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 5.552 8.965 1.602 1.00 0.00 C HETATM 2 O ACE A 1 4.719 8.110 1.295 1.00 0.00 O HETATM 3 CH3 ACE A 1 5.393 10.402 1.118 1.00 0.00 C HETATM 0 H1 ACE A 1 5.320 11.069 1.977 1.00 0.00 H new HETATM 0 H2 ACE A 1 6.257 10.681 0.515 1.00 0.00 H new HETATM 0 H3 ACE A 1 4.488 10.485 0.516 1.00 0.00 H new ATOM 7 N ILE A 2 6.636 8.728 2.355 1.00 0.00 N ATOM 8 CA ILE A 2 6.960 7.382 2.918 1.00 0.00 C ATOM 9 C ILE A 2 6.810 7.509 4.462 1.00 0.00 C ATOM 10 O ILE A 2 7.567 8.240 5.110 1.00 0.00 O ATOM 11 CB ILE A 2 8.365 6.850 2.447 1.00 0.00 C ATOM 12 CG1 ILE A 2 8.576 6.768 0.901 1.00 0.00 C ATOM 13 CG2 ILE A 2 8.745 5.488 3.087 1.00 0.00 C ATOM 14 CD1 ILE A 2 7.594 5.893 0.101 1.00 0.00 C ATOM 0 H ILE A 2 7.316 9.449 2.597 1.00 0.00 H new ATOM 0 HA ILE A 2 6.275 6.621 2.544 1.00 0.00 H new ATOM 0 HB ILE A 2 9.037 7.627 2.812 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.530 7.780 0.500 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.585 6.398 0.717 1.00 0.00 H new ATOM 0 HG21 ILE A 2 9.723 5.175 2.723 1.00 0.00 H new ATOM 0 HG22 ILE A 2 8.778 5.592 4.172 1.00 0.00 H new ATOM 0 HG23 ILE A 2 8.001 4.739 2.817 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.856 5.926 -0.957 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.651 4.864 0.457 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.580 6.268 0.236 1.00 0.00 H new ATOM 26 N TRP A 3 5.847 6.762 5.034 1.00 0.00 N ATOM 27 CA TRP A 3 5.548 6.808 6.502 1.00 0.00 C ATOM 28 C TRP A 3 5.639 5.446 7.270 1.00 0.00 C ATOM 29 O TRP A 3 5.037 5.306 8.341 1.00 0.00 O ATOM 30 CB TRP A 3 4.134 7.447 6.676 1.00 0.00 C ATOM 31 CG TRP A 3 3.908 8.819 6.017 1.00 0.00 C ATOM 32 CD1 TRP A 3 4.632 9.990 6.302 1.00 0.00 C ATOM 33 CD2 TRP A 3 3.132 9.121 4.915 1.00 0.00 C ATOM 34 NE1 TRP A 3 4.276 11.049 5.447 1.00 0.00 N ATOM 35 CE2 TRP A 3 3.346 10.484 4.588 1.00 0.00 C ATOM 36 CE3 TRP A 3 2.335 8.298 4.081 1.00 0.00 C ATOM 37 CZ2 TRP A 3 2.725 11.044 3.448 1.00 0.00 C ATOM 38 CZ3 TRP A 3 1.737 8.871 2.958 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.918 10.227 2.654 1.00 0.00 C ATOM 0 H TRP A 3 5.255 6.115 4.513 1.00 0.00 H new ATOM 0 HA TRP A 3 6.336 7.405 6.961 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.395 6.752 6.276 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.934 7.545 7.743 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.373 10.067 7.084 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.622 12.009 5.457 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.194 7.252 4.309 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 2.872 12.084 3.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.124 8.259 2.312 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.424 10.647 1.790 1.00 0.00 H new ATOM 50 N GLY A 4 6.416 4.457 6.779 1.00 0.00 N ATOM 51 CA GLY A 4 6.545 3.128 7.430 1.00 0.00 C ATOM 52 C GLY A 4 5.307 2.250 7.157 1.00 0.00 C ATOM 53 O GLY A 4 4.338 2.304 7.920 1.00 0.00 O ATOM 0 H GLY A 4 6.969 4.552 5.927 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.439 2.625 7.062 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.672 3.258 8.505 1.00 0.00 H new HETATM 57 N SET A 5 5.351 1.450 6.078 1.00 0.00 N HETATM 58 CA SET A 5 4.208 0.583 5.667 1.00 0.00 C HETATM 59 CB SET A 5 4.700 -0.793 5.121 1.00 0.00 C HETATM 60 OG SET A 5 5.535 -0.855 4.213 1.00 0.00 O HETATM 61 NT SET A 5 3.878 1.878 3.435 1.00 0.00 N HETATM 62 C SET A 5 3.258 1.322 4.672 1.00 0.00 C HETATM 0 HA SET A 5 3.617 0.368 6.557 1.00 0.00 H new HETATM 0 H SET A 5 4.076 1.420 2.545 1.00 0.00 H new HETATM 0 H SET A 5 6.308 1.111 5.982 1.00 0.00 H new ATOM 68 N SER A 6 4.153 -1.888 5.683 1.00 0.00 N ATOM 69 CA SER A 6 4.482 -3.286 5.291 1.00 0.00 C ATOM 70 C SER A 6 3.157 -4.091 5.411 1.00 0.00 C ATOM 71 O SER A 6 2.566 -4.165 6.496 1.00 0.00 O ATOM 72 CB SER A 6 5.589 -3.886 6.191 1.00 0.00 C ATOM 73 OG SER A 6 6.833 -3.226 5.979 1.00 0.00 O ATOM 0 HA SER A 6 4.876 -3.323 4.275 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.300 -3.796 7.238 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.697 -4.950 5.980 1.00 0.00 H new ATOM 0 HG SER A 6 7.516 -3.621 6.560 1.00 0.00 H new ATOM 79 N GLY A 7 2.689 -4.699 4.302 1.00 0.00 N ATOM 80 CA GLY A 7 1.405 -5.452 4.287 1.00 0.00 C ATOM 81 C GLY A 7 0.292 -4.529 3.752 1.00 0.00 C ATOM 82 O GLY A 7 -0.102 -4.638 2.588 1.00 0.00 O ATOM 0 H GLY A 7 3.174 -4.687 3.405 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.495 -6.338 3.658 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.158 -5.797 5.291 1.00 0.00 H new ATOM 86 N LYS A 8 -0.200 -3.618 4.618 1.00 0.00 N ATOM 87 CA LYS A 8 -1.214 -2.599 4.252 1.00 0.00 C ATOM 88 C LYS A 8 -0.373 -1.381 3.753 1.00 0.00 C ATOM 89 O LYS A 8 0.025 -0.503 4.527 1.00 0.00 O ATOM 90 CB LYS A 8 -2.083 -2.311 5.502 1.00 0.00 C ATOM 91 CG LYS A 8 -3.262 -1.345 5.249 1.00 0.00 C ATOM 92 CD LYS A 8 -4.078 -1.016 6.514 1.00 0.00 C ATOM 93 CE LYS A 8 -3.389 -0.016 7.468 1.00 0.00 C ATOM 94 NZ LYS A 8 -4.250 0.285 8.630 1.00 0.00 N ATOM 0 H LYS A 8 0.094 -3.566 5.593 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.916 -2.895 3.473 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.476 -3.254 5.881 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.448 -1.893 6.283 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.876 -0.418 4.826 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.925 -1.784 4.504 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.044 -0.609 6.214 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.276 -1.941 7.056 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.440 -0.429 7.811 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.160 0.905 6.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.765 0.959 9.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.145 0.700 8.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.447 -0.592 9.152 1.00 0.00 H new ATOM 108 N LEU A 9 -0.099 -1.380 2.439 1.00 0.00 N ATOM 109 CA LEU A 9 0.747 -0.352 1.783 1.00 0.00 C ATOM 110 C LEU A 9 0.021 1.001 1.534 1.00 0.00 C ATOM 111 O LEU A 9 -0.789 1.139 0.613 1.00 0.00 O ATOM 112 CB LEU A 9 1.369 -0.922 0.472 1.00 0.00 C ATOM 113 CG LEU A 9 2.460 -2.029 0.608 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.792 -2.624 -0.774 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.756 -1.526 1.277 1.00 0.00 C ATOM 0 H LEU A 9 -0.454 -2.088 1.796 1.00 0.00 H new ATOM 0 HA LEU A 9 1.547 -0.116 2.484 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.559 -1.323 -0.137 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.803 -0.090 -0.083 1.00 0.00 H new ATOM 0 HG LEU A 9 2.039 -2.796 1.258 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.555 -3.395 -0.664 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.893 -3.062 -1.207 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.164 -1.836 -1.429 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.473 -2.344 1.341 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.181 -0.716 0.684 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.530 -1.162 2.279 1.00 0.00 H new ATOM 127 N ILE A 10 0.344 1.987 2.389 1.00 0.00 N ATOM 128 CA ILE A 10 -0.185 3.380 2.302 1.00 0.00 C ATOM 129 C ILE A 10 1.047 4.349 2.224 1.00 0.00 C ATOM 130 O ILE A 10 1.258 5.199 3.092 1.00 0.00 O ATOM 131 CB ILE A 10 -1.253 3.639 3.430 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.025 4.981 3.276 1.00 0.00 C ATOM 133 CG2 ILE A 10 -0.718 3.516 4.881 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.909 5.086 2.025 1.00 0.00 C ATOM 0 H ILE A 10 0.985 1.849 3.171 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.761 3.569 1.396 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.952 2.818 3.271 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.651 5.125 4.157 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.303 5.798 3.261 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.527 3.712 5.585 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.332 2.509 5.042 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.081 4.240 5.037 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.404 6.057 2.010 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.292 4.979 1.133 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.660 4.296 2.043 1.00 0.00 H new ATOM 146 N GLU A 11 1.848 4.214 1.147 1.00 0.00 N ATOM 147 CA GLU A 11 3.081 5.020 0.908 1.00 0.00 C ATOM 148 C GLU A 11 2.914 5.965 -0.334 1.00 0.00 C ATOM 149 O GLU A 11 3.748 5.969 -1.244 1.00 0.00 O ATOM 150 CB GLU A 11 4.255 3.987 0.799 1.00 0.00 C ATOM 151 CG GLU A 11 5.025 3.634 2.098 1.00 0.00 C ATOM 152 CD GLU A 11 4.223 3.177 3.332 1.00 0.00 C ATOM 153 OE1 GLU A 11 3.955 4.015 4.199 1.00 0.00 O ATOM 0 H GLU A 11 1.662 3.538 0.406 1.00 0.00 H new ATOM 0 HA GLU A 11 3.294 5.713 1.722 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.851 3.062 0.386 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.975 4.372 0.076 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.737 2.845 1.856 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.605 4.510 2.387 1.00 0.00 H new ATOM 160 N THR A 12 1.843 6.791 -0.361 1.00 0.00 N ATOM 161 CA THR A 12 1.555 7.742 -1.474 1.00 0.00 C ATOM 162 C THR A 12 0.832 8.975 -0.850 1.00 0.00 C ATOM 163 O THR A 12 1.467 10.022 -0.696 1.00 0.00 O ATOM 164 CB THR A 12 0.814 7.069 -2.679 1.00 0.00 C ATOM 165 OG1 THR A 12 1.544 5.946 -3.163 1.00 0.00 O ATOM 166 CG2 THR A 12 0.600 8.005 -3.881 1.00 0.00 C ATOM 0 H THR A 12 1.150 6.821 0.386 1.00 0.00 H new ATOM 0 HA THR A 12 2.478 8.085 -1.942 1.00 0.00 H new ATOM 0 HB THR A 12 -0.157 6.783 -2.275 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.062 5.541 -3.914 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.081 7.466 -4.674 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.001 8.862 -3.573 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.566 8.351 -4.249 1.00 0.00 H new ATOM 174 N THR A 13 -0.471 8.860 -0.501 1.00 0.00 N ATOM 175 CA THR A 13 -1.260 9.964 0.110 1.00 0.00 C ATOM 176 C THR A 13 -2.109 9.317 1.246 1.00 0.00 C ATOM 177 O THR A 13 -3.078 8.598 0.974 1.00 0.00 O ATOM 178 CB THR A 13 -2.120 10.703 -0.964 1.00 0.00 C ATOM 179 OG1 THR A 13 -1.282 11.224 -1.991 1.00 0.00 O ATOM 180 CG2 THR A 13 -2.930 11.891 -0.414 1.00 0.00 C ATOM 0 H THR A 13 -1.007 8.002 -0.633 1.00 0.00 H new ATOM 0 HA THR A 13 -0.619 10.740 0.529 1.00 0.00 H new ATOM 0 HB THR A 13 -2.816 9.949 -1.332 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.831 11.684 -2.660 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.499 12.349 -1.223 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.615 11.538 0.357 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.250 12.628 0.014 1.00 0.00 H new ATOM 188 N ALA A 14 -1.740 9.584 2.513 1.00 0.00 N ATOM 189 CA ALA A 14 -2.452 9.042 3.697 1.00 0.00 C ATOM 190 C ALA A 14 -3.509 10.052 4.197 1.00 0.00 C ATOM 191 O ALA A 14 -3.238 11.139 4.710 1.00 0.00 O ATOM 192 CB ALA A 14 -1.424 8.702 4.792 1.00 0.00 C ATOM 193 OXT ALA A 14 -4.787 9.603 3.997 1.00 0.00 O ATOM 0 H ALA A 14 -0.945 10.178 2.749 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.982 8.129 3.426 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.941 8.303 5.665 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.723 7.958 4.414 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.880 9.604 5.073 1.00 0.00 H new TER 200 ALA A 14