USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, 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 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 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 44:sc= 0.00382 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.782 5.001 8.018 1.00 0.00 C HETATM 2 O ACE A 1 0.446 5.121 8.025 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.569 5.005 9.324 1.00 0.00 C HETATM 0 H1 ACE A 1 -2.280 5.831 9.318 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.108 4.063 9.427 1.00 0.00 H new HETATM 0 H3 ACE A 1 -0.882 5.124 10.162 1.00 0.00 H new ATOM 7 N ILE A 2 -1.514 4.878 6.901 1.00 0.00 N ATOM 8 CA ILE A 2 -0.919 4.848 5.536 1.00 0.00 C ATOM 9 C ILE A 2 -0.609 6.293 5.034 1.00 0.00 C ATOM 10 O ILE A 2 -1.532 7.082 4.806 1.00 0.00 O ATOM 11 CB ILE A 2 -1.756 3.976 4.522 1.00 0.00 C ATOM 12 CG1 ILE A 2 -3.211 4.454 4.210 1.00 0.00 C ATOM 13 CG2 ILE A 2 -1.754 2.476 4.915 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.358 5.245 2.899 1.00 0.00 C ATOM 0 H ILE A 2 -2.531 4.796 6.907 1.00 0.00 H new ATOM 0 HA ILE A 2 0.039 4.333 5.599 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.219 4.122 3.585 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.865 3.583 4.168 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.560 5.075 5.035 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.341 1.910 4.192 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.730 2.103 4.922 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.190 2.359 5.907 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.400 5.536 2.764 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.735 6.138 2.941 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.044 4.622 2.061 1.00 0.00 H new ATOM 26 N TRP A 3 0.685 6.654 4.887 1.00 0.00 N ATOM 27 CA TRP A 3 1.092 8.006 4.388 1.00 0.00 C ATOM 28 C TRP A 3 0.955 8.269 2.852 1.00 0.00 C ATOM 29 O TRP A 3 0.800 9.426 2.448 1.00 0.00 O ATOM 30 CB TRP A 3 2.469 8.437 4.971 1.00 0.00 C ATOM 31 CG TRP A 3 3.711 7.612 4.594 1.00 0.00 C ATOM 32 CD1 TRP A 3 4.315 6.631 5.408 1.00 0.00 C ATOM 33 CD2 TRP A 3 4.522 7.714 3.474 1.00 0.00 C ATOM 34 NE1 TRP A 3 5.473 6.095 4.814 1.00 0.00 N ATOM 35 CE2 TRP A 3 5.588 6.789 3.621 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.465 8.567 2.341 1.00 0.00 C ATOM 37 CZ2 TRP A 3 6.606 6.718 2.643 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.473 8.467 1.381 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.530 7.562 1.532 1.00 0.00 C ATOM 0 H TRP A 3 1.469 6.038 5.103 1.00 0.00 H new ATOM 0 HA TRP A 3 0.327 8.672 4.787 1.00 0.00 H new ATOM 0 HB2 TRP A 3 2.650 9.468 4.668 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.385 8.434 6.058 1.00 0.00 H new ATOM 0 HD1 TRP A 3 3.934 6.327 6.372 1.00 0.00 H new ATOM 0 HE1 TRP A 3 6.085 5.365 5.178 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.660 9.277 2.224 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.427 6.025 2.752 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.437 9.099 0.506 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.300 7.515 0.777 1.00 0.00 H new ATOM 50 N GLY A 4 1.029 7.224 2.018 1.00 0.00 N ATOM 51 CA GLY A 4 0.895 7.349 0.546 1.00 0.00 C ATOM 52 C GLY A 4 0.739 6.045 -0.276 1.00 0.00 C ATOM 53 O GLY A 4 1.131 6.045 -1.446 1.00 0.00 O ATOM 0 H GLY A 4 1.183 6.267 2.335 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.031 7.981 0.340 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.772 7.878 0.173 1.00 0.00 H new ATOM 57 N ASP A 5 0.167 4.963 0.292 1.00 0.00 N ATOM 58 CA ASP A 5 -0.040 3.666 -0.415 1.00 0.00 C ATOM 59 C ASP A 5 -1.282 3.000 0.244 1.00 0.00 C ATOM 60 O ASP A 5 -1.231 2.591 1.409 1.00 0.00 O ATOM 61 CB ASP A 5 1.196 2.722 -0.344 1.00 0.00 C ATOM 62 CG ASP A 5 2.386 3.122 -1.237 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.310 2.940 -2.454 1.00 0.00 O ATOM 0 H ASP A 5 -0.168 4.956 1.256 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.191 3.852 -1.478 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.539 2.677 0.690 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.880 1.716 -0.619 1.00 0.00 H new ATOM 68 N SER A 6 -2.389 2.877 -0.515 1.00 0.00 N ATOM 69 CA SER A 6 -3.661 2.287 -0.031 1.00 0.00 C ATOM 70 C SER A 6 -3.650 0.731 -0.075 1.00 0.00 C ATOM 71 O SER A 6 -4.083 0.099 -1.044 1.00 0.00 O ATOM 72 CB SER A 6 -4.843 2.899 -0.822 1.00 0.00 C ATOM 73 OG SER A 6 -4.964 4.297 -0.577 1.00 0.00 O ATOM 0 H SER A 6 -2.430 3.185 -1.487 1.00 0.00 H new ATOM 0 HA SER A 6 -3.784 2.538 1.022 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.697 2.726 -1.888 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.769 2.397 -0.541 1.00 0.00 H new ATOM 0 HG SER A 6 -5.717 4.655 -1.091 1.00 0.00 H new ATOM 79 N GLY A 7 -3.142 0.149 1.018 1.00 0.00 N ATOM 80 CA GLY A 7 -3.032 -1.316 1.192 1.00 0.00 C ATOM 81 C GLY A 7 -1.672 -1.654 1.821 1.00 0.00 C ATOM 82 O GLY A 7 -1.506 -1.533 3.038 1.00 0.00 O ATOM 0 H GLY A 7 -2.792 0.679 1.816 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.839 -1.680 1.828 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.134 -1.816 0.229 1.00 0.00 H new ATOM 86 N LYS A 8 -0.703 -2.068 0.984 1.00 0.00 N ATOM 87 CA LYS A 8 0.667 -2.411 1.434 1.00 0.00 C ATOM 88 C LYS A 8 1.522 -1.114 1.473 1.00 0.00 C ATOM 89 O LYS A 8 1.761 -0.495 0.429 1.00 0.00 O ATOM 90 CB LYS A 8 1.318 -3.469 0.502 1.00 0.00 C ATOM 91 CG LYS A 8 0.704 -4.889 0.579 1.00 0.00 C ATOM 92 CD LYS A 8 1.338 -5.920 -0.380 1.00 0.00 C ATOM 93 CE LYS A 8 2.774 -6.343 -0.013 1.00 0.00 C ATOM 94 NZ LYS A 8 3.278 -7.371 -0.946 1.00 0.00 N ATOM 0 H LYS A 8 -0.843 -2.175 -0.021 1.00 0.00 H new ATOM 0 HA LYS A 8 0.616 -2.848 2.431 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.246 -3.116 -0.527 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.379 -3.537 0.742 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.800 -5.257 1.601 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.362 -4.821 0.364 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.707 -6.809 -0.405 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.343 -5.504 -1.387 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.430 -5.473 -0.036 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.794 -6.730 1.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.246 -7.639 -0.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.663 -8.209 -0.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.280 -6.990 -1.914 1.00 0.00 H new ATOM 108 N LEU A 9 1.988 -0.717 2.674 1.00 0.00 N ATOM 109 CA LEU A 9 2.813 0.511 2.849 1.00 0.00 C ATOM 110 C LEU A 9 4.320 0.212 2.592 1.00 0.00 C ATOM 111 O LEU A 9 5.115 0.027 3.519 1.00 0.00 O ATOM 112 CB LEU A 9 2.492 1.135 4.238 1.00 0.00 C ATOM 113 CG LEU A 9 3.062 2.556 4.516 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.467 3.641 3.592 1.00 0.00 C ATOM 115 CD2 LEU A 9 2.838 2.937 5.992 1.00 0.00 C ATOM 0 H LEU A 9 1.811 -1.224 3.541 1.00 0.00 H new ATOM 0 HA LEU A 9 2.559 1.264 2.103 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.409 1.175 4.350 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.867 0.461 5.008 1.00 0.00 H new ATOM 0 HG LEU A 9 4.130 2.512 4.301 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.906 4.608 3.837 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.688 3.395 2.553 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.387 3.686 3.733 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.241 3.933 6.176 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.770 2.931 6.211 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.344 2.217 6.635 1.00 0.00 H new ATOM 127 N ILE A 10 4.678 0.170 1.297 1.00 0.00 N ATOM 128 CA ILE A 10 6.067 -0.106 0.822 1.00 0.00 C ATOM 129 C ILE A 10 6.603 1.016 -0.135 1.00 0.00 C ATOM 130 O ILE A 10 7.238 0.727 -1.154 1.00 0.00 O ATOM 131 CB ILE A 10 6.182 -1.578 0.260 1.00 0.00 C ATOM 132 CG1 ILE A 10 5.152 -2.047 -0.820 1.00 0.00 C ATOM 133 CG2 ILE A 10 6.204 -2.617 1.409 1.00 0.00 C ATOM 134 CD1 ILE A 10 5.242 -1.362 -2.193 1.00 0.00 C ATOM 0 H ILE A 10 4.016 0.326 0.537 1.00 0.00 H new ATOM 0 HA ILE A 10 6.745 -0.064 1.674 1.00 0.00 H new ATOM 0 HB ILE A 10 7.129 -1.527 -0.277 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.274 -3.120 -0.965 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.148 -1.891 -0.425 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.284 -3.620 0.991 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.059 -2.425 2.057 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.284 -2.538 1.989 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.478 -1.771 -2.854 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.084 -0.290 -2.076 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.228 -1.539 -2.624 1.00 0.00 H new HETATM 146 N DAB A 11 6.415 2.306 0.223 1.00 0.00 N HETATM 147 CA DAB A 11 6.883 3.456 -0.603 1.00 0.00 C HETATM 148 C DAB A 11 8.287 3.927 -0.089 1.00 0.00 C HETATM 149 O DAB A 11 8.394 4.993 0.527 1.00 0.00 O HETATM 150 CB DAB A 11 5.818 4.595 -0.617 1.00 0.00 C HETATM 151 CG DAB A 11 4.527 4.331 -1.427 1.00 0.00 C HETATM 152 ND DAB A 11 3.453 3.683 -0.643 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.156 5.277 -1.821 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.769 3.702 -2.284 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.606 3.454 0.339 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.535 4.808 0.414 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.289 5.496 -1.011 1.00 0.00 H new HETATM 0 HA DAB A 11 7.003 3.147 -1.641 1.00 0.00 H new ATOM 160 N THR A 12 9.377 3.155 -0.335 1.00 0.00 N ATOM 161 CA THR A 12 10.751 3.524 0.113 1.00 0.00 C ATOM 162 C THR A 12 11.361 4.558 -0.883 1.00 0.00 C ATOM 163 O THR A 12 11.855 4.197 -1.957 1.00 0.00 O ATOM 164 CB THR A 12 11.691 2.297 0.348 1.00 0.00 C ATOM 165 OG1 THR A 12 11.630 1.377 -0.738 1.00 0.00 O ATOM 166 CG2 THR A 12 11.447 1.528 1.662 1.00 0.00 C ATOM 0 H THR A 12 9.333 2.271 -0.842 1.00 0.00 H new ATOM 0 HA THR A 12 10.662 3.985 1.097 1.00 0.00 H new ATOM 0 HB THR A 12 12.683 2.742 0.423 1.00 0.00 H new ATOM 0 HG1 THR A 12 11.657 1.869 -1.585 1.00 0.00 H new ATOM 0 HG21 THR A 12 12.148 0.696 1.732 1.00 0.00 H new ATOM 0 HG22 THR A 12 11.594 2.199 2.509 1.00 0.00 H new ATOM 0 HG23 THR A 12 10.427 1.145 1.675 1.00 0.00 H new ATOM 174 N THR A 13 11.298 5.846 -0.500 1.00 0.00 N ATOM 175 CA THR A 13 11.806 6.981 -1.319 1.00 0.00 C ATOM 176 C THR A 13 12.830 7.806 -0.483 1.00 0.00 C ATOM 177 O THR A 13 14.034 7.698 -0.738 1.00 0.00 O ATOM 178 CB THR A 13 10.633 7.816 -1.929 1.00 0.00 C ATOM 179 OG1 THR A 13 9.691 8.212 -0.935 1.00 0.00 O ATOM 180 CG2 THR A 13 9.862 7.103 -3.053 1.00 0.00 C ATOM 0 H THR A 13 10.893 6.139 0.389 1.00 0.00 H new ATOM 0 HA THR A 13 12.347 6.606 -2.187 1.00 0.00 H new ATOM 0 HB THR A 13 11.130 8.685 -2.360 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.974 8.733 -1.353 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.067 7.753 -3.418 1.00 0.00 H new ATOM 0 HG22 THR A 13 10.544 6.869 -3.871 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.428 6.180 -2.668 1.00 0.00 H new ATOM 188 N ALA A 14 12.380 8.603 0.511 1.00 0.00 N ATOM 189 CA ALA A 14 13.276 9.424 1.361 1.00 0.00 C ATOM 190 C ALA A 14 13.756 8.611 2.587 1.00 0.00 C ATOM 191 O ALA A 14 13.192 8.605 3.682 1.00 0.00 O ATOM 192 CB ALA A 14 12.532 10.716 1.747 1.00 0.00 C ATOM 193 OXT ALA A 14 14.879 7.875 2.304 1.00 0.00 O ATOM 0 H ALA A 14 11.392 8.696 0.747 1.00 0.00 H new ATOM 0 HA ALA A 14 14.178 9.703 0.816 1.00 0.00 H new ATOM 0 HB1 ALA A 14 13.176 11.333 2.373 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.267 11.267 0.844 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.625 10.463 2.297 1.00 0.00 H new TER 200 ALA A 14