THR A 12 9.519 2.670 -0.668 1.00 0.00 H new ATOM 0 HA THR A 12 10.535 5.337 -0.098 1.00 0.00 H new ATOM 0 HB THR A 12 9.591 4.644 2.027 1.00 0.00 H new ATOM 0 HG1 THR A 12 11.630 5.347 3.142 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.863 3.259 3.611 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.067 2.337 2.313 1.00 0.00 H new ATOM 0 HG23 THR A 12 11.820 2.631 2.249 1.00 0.00 H new ATOM 174 N THR A 13 12.683 4.478 -1.068 1.00 0.00 N ATOM 175 CA THR A 13 13.940 4.014 -1.722 1.00 0.00 C ATOM 176 C THR A 13 15.129 4.283 -0.754 1.00 0.00 C ATOM 177 O THR A 13 15.625 5.412 -0.660 1.00 0.00 O ATOM 178 CB THR A 13 14.154 4.669 -3.121 1.00 0.00 C ATOM 179 OG1 THR A 13 14.130 6.092 -3.040 1.00 0.00 O ATOM 180 CG2 THR A 13 13.146 4.219 -4.195 1.00 0.00 C ATOM 0 H THR A 13 12.531 5.484 -1.140 1.00 0.00 H new ATOM 0 HA THR A 13 13.871 2.944 -1.915 1.00 0.00 H new ATOM 0 HB THR A 13 15.138 4.321 -3.433 1.00 0.00 H new ATOM 0 HG1 THR A 13 14.621 6.383 -2.243 1.00 0.00 H new ATOM 0 HG21 THR A 13 13.368 4.723 -5.136 1.00 0.00 H new ATOM 0 HG22 THR A 13 13.220 3.141 -4.335 1.00 0.00 H new ATOM 0 HG23 THR A 13 12.136 4.475 -3.876 1.00 0.00 H new ATOM 188 N ALA A 14 15.573 3.232 -0.038 1.00 0.00 N ATOM 189 CA ALA A 14 16.692 3.326 0.930 1.00 0.00 C ATOM 190 C ALA A 14 18.033 2.964 0.252 1.00 0.00 C ATOM 191 O ALA A 14 18.323 1.836 -0.151 1.00 0.00 O ATOM 192 CB ALA A 14 16.387 2.403 2.124 1.00 0.00 C ATOM 193 OXT ALA A 14 18.864 4.048 0.140 1.00 0.00 O ATOM 0 H ALA A 14 15.171 2.297 -0.111 1.00 0.00 H new ATOM 0 HA ALA A 14 16.789 4.350 1.291 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.202 2.461 2.846 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.458 2.718 2.599 1.00 0.00 H new ATOM 0 HB3 ALA A 14 16.285 1.376 1.773 1.00 0.00 H new TER 200 ALA A 14