USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, 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 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 180:sc=-0.00114 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -66:sc= 0.491 USER MOD Single : A 13 THR OG1 : rot 86:sc= -0.0088 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 4.506 4.526 -7.584 1.00 0.00 C HETATM 2 O ACE A 1 4.605 5.308 -8.531 1.00 0.00 O HETATM 3 CH3 ACE A 1 5.608 3.505 -7.323 1.00 0.00 C HETATM 0 H1 ACE A 1 6.027 3.667 -6.330 1.00 0.00 H new HETATM 0 H2 ACE A 1 5.193 2.499 -7.382 1.00 0.00 H new HETATM 0 H3 ACE A 1 6.393 3.618 -8.071 1.00 0.00 H new ATOM 7 N ILE A 2 3.468 4.497 -6.733 1.00 0.00 N ATOM 8 CA ILE A 2 2.295 5.423 -6.845 1.00 0.00 C ATOM 9 C ILE A 2 2.328 6.528 -5.743 1.00 0.00 C ATOM 10 O ILE A 2 2.495 6.225 -4.558 1.00 0.00 O ATOM 11 CB ILE A 2 0.926 4.640 -6.915 1.00 0.00 C ATOM 12 CG1 ILE A 2 -0.114 5.360 -7.827 1.00 0.00 C ATOM 13 CG2 ILE A 2 0.257 4.277 -5.554 1.00 0.00 C ATOM 14 CD1 ILE A 2 -1.162 4.413 -8.427 1.00 0.00 C ATOM 0 H ILE A 2 3.404 3.845 -5.952 1.00 0.00 H new ATOM 0 HA ILE A 2 2.377 5.948 -7.797 1.00 0.00 H new ATOM 0 HB ILE A 2 1.227 3.688 -7.352 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.622 6.131 -7.247 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.413 5.866 -8.636 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.675 3.742 -5.738 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.930 3.645 -4.975 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.047 5.190 -4.997 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.852 4.982 -9.050 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.664 3.657 -9.034 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.715 3.926 -7.624 1.00 0.00 H new ATOM 26 N TRP A 3 2.117 7.800 -6.138 1.00 0.00 N ATOM 27 CA TRP A 3 2.085 8.948 -5.187 1.00 0.00 C ATOM 28 C TRP A 3 0.595 9.162 -4.777 1.00 0.00 C ATOM 29 O TRP A 3 -0.140 9.945 -5.389 1.00 0.00 O ATOM 30 CB TRP A 3 2.742 10.217 -5.810 1.00 0.00 C ATOM 31 CG TRP A 3 4.269 10.317 -5.663 1.00 0.00 C ATOM 32 CD1 TRP A 3 4.912 11.253 -4.827 1.00 0.00 C ATOM 33 CD2 TRP A 3 5.295 9.599 -6.266 1.00 0.00 C ATOM 34 NE1 TRP A 3 6.312 11.141 -4.882 1.00 0.00 N ATOM 35 CE2 TRP A 3 6.528 10.104 -5.773 1.00 0.00 C ATOM 36 CE3 TRP A 3 5.286 8.543 -7.215 1.00 0.00 C ATOM 37 CZ2 TRP A 3 7.753 9.552 -6.218 1.00 0.00 C ATOM 38 CZ3 TRP A 3 6.506 8.013 -7.635 1.00 0.00 C ATOM 39 CH2 TRP A 3 7.720 8.508 -7.144 1.00 0.00 C ATOM 0 H TRP A 3 1.965 8.067 -7.111 1.00 0.00 H new ATOM 0 HA TRP A 3 2.675 8.739 -4.295 1.00 0.00 H new ATOM 0 HB2 TRP A 3 2.495 10.248 -6.871 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.293 11.098 -5.352 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.389 11.973 -4.215 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.007 11.695 -4.382 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.355 8.158 -7.603 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.694 9.931 -5.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.514 7.206 -8.352 1.00 0.00 H new ATOM 0 HH2 TRP A 3 8.647 8.074 -7.488 1.00 0.00 H new ATOM 50 N GLY A 4 0.172 8.425 -3.738 1.00 0.00 N ATOM 51 CA GLY A 4 -1.211 8.479 -3.219 1.00 0.00 C ATOM 52 C GLY A 4 -1.502 7.219 -2.387 1.00 0.00 C ATOM 53 O GLY A 4 -0.954 7.074 -1.290 1.00 0.00 O ATOM 0 H GLY A 4 0.774 7.775 -3.233 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.345 9.370 -2.606 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.917 8.552 -4.046 1.00 0.00 H new ATOM 57 N GLU A 5 -2.371 6.324 -2.894 1.00 0.00 N ATOM 58 CA GLU A 5 -2.728 5.064 -2.184 1.00 0.00 C ATOM 59 C GLU A 5 -3.400 4.047 -3.157 1.00 0.00 C ATOM 60 O GLU A 5 -4.345 4.402 -3.870 1.00 0.00 O ATOM 61 CB GLU A 5 -3.643 5.306 -0.929 1.00 0.00 C ATOM 62 CG GLU A 5 -3.123 4.754 0.423 1.00 0.00 C ATOM 63 CD GLU A 5 -2.820 3.240 0.430 1.00 0.00 C ATOM 64 OE1 GLU A 5 -3.745 2.428 0.518 1.00 0.00 O ATOM 0 H GLU A 5 -2.842 6.443 -3.791 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.792 4.643 -1.818 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.798 6.380 -0.822 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.618 4.861 -1.127 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.216 5.293 0.695 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.863 4.966 1.195 1.00 0.00 H new ATOM 71 N SER A 6 -2.923 2.783 -3.174 1.00 0.00 N ATOM 72 CA SER A 6 -3.508 1.705 -4.027 1.00 0.00 C ATOM 73 C SER A 6 -3.505 0.366 -3.214 1.00 0.00 C ATOM 74 O SER A 6 -4.127 0.306 -2.147 1.00 0.00 O ATOM 75 CB SER A 6 -2.893 1.706 -5.459 1.00 0.00 C ATOM 76 OG SER A 6 -1.511 1.357 -5.447 1.00 0.00 O ATOM 0 H SER A 6 -2.132 2.476 -2.608 1.00 0.00 H new ATOM 0 HA SER A 6 -4.559 1.882 -4.255 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.439 1.003 -6.088 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.014 2.693 -5.905 1.00 0.00 H new ATOM 0 HG SER A 6 -1.163 1.367 -6.363 1.00 0.00 H new ATOM 82 N GLY A 7 -2.847 -0.699 -3.703 1.00 0.00 N ATOM 83 CA GLY A 7 -2.776 -2.004 -3.005 1.00 0.00 C ATOM 84 C GLY A 7 -1.707 -2.890 -3.668 1.00 0.00 C ATOM 85 O GLY A 7 -2.035 -3.787 -4.449 1.00 0.00 O ATOM 0 H GLY A 7 -2.348 -0.684 -4.593 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.534 -1.852 -1.953 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.746 -2.500 -3.041 1.00 0.00 H new ATOM 89 N LYS A 8 -0.432 -2.617 -3.346 1.00 0.00 N ATOM 90 CA LYS A 8 0.742 -3.343 -3.911 1.00 0.00 C ATOM 91 C LYS A 8 1.941 -3.323 -2.899 1.00 0.00 C ATOM 92 O LYS A 8 1.777 -3.011 -1.713 1.00 0.00 O ATOM 93 CB LYS A 8 1.058 -2.748 -5.329 1.00 0.00 C ATOM 94 CG LYS A 8 1.503 -1.262 -5.382 1.00 0.00 C ATOM 95 CD LYS A 8 1.807 -0.764 -6.807 1.00 0.00 C ATOM 96 CE LYS A 8 2.247 0.711 -6.828 1.00 0.00 C ATOM 97 NZ LYS A 8 2.522 1.160 -8.204 1.00 0.00 N ATOM 0 H LYS A 8 -0.174 -1.885 -2.684 1.00 0.00 H new ATOM 0 HA LYS A 8 0.527 -4.402 -4.056 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.842 -3.354 -5.784 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.169 -2.858 -5.949 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.720 -0.640 -4.947 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.391 -1.134 -4.763 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.591 -1.381 -7.246 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.920 -0.885 -7.429 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.468 1.333 -6.388 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.140 0.837 -6.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.817 2.157 -8.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.282 0.580 -8.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.662 1.061 -8.780 1.00 0.00 H new ATOM 110 N LEU A 9 3.161 -3.679 -3.361 1.00 0.00 N ATOM 111 CA LEU A 9 4.400 -3.652 -2.516 1.00 0.00 C ATOM 112 C LEU A 9 4.822 -2.250 -1.942 1.00 0.00 C ATOM 113 O LEU A 9 5.500 -2.197 -0.914 1.00 0.00 O ATOM 114 CB LEU A 9 5.549 -4.437 -3.218 1.00 0.00 C ATOM 115 CG LEU A 9 6.087 -3.954 -4.602 1.00 0.00 C ATOM 116 CD1 LEU A 9 7.107 -2.803 -4.496 1.00 0.00 C ATOM 117 CD2 LEU A 9 6.735 -5.123 -5.371 1.00 0.00 C ATOM 0 H LEU A 9 3.325 -3.991 -4.318 1.00 0.00 H new ATOM 0 HA LEU A 9 4.145 -4.177 -1.595 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.395 -4.459 -2.530 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.211 -5.466 -3.342 1.00 0.00 H new ATOM 0 HG LEU A 9 5.218 -3.576 -5.140 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.439 -2.518 -5.494 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.640 -1.946 -4.010 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.965 -3.130 -3.908 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.104 -4.766 -6.333 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.566 -5.525 -4.790 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.994 -5.906 -5.534 1.00 0.00 H new ATOM 129 N ILE A 10 4.427 -1.144 -2.606 1.00 0.00 N ATOM 130 CA ILE A 10 4.697 0.251 -2.160 1.00 0.00 C ATOM 131 C ILE A 10 3.330 1.003 -2.281 1.00 0.00 C ATOM 132 O ILE A 10 2.971 1.494 -3.356 1.00 0.00 O ATOM 133 CB ILE A 10 5.955 0.896 -2.861 1.00 0.00 C ATOM 134 CG1 ILE A 10 6.495 2.144 -2.103 1.00 0.00 C ATOM 135 CG2 ILE A 10 5.829 1.234 -4.369 1.00 0.00 C ATOM 136 CD1 ILE A 10 7.263 1.811 -0.816 1.00 0.00 C ATOM 0 H ILE A 10 3.904 -1.189 -3.480 1.00 0.00 H new ATOM 0 HA ILE A 10 5.023 0.311 -1.122 1.00 0.00 H new ATOM 0 HB ILE A 10 6.670 0.075 -2.805 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.150 2.705 -2.769 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.657 2.796 -1.855 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.763 1.670 -4.723 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.618 0.323 -4.930 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.017 1.946 -4.516 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.606 2.734 -0.348 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.607 1.277 -0.129 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.122 1.185 -1.057 1.00 0.00 H new HETATM 148 N DAB A 11 2.550 1.073 -1.175 1.00 0.00 N HETATM 149 CA DAB A 11 1.218 1.752 -1.159 1.00 0.00 C HETATM 150 C DAB A 11 1.304 3.308 -1.299 1.00 0.00 C HETATM 151 O DAB A 11 0.637 3.859 -2.179 1.00 0.00 O HETATM 152 CB DAB A 11 0.407 1.249 0.078 1.00 0.00 C HETATM 153 CG DAB A 11 -1.124 1.479 0.085 1.00 0.00 C HETATM 154 ND DAB A 11 -1.533 2.885 0.297 1.00 0.00 N HETATM 0 HG3 DAB A 11 -1.535 1.134 -0.864 1.00 0.00 H new HETATM 0 HG2 DAB A 11 -1.567 0.863 0.867 1.00 0.00 H new HETATM 0 HD1 DAB A 11 -0.825 3.608 0.423 1.00 0.00 H new HETATM 0 HB3 DAB A 11 0.584 0.178 0.181 1.00 0.00 H new HETATM 0 HB2 DAB A 11 0.821 1.727 0.966 1.00 0.00 H new HETATM 0 HA DAB A 11 0.665 1.469 -2.055 1.00 0.00 H new ATOM 162 N THR A 12 2.097 4.000 -0.453 1.00 0.00 N ATOM 163 CA THR A 12 2.258 5.479 -0.502 1.00 0.00 C ATOM 164 C THR A 12 3.768 5.748 -0.765 1.00 0.00 C ATOM 165 O THR A 12 4.602 5.618 0.139 1.00 0.00 O ATOM 166 CB THR A 12 1.731 6.130 0.814 1.00 0.00 C ATOM 167 OG1 THR A 12 0.370 5.769 1.034 1.00 0.00 O ATOM 168 CG2 THR A 12 1.788 7.668 0.819 1.00 0.00 C ATOM 0 H THR A 12 2.645 3.555 0.284 1.00 0.00 H new ATOM 0 HA THR A 12 1.668 5.933 -1.298 1.00 0.00 H new ATOM 0 HB THR A 12 2.392 5.756 1.596 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.190 6.160 0.331 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.404 8.043 1.768 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.820 7.994 0.690 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.180 8.057 0.002 1.00 0.00 H new ATOM 176 N THR A 13 4.107 6.128 -2.010 1.00 0.00 N ATOM 177 CA THR A 13 5.508 6.422 -2.420 1.00 0.00 C ATOM 178 C THR A 13 5.774 7.943 -2.220 1.00 0.00 C ATOM 179 O THR A 13 5.106 8.781 -2.835 1.00 0.00 O ATOM 180 CB THR A 13 5.753 5.972 -3.894 1.00 0.00 C ATOM 181 OG1 THR A 13 5.354 4.618 -4.074 1.00 0.00 O ATOM 182 CG2 THR A 13 7.222 6.060 -4.342 1.00 0.00 C ATOM 0 H THR A 13 3.428 6.242 -2.762 1.00 0.00 H new ATOM 0 HA THR A 13 6.209 5.861 -1.802 1.00 0.00 H new ATOM 0 HB THR A 13 5.162 6.663 -4.495 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.396 4.583 -4.275 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.307 5.730 -5.377 1.00 0.00 H new ATOM 0 HG22 THR A 13 7.566 7.091 -4.260 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.835 5.421 -3.706 1.00 0.00 H new ATOM 190 N ALA A 14 6.754 8.276 -1.363 1.00 0.00 N ATOM 191 CA ALA A 14 7.133 9.679 -1.070 1.00 0.00 C ATOM 192 C ALA A 14 8.572 9.923 -1.574 1.00 0.00 C ATOM 193 O ALA A 14 9.572 9.918 -0.855 1.00 0.00 O ATOM 194 CB ALA A 14 6.950 9.939 0.438 1.00 0.00 C ATOM 195 OXT ALA A 14 8.611 10.136 -2.930 1.00 0.00 O ATOM 0 H ALA A 14 7.307 7.587 -0.853 1.00 0.00 H new ATOM 0 HA ALA A 14 6.493 10.390 -1.592 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.226 10.969 0.666 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.908 9.773 0.712 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.586 9.259 1.004 1.00 0.00 H new TER 202 ALA A 14