USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, 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 NoAdj-H: A 5 SET H : A 5 SET NT : A 5 SET C :(H bumps) USER MOD Single : A 6 SER OG : rot 22:sc= 0.106 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -91:sc= 0.184 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 5.861 10.043 1.463 1.00 0.00 C HETATM 2 O ACE A 1 7.046 10.154 1.148 1.00 0.00 O HETATM 3 CH3 ACE A 1 4.905 11.216 1.271 1.00 0.00 C HETATM 0 H1 ACE A 1 4.101 10.924 0.595 1.00 0.00 H new HETATM 0 H2 ACE A 1 4.483 11.503 2.234 1.00 0.00 H new HETATM 0 H3 ACE A 1 5.447 12.061 0.846 1.00 0.00 H new ATOM 7 N ILE A 2 5.319 8.936 1.985 1.00 0.00 N ATOM 8 CA ILE A 2 6.092 7.682 2.247 1.00 0.00 C ATOM 9 C ILE A 2 5.369 6.524 1.496 1.00 0.00 C ATOM 10 O ILE A 2 4.139 6.390 1.529 1.00 0.00 O ATOM 11 CB ILE A 2 6.294 7.416 3.788 1.00 0.00 C ATOM 12 CG1 ILE A 2 6.991 8.562 4.582 1.00 0.00 C ATOM 13 CG2 ILE A 2 6.994 6.070 4.116 1.00 0.00 C ATOM 14 CD1 ILE A 2 8.438 8.920 4.194 1.00 0.00 C ATOM 0 H ILE A 2 4.334 8.868 2.243 1.00 0.00 H new ATOM 0 HA ILE A 2 7.109 7.770 1.865 1.00 0.00 H new ATOM 0 HB ILE A 2 5.261 7.367 4.132 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.383 9.461 4.478 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.983 8.292 5.638 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.094 5.966 5.196 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.398 5.245 3.725 1.00 0.00 H new ATOM 0 HG23 ILE A 2 7.982 6.053 3.657 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.794 9.732 4.828 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.077 8.047 4.329 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.468 9.234 3.151 1.00 0.00 H new ATOM 26 N TRP A 3 6.169 5.668 0.835 1.00 0.00 N ATOM 27 CA TRP A 3 5.645 4.515 0.043 1.00 0.00 C ATOM 28 C TRP A 3 6.355 3.198 0.486 1.00 0.00 C ATOM 29 O TRP A 3 7.045 2.531 -0.293 1.00 0.00 O ATOM 30 CB TRP A 3 5.771 4.811 -1.484 1.00 0.00 C ATOM 31 CG TRP A 3 5.243 6.179 -1.963 1.00 0.00 C ATOM 32 CD1 TRP A 3 3.895 6.563 -2.058 1.00 0.00 C ATOM 33 CD2 TRP A 3 5.970 7.346 -2.118 1.00 0.00 C ATOM 34 NE1 TRP A 3 3.758 7.932 -2.351 1.00 0.00 N ATOM 35 CE2 TRP A 3 5.059 8.405 -2.358 1.00 0.00 C ATOM 36 CE3 TRP A 3 7.343 7.618 -1.895 1.00 0.00 C ATOM 37 CZ2 TRP A 3 5.523 9.741 -2.413 1.00 0.00 C ATOM 38 CZ3 TRP A 3 7.782 8.941 -1.974 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.886 9.986 -2.235 1.00 0.00 C ATOM 0 H TRP A 3 7.186 5.745 0.827 1.00 0.00 H new ATOM 0 HA TRP A 3 4.582 4.374 0.240 1.00 0.00 H new ATOM 0 HB2 TRP A 3 6.822 4.734 -1.761 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.240 4.030 -2.028 1.00 0.00 H new ATOM 0 HD1 TRP A 3 3.063 5.888 -1.922 1.00 0.00 H new ATOM 0 HE1 TRP A 3 2.899 8.455 -2.519 1.00 0.00 H new ATOM 0 HE3 TRP A 3 8.034 6.820 -1.669 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 4.836 10.555 -2.589 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.829 9.162 -1.832 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.256 10.999 -2.300 1.00 0.00 H new ATOM 50 N GLY A 4 6.148 2.826 1.759 1.00 0.00 N ATOM 51 CA GLY A 4 6.745 1.622 2.355 1.00 0.00 C ATOM 52 C GLY A 4 6.222 1.393 3.783 1.00 0.00 C ATOM 53 O GLY A 4 6.806 1.893 4.746 1.00 0.00 O ATOM 0 H GLY A 4 5.560 3.353 2.405 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.515 0.754 1.737 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.830 1.722 2.374 1.00 0.00 H new HETATM 57 N SET A 5 5.116 0.640 3.893 1.00 0.00 N HETATM 58 CA SET A 5 4.469 0.304 5.192 1.00 0.00 C HETATM 59 CB SET A 5 4.158 -1.226 5.157 1.00 0.00 C HETATM 60 OG SET A 5 3.626 -1.749 4.170 1.00 0.00 O HETATM 61 NT SET A 5 3.201 2.617 5.590 1.00 0.00 N HETATM 62 C SET A 5 3.150 1.129 5.456 1.00 0.00 C HETATM 0 HA SET A 5 5.143 0.564 6.008 1.00 0.00 H new HETATM 0 H SET A 5 5.269 -0.089 3.196 1.00 0.00 H new ATOM 68 N SER A 6 4.463 -1.935 6.265 1.00 0.00 N ATOM 69 CA SER A 6 4.268 -3.408 6.388 1.00 0.00 C ATOM 70 C SER A 6 2.808 -3.915 6.174 1.00 0.00 C ATOM 71 O SER A 6 1.887 -3.480 6.874 1.00 0.00 O ATOM 72 CB SER A 6 4.824 -3.868 7.757 1.00 0.00 C ATOM 73 OG SER A 6 4.099 -3.313 8.854 1.00 0.00 O ATOM 0 HA SER A 6 4.820 -3.861 5.564 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.787 -4.956 7.814 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.872 -3.580 7.835 1.00 0.00 H new ATOM 0 HG SER A 6 3.205 -3.047 8.554 1.00 0.00 H new ATOM 79 N GLY A 7 2.618 -4.832 5.204 1.00 0.00 N ATOM 80 CA GLY A 7 1.285 -5.397 4.886 1.00 0.00 C ATOM 81 C GLY A 7 0.572 -4.634 3.754 1.00 0.00 C ATOM 82 O GLY A 7 0.565 -5.082 2.604 1.00 0.00 O ATOM 0 H GLY A 7 3.372 -5.200 4.624 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.397 -6.443 4.600 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.663 -5.376 5.781 1.00 0.00 H new ATOM 86 N LYS A 8 -0.037 -3.492 4.111 1.00 0.00 N ATOM 87 CA LYS A 8 -0.764 -2.612 3.185 1.00 0.00 C ATOM 88 C LYS A 8 0.025 -1.275 3.117 1.00 0.00 C ATOM 89 O LYS A 8 0.064 -0.500 4.080 1.00 0.00 O ATOM 90 CB LYS A 8 -2.213 -2.443 3.718 1.00 0.00 C ATOM 91 CG LYS A 8 -3.190 -1.628 2.839 1.00 0.00 C ATOM 92 CD LYS A 8 -3.509 -2.245 1.458 1.00 0.00 C ATOM 93 CE LYS A 8 -2.607 -1.801 0.287 1.00 0.00 C ATOM 94 NZ LYS A 8 -2.865 -0.411 -0.149 1.00 0.00 N ATOM 0 H LYS A 8 -0.037 -3.148 5.071 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.839 -3.015 2.175 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.638 -3.436 3.867 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.161 -1.968 4.698 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.124 -1.500 3.386 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.771 -0.633 2.686 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.447 -3.330 1.545 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.541 -2.004 1.205 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.563 -1.894 0.585 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.759 -2.474 -0.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.230 -0.171 -0.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.853 -0.323 -0.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.694 0.239 0.644 1.00 0.00 H new ATOM 108 N LEU A 9 0.640 -1.025 1.951 1.00 0.00 N ATOM 109 CA LEU A 9 1.433 0.207 1.683 1.00 0.00 C ATOM 110 C LEU A 9 0.455 1.402 1.437 1.00 0.00 C ATOM 111 O LEU A 9 -0.039 1.598 0.321 1.00 0.00 O ATOM 112 CB LEU A 9 2.405 0.007 0.478 1.00 0.00 C ATOM 113 CG LEU A 9 3.677 -0.866 0.692 1.00 0.00 C ATOM 114 CD1 LEU A 9 3.404 -2.383 0.745 1.00 0.00 C ATOM 115 CD2 LEU A 9 4.723 -0.581 -0.406 1.00 0.00 C ATOM 0 H LEU A 9 0.607 -1.667 1.159 1.00 0.00 H new ATOM 0 HA LEU A 9 2.053 0.428 2.551 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.834 -0.432 -0.340 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.730 0.993 0.146 1.00 0.00 H new ATOM 0 HG LEU A 9 4.057 -0.579 1.672 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.342 -2.916 0.896 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.725 -2.602 1.569 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.951 -2.704 -0.193 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.604 -1.201 -0.239 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.297 -0.811 -1.383 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.008 0.471 -0.373 1.00 0.00 H new ATOM 127 N ILE A 10 0.156 2.170 2.504 1.00 0.00 N ATOM 128 CA ILE A 10 -0.770 3.334 2.443 1.00 0.00 C ATOM 129 C ILE A 10 -0.372 4.374 3.540 1.00 0.00 C ATOM 130 O ILE A 10 -0.963 4.427 4.622 1.00 0.00 O ATOM 131 CB ILE A 10 -2.280 2.868 2.434 1.00 0.00 C ATOM 132 CG1 ILE A 10 -3.287 3.991 2.064 1.00 0.00 C ATOM 133 CG2 ILE A 10 -2.764 2.143 3.717 1.00 0.00 C ATOM 134 CD1 ILE A 10 -3.159 4.509 0.622 1.00 0.00 C ATOM 0 H ILE A 10 0.545 2.007 3.433 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.669 3.863 1.495 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.273 2.127 1.634 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.300 3.618 2.215 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.150 4.826 2.751 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.812 1.867 3.605 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.167 1.245 3.875 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.653 2.807 4.574 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.899 5.290 0.449 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.159 4.916 0.469 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.328 3.689 -0.076 1.00 0.00 H new ATOM 146 N GLU A 11 0.652 5.201 3.255 1.00 0.00 N ATOM 147 CA GLU A 11 1.136 6.258 4.193 1.00 0.00 C ATOM 148 C GLU A 11 1.700 7.496 3.407 1.00 0.00 C ATOM 149 O GLU A 11 2.806 7.963 3.692 1.00 0.00 O ATOM 150 CB GLU A 11 2.095 5.673 5.278 1.00 0.00 C ATOM 151 CG GLU A 11 3.392 4.954 4.821 1.00 0.00 C ATOM 152 CD GLU A 11 3.276 3.445 4.528 1.00 0.00 C ATOM 153 OE1 GLU A 11 3.357 3.053 3.361 1.00 0.00 O ATOM 0 H GLU A 11 1.170 5.164 2.377 1.00 0.00 H new ATOM 0 HA GLU A 11 0.288 6.643 4.759 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.386 6.491 5.937 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.521 4.968 5.880 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.757 5.449 3.921 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.150 5.094 5.592 1.00 0.00 H new ATOM 160 N THR A 12 0.923 8.075 2.457 1.00 0.00 N ATOM 161 CA THR A 12 1.370 9.249 1.638 1.00 0.00 C ATOM 162 C THR A 12 0.997 10.587 2.373 1.00 0.00 C ATOM 163 O THR A 12 0.049 11.267 1.968 1.00 0.00 O ATOM 164 CB THR A 12 0.817 9.159 0.173 1.00 0.00 C ATOM 165 OG1 THR A 12 1.096 7.878 -0.389 1.00 0.00 O ATOM 166 CG2 THR A 12 1.407 10.201 -0.802 1.00 0.00 C ATOM 0 H THR A 12 -0.019 7.753 2.233 1.00 0.00 H new ATOM 0 HA THR A 12 2.456 9.235 1.540 1.00 0.00 H new ATOM 0 HB THR A 12 -0.251 9.349 0.278 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.956 7.907 -0.858 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.968 10.064 -1.790 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.183 11.205 -0.441 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.487 10.071 -0.864 1.00 0.00 H new ATOM 174 N THR A 13 1.717 10.962 3.457 1.00 0.00 N ATOM 175 CA THR A 13 1.447 12.219 4.217 1.00 0.00 C ATOM 176 C THR A 13 2.813 12.936 4.451 1.00 0.00 C ATOM 177 O THR A 13 3.169 13.808 3.652 1.00 0.00 O ATOM 178 CB THR A 13 0.557 11.946 5.474 1.00 0.00 C ATOM 179 OG1 THR A 13 -0.668 11.333 5.081 1.00 0.00 O ATOM 180 CG2 THR A 13 0.178 13.208 6.268 1.00 0.00 C ATOM 0 H THR A 13 2.492 10.414 3.830 1.00 0.00 H new ATOM 0 HA THR A 13 0.832 12.922 3.655 1.00 0.00 H new ATOM 0 HB THR A 13 1.166 11.306 6.113 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.218 11.164 5.874 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.439 12.929 7.122 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.084 13.702 6.620 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.380 13.889 5.625 1.00 0.00 H new ATOM 188 N ALA A 14 3.577 12.573 5.505 1.00 0.00 N ATOM 189 CA ALA A 14 4.885 13.203 5.815 1.00 0.00 C ATOM 190 C ALA A 14 6.034 12.238 5.455 1.00 0.00 C ATOM 191 O ALA A 14 6.567 11.465 6.253 1.00 0.00 O ATOM 192 CB ALA A 14 4.884 13.619 7.299 1.00 0.00 C ATOM 193 OXT ALA A 14 6.392 12.337 4.133 1.00 0.00 O ATOM 0 H ALA A 14 3.309 11.840 6.162 1.00 0.00 H new ATOM 0 HA ALA A 14 5.043 14.100 5.216 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.838 14.085 7.547 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.076 14.329 7.477 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.737 12.738 7.924 1.00 0.00 H new TER 200 ALA A 14