USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, 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 5 DAB HD2 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB HD1 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB H2 : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 DAB H : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 47:sc= 0.378 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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -2.070 -7.716 -8.865 1.00 0.00 C HETATM 2 O ACE A 1 -1.332 -6.831 -9.307 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.734 -9.186 -9.087 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.612 -9.681 -8.124 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.542 -9.664 -9.641 1.00 0.00 H new HETATM 0 H3 ACE A 1 -0.807 -9.266 -9.655 1.00 0.00 H new ATOM 7 N ILE A 2 -3.188 -7.478 -8.163 1.00 0.00 N ATOM 8 CA ILE A 2 -3.672 -6.099 -7.846 1.00 0.00 C ATOM 9 C ILE A 2 -3.003 -5.679 -6.501 1.00 0.00 C ATOM 10 O ILE A 2 -3.306 -6.246 -5.446 1.00 0.00 O ATOM 11 CB ILE A 2 -5.243 -5.990 -7.823 1.00 0.00 C ATOM 12 CG1 ILE A 2 -5.977 -6.556 -9.079 1.00 0.00 C ATOM 13 CG2 ILE A 2 -5.736 -4.547 -7.541 1.00 0.00 C ATOM 14 CD1 ILE A 2 -5.620 -5.931 -10.441 1.00 0.00 C ATOM 0 H ILE A 2 -3.786 -8.218 -7.796 1.00 0.00 H new ATOM 0 HA ILE A 2 -3.381 -5.406 -8.635 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.516 -6.640 -6.992 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.776 -7.626 -9.135 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.050 -6.441 -8.925 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.826 -4.529 -7.536 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.364 -4.218 -6.571 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.366 -3.878 -8.317 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.200 -6.415 -11.227 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.850 -4.866 -10.424 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.557 -6.069 -10.637 1.00 0.00 H new ATOM 26 N TRP A 3 -2.088 -4.693 -6.563 1.00 0.00 N ATOM 27 CA TRP A 3 -1.355 -4.195 -5.367 1.00 0.00 C ATOM 28 C TRP A 3 -1.203 -2.656 -5.487 1.00 0.00 C ATOM 29 O TRP A 3 -0.498 -2.158 -6.374 1.00 0.00 O ATOM 30 CB TRP A 3 0.038 -4.877 -5.212 1.00 0.00 C ATOM 31 CG TRP A 3 -0.001 -6.387 -4.928 1.00 0.00 C ATOM 32 CD1 TRP A 3 0.315 -7.411 -5.846 1.00 0.00 C ATOM 33 CD2 TRP A 3 -0.435 -7.035 -3.785 1.00 0.00 C ATOM 34 NE1 TRP A 3 0.090 -8.689 -5.301 1.00 0.00 N ATOM 35 CE2 TRP A 3 -0.380 -8.431 -4.024 1.00 0.00 C ATOM 36 CE3 TRP A 3 -0.925 -6.535 -2.556 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -0.813 -9.338 -3.025 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -1.336 -7.446 -1.582 1.00 0.00 C ATOM 39 CH2 TRP A 3 -1.282 -8.826 -1.813 1.00 0.00 C ATOM 0 H TRP A 3 -1.833 -4.219 -7.429 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.926 -4.447 -4.473 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.610 -4.710 -6.125 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.578 -4.385 -4.403 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.685 -7.235 -6.845 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.239 -9.596 -5.744 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.980 -5.472 -2.375 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -0.781 -10.404 -3.197 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.702 -7.080 -0.634 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.609 -9.506 -1.041 1.00 0.00 H new ATOM 50 N GLY A 4 -1.859 -1.907 -4.581 1.00 0.00 N ATOM 51 CA GLY A 4 -1.795 -0.426 -4.570 1.00 0.00 C ATOM 52 C GLY A 4 -0.624 0.095 -3.720 1.00 0.00 C ATOM 53 O GLY A 4 -0.805 0.373 -2.531 1.00 0.00 O ATOM 0 H GLY A 4 -2.442 -2.301 -3.843 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.692 -0.060 -5.592 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.731 -0.026 -4.181 1.00 0.00 H new HETATM 57 N DAB A 5 0.560 0.227 -4.348 1.00 0.00 N HETATM 58 CA DAB A 5 1.796 0.702 -3.668 1.00 0.00 C HETATM 59 C DAB A 5 2.071 2.186 -4.026 1.00 0.00 C HETATM 60 O DAB A 5 2.267 2.531 -5.196 1.00 0.00 O HETATM 61 CB DAB A 5 3.006 -0.223 -4.014 1.00 0.00 C HETATM 62 CG DAB A 5 3.859 -0.654 -2.793 1.00 0.00 C HETATM 63 ND DAB A 5 3.154 -1.538 -1.833 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.752 -1.167 -3.152 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.194 0.239 -2.266 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.632 -1.117 -4.513 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.650 0.294 -4.726 1.00 0.00 H new HETATM 0 HA DAB A 5 1.652 0.648 -2.589 1.00 0.00 H new ATOM 71 N SER A 6 2.088 3.050 -2.998 1.00 0.00 N ATOM 72 CA SER A 6 2.328 4.511 -3.160 1.00 0.00 C ATOM 73 C SER A 6 2.702 5.148 -1.788 1.00 0.00 C ATOM 74 O SER A 6 1.848 5.733 -1.111 1.00 0.00 O ATOM 75 CB SER A 6 1.116 5.214 -3.833 1.00 0.00 C ATOM 76 OG SER A 6 -0.083 5.087 -3.069 1.00 0.00 O ATOM 0 H SER A 6 1.937 2.766 -2.030 1.00 0.00 H new ATOM 0 HA SER A 6 3.174 4.656 -3.832 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.344 6.271 -3.972 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.958 4.789 -4.824 1.00 0.00 H new ATOM 0 HG SER A 6 0.103 5.301 -2.131 1.00 0.00 H new ATOM 82 N GLY A 7 3.978 5.036 -1.372 1.00 0.00 N ATOM 83 CA GLY A 7 4.439 5.608 -0.086 1.00 0.00 C ATOM 84 C GLY A 7 5.757 4.974 0.383 1.00 0.00 C ATOM 85 O GLY A 7 6.834 5.443 0.005 1.00 0.00 O ATOM 0 H GLY A 7 4.707 4.558 -1.902 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.572 6.684 -0.194 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.673 5.457 0.674 1.00 0.00 H new ATOM 89 N LYS A 8 5.657 3.925 1.219 1.00 0.00 N ATOM 90 CA LYS A 8 6.842 3.204 1.760 1.00 0.00 C ATOM 91 C LYS A 8 6.554 1.672 1.759 1.00 0.00 C ATOM 92 O LYS A 8 7.028 0.984 0.852 1.00 0.00 O ATOM 93 CB LYS A 8 7.287 3.826 3.118 1.00 0.00 C ATOM 94 CG LYS A 8 8.644 3.303 3.648 1.00 0.00 C ATOM 95 CD LYS A 8 9.098 3.913 4.990 1.00 0.00 C ATOM 96 CE LYS A 8 8.300 3.418 6.213 1.00 0.00 C ATOM 97 NZ LYS A 8 8.836 3.996 7.464 1.00 0.00 N ATOM 0 H LYS A 8 4.765 3.550 1.541 1.00 0.00 H new ATOM 0 HA LYS A 8 7.717 3.329 1.122 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.348 4.908 3.005 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.518 3.626 3.864 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.580 2.221 3.761 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.410 3.501 2.898 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.153 3.684 5.142 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.013 4.998 4.930 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.251 3.691 6.102 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.342 2.330 6.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.282 3.648 8.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.831 3.714 7.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.773 5.033 7.422 1.00 0.00 H new ATOM 111 N LEU A 9 5.810 1.137 2.754 1.00 0.00 N ATOM 112 CA LEU A 9 5.479 -0.316 2.835 1.00 0.00 C ATOM 113 C LEU A 9 3.950 -0.514 3.094 1.00 0.00 C ATOM 114 O LEU A 9 3.536 -1.102 4.098 1.00 0.00 O ATOM 115 CB LEU A 9 6.379 -1.021 3.900 1.00 0.00 C ATOM 116 CG LEU A 9 7.902 -1.132 3.605 1.00 0.00 C ATOM 117 CD1 LEU A 9 8.661 -1.615 4.857 1.00 0.00 C ATOM 118 CD2 LEU A 9 8.218 -2.059 2.415 1.00 0.00 C ATOM 0 H LEU A 9 5.423 1.689 3.519 1.00 0.00 H new ATOM 0 HA LEU A 9 5.696 -0.793 1.879 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.259 -0.490 4.844 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.993 -2.029 4.050 1.00 0.00 H new ATOM 0 HG LEU A 9 8.237 -0.131 3.332 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.725 -1.687 4.632 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.509 -0.906 5.671 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.286 -2.594 5.155 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.296 -2.096 2.259 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.848 -3.062 2.627 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.734 -1.676 1.517 1.00 0.00 H new ATOM 130 N ILE A 10 3.114 -0.029 2.153 1.00 0.00 N ATOM 131 CA ILE A 10 1.631 -0.143 2.223 1.00 0.00 C ATOM 132 C ILE A 10 1.156 -0.584 0.805 1.00 0.00 C ATOM 133 O ILE A 10 0.996 0.217 -0.116 1.00 0.00 O ATOM 134 CB ILE A 10 0.901 1.120 2.811 1.00 0.00 C ATOM 135 CG1 ILE A 10 1.419 2.535 2.421 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.836 1.043 4.358 1.00 0.00 C ATOM 137 CD1 ILE A 10 1.277 2.934 0.947 1.00 0.00 C ATOM 0 H ILE A 10 3.443 0.455 1.318 1.00 0.00 H new ATOM 0 HA ILE A 10 1.345 -0.895 2.958 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.074 1.047 2.329 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.889 3.271 3.026 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.473 2.599 2.692 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.327 1.926 4.745 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.288 0.149 4.655 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.847 1.000 4.763 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.673 3.939 0.802 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.833 2.232 0.325 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.224 2.915 0.665 1.00 0.00 H new ATOM 149 N ASP A 11 0.966 -1.900 0.641 1.00 0.00 N ATOM 150 CA ASP A 11 0.528 -2.522 -0.637 1.00 0.00 C ATOM 151 C ASP A 11 -0.814 -3.251 -0.362 1.00 0.00 C ATOM 152 O ASP A 11 -0.833 -4.437 -0.020 1.00 0.00 O ATOM 153 CB ASP A 11 1.671 -3.431 -1.200 1.00 0.00 C ATOM 154 CG ASP A 11 2.695 -2.764 -2.153 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.031 -3.353 -3.183 1.00 0.00 O ATOM 0 H ASP A 11 1.110 -2.576 1.391 1.00 0.00 H new ATOM 0 HA ASP A 11 0.342 -1.789 -1.422 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.218 -3.850 -0.355 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.211 -4.266 -1.728 1.00 0.00 H new ATOM 160 N THR A 12 -1.939 -2.519 -0.500 1.00 0.00 N ATOM 161 CA THR A 12 -3.304 -3.080 -0.280 1.00 0.00 C ATOM 162 C THR A 12 -3.769 -3.937 -1.499 1.00 0.00 C ATOM 163 O THR A 12 -3.623 -3.528 -2.655 1.00 0.00 O ATOM 164 CB THR A 12 -4.340 -1.954 0.028 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.398 -0.997 -1.027 1.00 0.00 O ATOM 166 CG2 THR A 12 -4.097 -1.200 1.349 1.00 0.00 C ATOM 0 H THR A 12 -1.937 -1.534 -0.764 1.00 0.00 H new ATOM 0 HA THR A 12 -3.248 -3.733 0.591 1.00 0.00 H new ATOM 0 HB THR A 12 -5.286 -2.486 0.125 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.057 -0.306 -0.806 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.865 -0.437 1.479 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.138 -1.902 2.182 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.116 -0.726 1.322 1.00 0.00 H new ATOM 174 N THR A 13 -4.356 -5.117 -1.222 1.00 0.00 N ATOM 175 CA THR A 13 -4.854 -6.049 -2.283 1.00 0.00 C ATOM 176 C THR A 13 -6.010 -5.524 -3.204 1.00 0.00 C ATOM 177 O THR A 13 -6.022 -5.858 -4.392 1.00 0.00 O ATOM 178 CB THR A 13 -5.122 -7.460 -1.676 1.00 0.00 C ATOM 179 OG1 THR A 13 -5.280 -8.409 -2.725 1.00 0.00 O ATOM 180 CG2 THR A 13 -6.337 -7.589 -0.736 1.00 0.00 C ATOM 0 H THR A 13 -4.503 -5.459 -0.272 1.00 0.00 H new ATOM 0 HA THR A 13 -4.040 -6.123 -3.004 1.00 0.00 H new ATOM 0 HB THR A 13 -4.246 -7.646 -1.054 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.447 -9.295 -2.342 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.415 -8.617 -0.381 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.211 -6.920 0.115 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.245 -7.322 -1.276 1.00 0.00 H new ATOM 188 N ALA A 14 -6.963 -4.725 -2.681 1.00 0.00 N ATOM 189 CA ALA A 14 -8.087 -4.171 -3.476 1.00 0.00 C ATOM 190 C ALA A 14 -7.683 -2.966 -4.364 1.00 0.00 C ATOM 191 O ALA A 14 -8.027 -2.861 -5.540 1.00 0.00 O ATOM 192 CB ALA A 14 -9.227 -3.793 -2.515 1.00 0.00 C ATOM 193 OXT ALA A 14 -6.920 -2.032 -3.702 1.00 0.00 O ATOM 0 H ALA A 14 -6.978 -4.445 -1.700 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.415 -4.942 -4.173 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -10.062 -3.384 -3.084 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.557 -4.680 -1.975 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.872 -3.047 -1.805 1.00 0.00 H new TER 200 ALA A 14