USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 102 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 GLU CD :(H bumps) USER MOD NoAdj-H: A 11 DAB HD1 : A 11 DAB ND : A 5 GLU CD :(H bumps) USER MOD NoAdj-H: A 11 DAB H2 : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 DAB H : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot -119:sc= 0.485 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 51:sc= 0.236 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 0.109 0.906 3.393 1.00 0.00 C HETATM 2 O ACE A 1 0.527 1.281 4.492 1.00 0.00 O HETATM 3 CH3 ACE A 1 0.121 -0.574 3.024 1.00 0.00 C HETATM 0 H1 ACE A 1 -0.897 -0.906 2.820 1.00 0.00 H new HETATM 0 H2 ACE A 1 0.736 -0.723 2.136 1.00 0.00 H new HETATM 0 H3 ACE A 1 0.532 -1.152 3.851 1.00 0.00 H new ATOM 7 N ILE A 2 -0.376 1.723 2.448 1.00 0.00 N ATOM 8 CA ILE A 2 -0.476 3.205 2.606 1.00 0.00 C ATOM 9 C ILE A 2 -1.979 3.618 2.434 1.00 0.00 C ATOM 10 O ILE A 2 -2.696 3.092 1.572 1.00 0.00 O ATOM 11 CB ILE A 2 0.592 3.930 1.683 1.00 0.00 C ATOM 12 CG1 ILE A 2 1.610 4.800 2.479 1.00 0.00 C ATOM 13 CG2 ILE A 2 0.023 4.783 0.519 1.00 0.00 C ATOM 14 CD1 ILE A 2 2.580 4.018 3.384 1.00 0.00 C ATOM 0 H ILE A 2 -0.714 1.388 1.546 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.202 3.546 3.605 1.00 0.00 H new ATOM 0 HB ILE A 2 1.099 3.076 1.234 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.194 5.386 1.770 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.054 5.507 3.095 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.845 5.229 -0.041 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.565 4.148 -0.143 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.611 5.572 0.923 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.245 4.716 3.893 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.012 3.453 4.124 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.170 3.331 2.777 1.00 0.00 H new ATOM 26 N TRP A 3 -2.432 4.607 3.227 1.00 0.00 N ATOM 27 CA TRP A 3 -3.837 5.108 3.191 1.00 0.00 C ATOM 28 C TRP A 3 -3.922 6.294 2.185 1.00 0.00 C ATOM 29 O TRP A 3 -3.837 7.472 2.543 1.00 0.00 O ATOM 30 CB TRP A 3 -4.335 5.463 4.624 1.00 0.00 C ATOM 31 CG TRP A 3 -4.586 4.252 5.541 1.00 0.00 C ATOM 32 CD1 TRP A 3 -5.843 3.658 5.791 1.00 0.00 C ATOM 33 CD2 TRP A 3 -3.671 3.486 6.249 1.00 0.00 C ATOM 34 NE1 TRP A 3 -5.735 2.537 6.635 1.00 0.00 N ATOM 35 CE2 TRP A 3 -4.378 2.444 6.901 1.00 0.00 C ATOM 36 CE3 TRP A 3 -2.258 3.565 6.353 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -3.678 1.474 7.658 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -1.587 2.598 7.102 1.00 0.00 C ATOM 39 CH2 TRP A 3 -2.286 1.569 7.745 1.00 0.00 C ATOM 0 H TRP A 3 -1.845 5.085 3.911 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.513 4.330 2.836 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -3.599 6.113 5.098 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.259 6.035 4.541 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.775 4.021 5.383 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.483 1.932 6.973 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.713 4.358 5.862 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.208 0.677 8.158 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.511 2.644 7.187 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.740 0.835 8.319 1.00 0.00 H new ATOM 50 N GLY A 4 -4.083 5.920 0.910 1.00 0.00 N ATOM 51 CA GLY A 4 -4.168 6.875 -0.215 1.00 0.00 C ATOM 52 C GLY A 4 -4.163 6.106 -1.547 1.00 0.00 C ATOM 53 O GLY A 4 -5.224 5.905 -2.143 1.00 0.00 O ATOM 0 H GLY A 4 -4.159 4.944 0.623 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.077 7.471 -0.131 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.328 7.568 -0.181 1.00 0.00 H new ATOM 57 N GLU A 5 -2.966 5.687 -2.002 1.00 0.00 N ATOM 58 CA GLU A 5 -2.799 4.915 -3.261 1.00 0.00 C ATOM 59 C GLU A 5 -1.777 3.777 -2.952 1.00 0.00 C ATOM 60 O GLU A 5 -0.575 4.035 -2.816 1.00 0.00 O ATOM 61 CB GLU A 5 -2.372 5.864 -4.423 1.00 0.00 C ATOM 62 CG GLU A 5 -2.641 5.369 -5.867 1.00 0.00 C ATOM 63 CD GLU A 5 -1.886 4.104 -6.299 1.00 0.00 C ATOM 64 OE1 GLU A 5 -2.464 3.014 -6.271 1.00 0.00 O ATOM 0 H GLU A 5 -2.089 5.870 -1.514 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.729 4.461 -3.603 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.885 6.816 -4.290 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.304 6.061 -4.325 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.710 5.183 -5.973 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.387 6.173 -6.558 1.00 0.00 H new ATOM 71 N SER A 6 -2.259 2.524 -2.820 1.00 0.00 N ATOM 72 CA SER A 6 -1.386 1.343 -2.530 1.00 0.00 C ATOM 73 C SER A 6 -1.793 0.139 -3.432 1.00 0.00 C ATOM 74 O SER A 6 -1.533 0.203 -4.638 1.00 0.00 O ATOM 75 CB SER A 6 -1.226 1.091 -1.005 1.00 0.00 C ATOM 76 OG SER A 6 -2.470 0.829 -0.361 1.00 0.00 O ATOM 0 H SER A 6 -3.249 2.293 -2.908 1.00 0.00 H new ATOM 0 HA SER A 6 -0.355 1.546 -2.820 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.555 0.247 -0.848 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.758 1.961 -0.544 1.00 0.00 H new ATOM 0 HG SER A 6 -2.638 1.515 0.318 1.00 0.00 H new ATOM 82 N GLY A 7 -2.396 -0.946 -2.895 1.00 0.00 N ATOM 83 CA GLY A 7 -2.797 -2.122 -3.707 1.00 0.00 C ATOM 84 C GLY A 7 -1.777 -3.270 -3.610 1.00 0.00 C ATOM 85 O GLY A 7 -1.990 -4.226 -2.860 1.00 0.00 O ATOM 0 H GLY A 7 -2.616 -1.033 -1.903 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.773 -2.476 -3.374 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.906 -1.822 -4.749 1.00 0.00 H new ATOM 89 N LYS A 8 -0.674 -3.162 -4.375 1.00 0.00 N ATOM 90 CA LYS A 8 0.409 -4.181 -4.390 1.00 0.00 C ATOM 91 C LYS A 8 1.338 -4.060 -3.136 1.00 0.00 C ATOM 92 O LYS A 8 1.320 -4.958 -2.290 1.00 0.00 O ATOM 93 CB LYS A 8 1.142 -4.099 -5.760 1.00 0.00 C ATOM 94 CG LYS A 8 2.189 -5.212 -6.005 1.00 0.00 C ATOM 95 CD LYS A 8 2.969 -5.089 -7.335 1.00 0.00 C ATOM 96 CE LYS A 8 3.940 -3.894 -7.465 1.00 0.00 C ATOM 97 NZ LYS A 8 5.075 -3.960 -6.522 1.00 0.00 N ATOM 0 H LYS A 8 -0.503 -2.373 -4.999 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.005 -5.186 -4.305 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.399 -4.137 -6.556 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.638 -3.131 -5.833 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.902 -5.208 -5.181 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.683 -6.177 -5.985 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.538 -6.007 -7.481 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.246 -5.029 -8.149 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.325 -3.856 -8.484 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.390 -2.968 -7.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.689 -3.132 -6.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.716 -3.967 -5.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.621 -4.828 -6.696 1.00 0.00 H new ATOM 110 N LEU A 9 2.139 -2.978 -3.025 1.00 0.00 N ATOM 111 CA LEU A 9 3.064 -2.760 -1.880 1.00 0.00 C ATOM 112 C LEU A 9 3.191 -1.233 -1.594 1.00 0.00 C ATOM 113 O LEU A 9 2.673 -0.770 -0.573 1.00 0.00 O ATOM 114 CB LEU A 9 4.413 -3.512 -2.117 1.00 0.00 C ATOM 115 CG LEU A 9 5.466 -3.457 -0.974 1.00 0.00 C ATOM 116 CD1 LEU A 9 4.999 -4.174 0.310 1.00 0.00 C ATOM 117 CD2 LEU A 9 6.806 -4.052 -1.445 1.00 0.00 C ATOM 0 H LEU A 9 2.166 -2.232 -3.720 1.00 0.00 H new ATOM 0 HA LEU A 9 2.663 -3.196 -0.965 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.186 -4.559 -2.317 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.872 -3.107 -3.019 1.00 0.00 H new ATOM 0 HG LEU A 9 5.596 -2.404 -0.726 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.776 -4.101 1.071 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.087 -3.704 0.678 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.804 -5.224 0.090 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.531 -4.005 -0.632 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.659 -5.091 -1.741 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.178 -3.482 -2.296 1.00 0.00 H new ATOM 129 N ILE A 10 3.875 -0.467 -2.473 1.00 0.00 N ATOM 130 CA ILE A 10 4.065 1.005 -2.298 1.00 0.00 C ATOM 131 C ILE A 10 3.866 1.733 -3.666 1.00 0.00 C ATOM 132 O ILE A 10 4.818 1.910 -4.434 1.00 0.00 O ATOM 133 CB ILE A 10 5.389 1.338 -1.499 1.00 0.00 C ATOM 134 CG1 ILE A 10 5.415 2.786 -0.933 1.00 0.00 C ATOM 135 CG2 ILE A 10 6.738 1.060 -2.217 1.00 0.00 C ATOM 136 CD1 ILE A 10 4.483 3.009 0.266 1.00 0.00 C ATOM 0 H ILE A 10 4.310 -0.839 -3.317 1.00 0.00 H new ATOM 0 HA ILE A 10 3.291 1.415 -1.650 1.00 0.00 H new ATOM 0 HB ILE A 10 5.324 0.611 -0.689 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.435 3.030 -0.636 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.139 3.480 -1.727 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.563 1.332 -1.559 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.806 0.001 -2.466 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.792 1.652 -3.131 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.561 4.044 0.600 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.455 2.799 -0.029 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.771 2.343 1.079 1.00 0.00 H new HETATM 148 N DAB A 11 2.619 2.156 -3.973 1.00 0.00 N HETATM 149 CA DAB A 11 2.291 2.880 -5.236 1.00 0.00 C HETATM 150 C DAB A 11 2.603 4.415 -5.184 1.00 0.00 C HETATM 151 O DAB A 11 3.067 4.937 -6.202 1.00 0.00 O HETATM 152 CB DAB A 11 0.858 2.465 -5.658 1.00 0.00 C HETATM 153 CG DAB A 11 0.273 3.092 -6.949 1.00 0.00 C HETATM 154 ND DAB A 11 -0.601 4.253 -6.662 1.00 0.00 N HETATM 0 HG3 DAB A 11 1.089 3.406 -7.600 1.00 0.00 H new HETATM 0 HG2 DAB A 11 -0.296 2.337 -7.492 1.00 0.00 H new HETATM 0 HB3 DAB A 11 0.845 1.382 -5.776 1.00 0.00 H new HETATM 0 HB2 DAB A 11 0.184 2.704 -4.835 1.00 0.00 H new HETATM 0 HA DAB A 11 2.961 2.580 -6.041 1.00 0.00 H new ATOM 162 N THR A 12 2.373 5.145 -4.061 1.00 0.00 N ATOM 163 CA THR A 12 2.700 6.604 -3.947 1.00 0.00 C ATOM 164 C THR A 12 4.233 6.883 -4.111 1.00 0.00 C ATOM 165 O THR A 12 4.619 7.596 -5.042 1.00 0.00 O ATOM 166 CB THR A 12 2.143 7.272 -2.648 1.00 0.00 C ATOM 167 OG1 THR A 12 2.588 6.587 -1.480 1.00 0.00 O ATOM 168 CG2 THR A 12 0.616 7.397 -2.572 1.00 0.00 C ATOM 0 H THR A 12 1.961 4.751 -3.215 1.00 0.00 H new ATOM 0 HA THR A 12 2.181 7.076 -4.782 1.00 0.00 H new ATOM 0 HB THR A 12 2.544 8.285 -2.695 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.225 7.028 -0.684 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.336 7.873 -1.632 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.258 8.001 -3.406 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.167 6.405 -2.624 1.00 0.00 H new ATOM 176 N THR A 13 5.086 6.314 -3.231 1.00 0.00 N ATOM 177 CA THR A 13 6.566 6.478 -3.297 1.00 0.00 C ATOM 178 C THR A 13 7.167 5.138 -3.820 1.00 0.00 C ATOM 179 O THR A 13 7.654 4.309 -3.044 1.00 0.00 O ATOM 180 CB THR A 13 7.161 6.938 -1.929 1.00 0.00 C ATOM 181 OG1 THR A 13 6.828 6.025 -0.885 1.00 0.00 O ATOM 182 CG2 THR A 13 6.739 8.352 -1.490 1.00 0.00 C ATOM 0 H THR A 13 4.775 5.729 -2.455 1.00 0.00 H new ATOM 0 HA THR A 13 6.834 7.276 -3.989 1.00 0.00 H new ATOM 0 HB THR A 13 8.237 6.958 -2.100 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.061 5.114 -1.161 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.199 8.587 -0.530 1.00 0.00 H new ATOM 0 HG22 THR A 13 7.065 9.077 -2.236 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.654 8.394 -1.393 1.00 0.00 H new ATOM 190 N ALA A 14 7.134 4.941 -5.154 1.00 0.00 N ATOM 191 CA ALA A 14 7.651 3.713 -5.805 1.00 0.00 C ATOM 192 C ALA A 14 9.150 3.861 -6.150 1.00 0.00 C ATOM 193 O ALA A 14 9.578 4.270 -7.230 1.00 0.00 O ATOM 194 CB ALA A 14 6.768 3.415 -7.033 1.00 0.00 C ATOM 195 OXT ALA A 14 9.953 3.495 -5.099 1.00 0.00 O ATOM 0 H ALA A 14 6.751 5.622 -5.809 1.00 0.00 H new ATOM 0 HA ALA A 14 7.594 2.861 -5.128 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.128 2.515 -7.530 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.737 3.265 -6.712 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.813 4.255 -7.726 1.00 0.00 H new TER 202 ALA A 14