USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 hydrogens (8 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 SET HG : A 5 SET OG : A 5 SET CB :(short bond) USER MOD NoAdj-H: A 5 SET HB3 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HB2 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HA : A 5 SET CA : A 5 SET N :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET NT : A 11 GLU CD :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET N : A 4 GLY 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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 5.523 10.609 5.309 1.00 0.00 C HETATM 2 O ACE A 1 6.423 10.836 6.121 1.00 0.00 O HETATM 3 CH3 ACE A 1 5.115 11.670 4.290 1.00 0.00 C HETATM 0 H1 ACE A 1 5.263 11.282 3.282 1.00 0.00 H new HETATM 0 H2 ACE A 1 4.065 11.925 4.431 1.00 0.00 H new HETATM 0 H3 ACE A 1 5.726 12.562 4.429 1.00 0.00 H new ATOM 7 N ILE A 2 4.835 9.463 5.241 1.00 0.00 N ATOM 8 CA ILE A 2 5.080 8.296 6.139 1.00 0.00 C ATOM 9 C ILE A 2 5.681 7.190 5.226 1.00 0.00 C ATOM 10 O ILE A 2 4.997 6.705 4.320 1.00 0.00 O ATOM 11 CB ILE A 2 3.850 7.890 7.050 1.00 0.00 C ATOM 12 CG1 ILE A 2 2.714 6.970 6.492 1.00 0.00 C ATOM 13 CG2 ILE A 2 3.231 9.094 7.804 1.00 0.00 C ATOM 14 CD1 ILE A 2 3.008 5.459 6.543 1.00 0.00 C ATOM 0 H ILE A 2 4.088 9.305 4.565 1.00 0.00 H new ATOM 0 HA ILE A 2 5.793 8.535 6.928 1.00 0.00 H new ATOM 0 HB ILE A 2 4.378 7.216 7.724 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.801 7.165 7.055 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.517 7.251 5.457 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.393 8.751 8.411 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.985 9.546 8.449 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.879 9.833 7.084 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.160 4.909 6.134 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.899 5.242 5.955 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.173 5.155 7.577 1.00 0.00 H new ATOM 26 N TRP A 3 6.955 6.804 5.447 1.00 0.00 N ATOM 27 CA TRP A 3 7.641 5.773 4.599 1.00 0.00 C ATOM 28 C TRP A 3 7.922 4.379 5.255 1.00 0.00 C ATOM 29 O TRP A 3 8.629 3.562 4.657 1.00 0.00 O ATOM 30 CB TRP A 3 8.907 6.427 3.964 1.00 0.00 C ATOM 31 CG TRP A 3 8.635 7.700 3.131 1.00 0.00 C ATOM 32 CD1 TRP A 3 7.753 7.782 2.034 1.00 0.00 C ATOM 33 CD2 TRP A 3 8.965 9.009 3.436 1.00 0.00 C ATOM 34 NE1 TRP A 3 7.558 9.109 1.612 1.00 0.00 N ATOM 35 CE2 TRP A 3 8.310 9.856 2.505 1.00 0.00 C ATOM 36 CE3 TRP A 3 9.687 9.564 4.525 1.00 0.00 C ATOM 37 CZ2 TRP A 3 8.391 11.262 2.645 1.00 0.00 C ATOM 38 CZ3 TRP A 3 9.760 10.954 4.635 1.00 0.00 C ATOM 39 CH2 TRP A 3 9.124 11.789 3.709 1.00 0.00 C ATOM 0 H TRP A 3 7.536 7.180 6.196 1.00 0.00 H new ATOM 0 HA TRP A 3 6.927 5.484 3.828 1.00 0.00 H new ATOM 0 HB2 TRP A 3 9.608 6.675 4.761 1.00 0.00 H new ATOM 0 HB3 TRP A 3 9.397 5.691 3.326 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.283 6.926 1.572 1.00 0.00 H new ATOM 0 HE1 TRP A 3 6.994 9.444 0.831 1.00 0.00 H new ATOM 0 HE3 TRP A 3 10.169 8.926 5.251 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.895 11.915 1.942 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 10.317 11.393 5.449 1.00 0.00 H new ATOM 0 HH2 TRP A 3 9.202 12.860 3.820 1.00 0.00 H new ATOM 50 N GLY A 4 7.345 4.083 6.435 1.00 0.00 N ATOM 51 CA GLY A 4 7.499 2.787 7.130 1.00 0.00 C ATOM 52 C GLY A 4 6.143 2.058 7.143 1.00 0.00 C ATOM 53 O GLY A 4 5.372 2.207 8.095 1.00 0.00 O ATOM 0 H GLY A 4 6.752 4.742 6.939 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.249 2.177 6.626 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.850 2.946 8.150 1.00 0.00 H new HETATM 57 N SET A 5 5.865 1.278 6.082 1.00 0.00 N HETATM 58 CA SET A 5 4.581 0.536 5.928 1.00 0.00 C HETATM 59 CB SET A 5 4.824 -0.851 5.254 1.00 0.00 C HETATM 60 OG SET A 5 5.445 -0.932 4.189 1.00 0.00 O HETATM 61 NT SET A 5 3.705 1.791 3.788 1.00 0.00 N HETATM 62 C SET A 5 3.493 1.398 5.209 1.00 0.00 C HETATM 0 HA SET A 5 4.177 0.334 6.920 1.00 0.00 H new HETATM 0 H SET A 5 3.637 1.296 2.899 1.00 0.00 H new HETATM 0 H SET A 5 6.738 0.859 5.761 1.00 0.00 H new ATOM 68 N SER A 6 4.322 -1.932 5.884 1.00 0.00 N ATOM 69 CA SER A 6 4.460 -3.326 5.378 1.00 0.00 C ATOM 70 C SER A 6 3.077 -4.032 5.492 1.00 0.00 C ATOM 71 O SER A 6 2.432 -3.992 6.548 1.00 0.00 O ATOM 72 CB SER A 6 5.555 -4.058 6.189 1.00 0.00 C ATOM 73 OG SER A 6 5.783 -5.366 5.672 1.00 0.00 O ATOM 0 HA SER A 6 4.765 -3.336 4.332 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.481 -3.484 6.158 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.256 -4.123 7.235 1.00 0.00 H new ATOM 0 HG SER A 6 6.480 -5.809 6.199 1.00 0.00 H new ATOM 79 N GLY A 7 2.632 -4.700 4.409 1.00 0.00 N ATOM 80 CA GLY A 7 1.313 -5.388 4.380 1.00 0.00 C ATOM 81 C GLY A 7 0.250 -4.469 3.747 1.00 0.00 C ATOM 82 O GLY A 7 -0.107 -4.642 2.579 1.00 0.00 O ATOM 0 H GLY A 7 3.161 -4.781 3.541 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.390 -6.314 3.811 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.014 -5.660 5.392 1.00 0.00 H new ATOM 86 N LYS A 8 -0.245 -3.498 4.539 1.00 0.00 N ATOM 87 CA LYS A 8 -1.225 -2.484 4.080 1.00 0.00 C ATOM 88 C LYS A 8 -0.351 -1.303 3.561 1.00 0.00 C ATOM 89 O LYS A 8 0.076 -0.428 4.322 1.00 0.00 O ATOM 90 CB LYS A 8 -2.155 -2.127 5.269 1.00 0.00 C ATOM 91 CG LYS A 8 -3.302 -1.154 4.912 1.00 0.00 C ATOM 92 CD LYS A 8 -4.134 -0.686 6.124 1.00 0.00 C ATOM 93 CE LYS A 8 -5.044 -1.771 6.732 1.00 0.00 C ATOM 94 NZ LYS A 8 -5.849 -1.225 7.844 1.00 0.00 N ATOM 0 H LYS A 8 0.022 -3.391 5.518 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.893 -2.811 3.283 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.585 -3.046 5.667 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.555 -1.686 6.064 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.881 -0.280 4.415 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.965 -1.639 4.196 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.455 -0.324 6.896 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.751 0.160 5.820 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.704 -2.170 5.962 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.436 -2.601 7.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.453 -1.975 8.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.216 -0.866 8.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.445 -0.449 7.492 1.00 0.00 H new ATOM 108 N LEU A 9 -0.082 -1.327 2.245 1.00 0.00 N ATOM 109 CA LEU A 9 0.778 -0.318 1.574 1.00 0.00 C ATOM 110 C LEU A 9 0.024 1.009 1.259 1.00 0.00 C ATOM 111 O LEU A 9 -0.613 1.172 0.215 1.00 0.00 O ATOM 112 CB LEU A 9 1.455 -0.934 0.312 1.00 0.00 C ATOM 113 CG LEU A 9 2.535 -2.037 0.534 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.943 -2.663 -0.812 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.791 -1.518 1.265 1.00 0.00 C ATOM 0 H LEU A 9 -0.449 -2.039 1.613 1.00 0.00 H new ATOM 0 HA LEU A 9 1.565 -0.039 2.275 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.671 -1.354 -0.318 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.915 -0.122 -0.251 1.00 0.00 H new ATOM 0 HG LEU A 9 2.078 -2.790 1.176 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.697 -3.431 -0.642 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.069 -3.111 -1.285 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.352 -1.891 -1.463 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.503 -2.334 1.388 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.250 -0.721 0.679 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.508 -1.132 2.244 1.00 0.00 H new ATOM 127 N ILE A 10 0.128 1.946 2.213 1.00 0.00 N ATOM 128 CA ILE A 10 -0.468 3.304 2.134 1.00 0.00 C ATOM 129 C ILE A 10 0.638 4.235 2.726 1.00 0.00 C ATOM 130 O ILE A 10 0.573 4.649 3.888 1.00 0.00 O ATOM 131 CB ILE A 10 -1.904 3.360 2.780 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.593 4.750 2.676 1.00 0.00 C ATOM 133 CG2 ILE A 10 -2.001 2.862 4.246 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.880 5.222 1.244 1.00 0.00 C ATOM 0 H ILE A 10 0.638 1.786 3.082 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.705 3.643 1.125 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.443 2.646 2.158 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.533 4.716 3.227 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.962 5.490 3.168 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.032 2.944 4.591 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.683 1.821 4.298 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.357 3.471 4.880 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.361 6.200 1.273 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.944 5.294 0.690 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.539 4.508 0.751 1.00 0.00 H new ATOM 146 N GLU A 11 1.659 4.563 1.903 1.00 0.00 N ATOM 147 CA GLU A 11 2.812 5.397 2.338 1.00 0.00 C ATOM 148 C GLU A 11 2.602 6.928 2.079 1.00 0.00 C ATOM 149 O GLU A 11 3.352 7.548 1.316 1.00 0.00 O ATOM 150 CB GLU A 11 4.112 4.821 1.688 1.00 0.00 C ATOM 151 CG GLU A 11 4.502 3.337 1.957 1.00 0.00 C ATOM 152 CD GLU A 11 4.425 2.886 3.439 1.00 0.00 C ATOM 153 OE1 GLU A 11 5.020 3.569 4.274 1.00 0.00 O ATOM 0 H GLU A 11 1.712 4.264 0.929 1.00 0.00 H new ATOM 0 HA GLU A 11 2.908 5.337 3.422 1.00 0.00 H new ATOM 0 HB2 GLU A 11 4.023 4.947 0.609 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.945 5.444 2.014 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.850 2.695 1.365 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.519 3.176 1.598 1.00 0.00 H new ATOM 160 N THR A 12 1.589 7.546 2.731 1.00 0.00 N ATOM 161 CA THR A 12 1.283 8.997 2.583 1.00 0.00 C ATOM 162 C THR A 12 0.939 9.563 3.996 1.00 0.00 C ATOM 163 O THR A 12 1.791 10.232 4.588 1.00 0.00 O ATOM 164 CB THR A 12 0.224 9.258 1.460 1.00 0.00 C ATOM 165 OG1 THR A 12 0.631 8.662 0.232 1.00 0.00 O ATOM 166 CG2 THR A 12 -0.016 10.748 1.164 1.00 0.00 C ATOM 0 H THR A 12 0.962 7.060 3.372 1.00 0.00 H new ATOM 0 HA THR A 12 2.149 9.553 2.223 1.00 0.00 H new ATOM 0 HB THR A 12 -0.697 8.820 1.845 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.045 8.836 -0.456 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.762 10.847 0.375 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.373 11.245 2.066 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.917 11.210 0.841 1.00 0.00 H new ATOM 174 N THR A 13 -0.273 9.302 4.533 1.00 0.00 N ATOM 175 CA THR A 13 -0.711 9.794 5.876 1.00 0.00 C ATOM 176 C THR A 13 -0.865 8.650 6.930 1.00 0.00 C ATOM 177 O THR A 13 -0.304 8.770 8.023 1.00 0.00 O ATOM 178 CB THR A 13 -2.002 10.667 5.786 1.00 0.00 C ATOM 179 OG1 THR A 13 -3.059 9.969 5.130 1.00 0.00 O ATOM 180 CG2 THR A 13 -1.813 12.026 5.092 1.00 0.00 C ATOM 0 H THR A 13 -0.981 8.745 4.055 1.00 0.00 H new ATOM 0 HA THR A 13 0.096 10.433 6.234 1.00 0.00 H new ATOM 0 HB THR A 13 -2.257 10.868 6.827 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.854 10.541 5.091 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.762 12.562 5.076 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.074 12.613 5.637 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.469 11.868 4.070 1.00 0.00 H new ATOM 188 N ALA A 14 -1.612 7.563 6.630 1.00 0.00 N ATOM 189 CA ALA A 14 -1.834 6.440 7.576 1.00 0.00 C ATOM 190 C ALA A 14 -0.604 5.509 7.712 1.00 0.00 C ATOM 191 O ALA A 14 -0.356 4.570 6.954 1.00 0.00 O ATOM 192 CB ALA A 14 -3.094 5.679 7.123 1.00 0.00 C ATOM 193 OXT ALA A 14 0.185 5.854 8.780 1.00 0.00 O ATOM 0 H ALA A 14 -2.077 7.438 5.731 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.983 6.843 8.578 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.280 4.847 7.802 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.950 6.354 7.133 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.945 5.297 6.113 1.00 0.00 H new TER 200 ALA A 14