USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 99 hydrogens (9 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 BCX H2 : A 5 BCX N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 BCX H : A 5 BCX 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+ 166:sc= 0 (180deg=-0.12) USER MOD Single : A 12 THR OG1 : rot 38:sc= 0.471 USER MOD Single : A 13 THR OG1 : rot 45:sc= 0.0559 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -4.985 3.789 8.074 1.00 0.00 C HETATM 2 O ACE A 1 -6.051 3.768 7.454 1.00 0.00 O HETATM 3 CH3 ACE A 1 -4.971 4.036 9.578 1.00 0.00 C HETATM 0 H1 ACE A 1 -4.522 3.181 10.083 1.00 0.00 H new HETATM 0 H2 ACE A 1 -4.389 4.932 9.794 1.00 0.00 H new HETATM 0 H3 ACE A 1 -5.992 4.173 9.934 1.00 0.00 H new ATOM 7 N ILE A 2 -3.783 3.595 7.508 1.00 0.00 N ATOM 8 CA ILE A 2 -3.603 3.335 6.047 1.00 0.00 C ATOM 9 C ILE A 2 -3.579 1.786 5.887 1.00 0.00 C ATOM 10 O ILE A 2 -2.543 1.126 6.028 1.00 0.00 O ATOM 11 CB ILE A 2 -2.333 4.026 5.443 1.00 0.00 C ATOM 12 CG1 ILE A 2 -2.109 5.523 5.822 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.253 3.857 3.903 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.236 6.503 5.453 1.00 0.00 C ATOM 0 H ILE A 2 -2.909 3.611 8.033 1.00 0.00 H new ATOM 0 HA ILE A 2 -4.422 3.776 5.479 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.519 3.484 5.925 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.946 5.581 6.898 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.191 5.862 5.341 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.357 4.352 3.529 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.212 2.796 3.655 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.134 4.304 3.442 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.961 7.509 5.768 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.391 6.490 4.374 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.156 6.205 5.955 1.00 0.00 H new ATOM 26 N TRP A 3 -4.760 1.245 5.574 1.00 0.00 N ATOM 27 CA TRP A 3 -4.980 -0.214 5.428 1.00 0.00 C ATOM 28 C TRP A 3 -4.971 -0.623 3.929 1.00 0.00 C ATOM 29 O TRP A 3 -6.009 -0.657 3.260 1.00 0.00 O ATOM 30 CB TRP A 3 -6.266 -0.624 6.205 1.00 0.00 C ATOM 31 CG TRP A 3 -6.319 -0.247 7.706 1.00 0.00 C ATOM 32 CD1 TRP A 3 -5.247 -0.322 8.630 1.00 0.00 C ATOM 33 CD2 TRP A 3 -7.348 0.376 8.394 1.00 0.00 C ATOM 34 NE1 TRP A 3 -5.591 0.218 9.881 1.00 0.00 N ATOM 35 CE2 TRP A 3 -6.893 0.655 9.710 1.00 0.00 C ATOM 36 CE3 TRP A 3 -8.638 0.798 7.978 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -7.724 1.356 10.616 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -9.442 1.481 8.893 1.00 0.00 C ATOM 39 CH2 TRP A 3 -8.992 1.756 10.191 1.00 0.00 C ATOM 0 H TRP A 3 -5.600 1.801 5.412 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.159 -0.773 5.877 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.123 -0.169 5.709 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -6.385 -1.704 6.121 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.280 -0.744 8.400 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.015 0.275 10.721 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -8.989 0.596 6.977 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -7.384 1.577 11.617 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -10.429 1.803 8.595 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -9.638 2.287 10.875 1.00 0.00 H new ATOM 50 N GLY A 4 -3.764 -0.925 3.426 1.00 0.00 N ATOM 51 CA GLY A 4 -3.544 -1.326 2.018 1.00 0.00 C ATOM 52 C GLY A 4 -2.126 -0.914 1.589 1.00 0.00 C ATOM 53 O GLY A 4 -1.953 0.149 0.986 1.00 0.00 O ATOM 0 H GLY A 4 -2.909 -0.900 3.981 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.670 -2.403 1.910 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.284 -0.852 1.373 1.00 0.00 H new HETATM 57 N BCX A 5 -1.128 -1.762 1.899 1.00 0.00 N HETATM 58 CC BCX A 5 0.911 -2.661 0.819 1.00 0.00 C HETATM 59 CA BCX A 5 0.291 -1.480 1.582 1.00 0.00 C HETATM 60 C BCX A 5 2.282 -2.358 0.172 1.00 0.00 C HETATM 61 O BCX A 5 2.438 -1.390 -0.573 1.00 0.00 O HETATM 62 CB BCX A 5 1.037 -1.135 2.896 1.00 0.00 C HETATM 63 SG BCX A 5 0.109 -0.032 3.979 1.00 0.00 S HETATM 0 HC2 BCX A 5 0.218 -2.978 0.040 1.00 0.00 H new HETATM 0 HC1 BCX A 5 1.025 -3.501 1.505 1.00 0.00 H new HETATM 0 HBA BCX A 5 1.258 -2.058 3.433 1.00 0.00 H new HETATM 0 HB BCX A 5 1.993 -0.672 2.651 1.00 0.00 H new HETATM 0 HA BCX A 5 0.377 -0.618 0.920 1.00 0.00 H new ATOM 70 N SER A 6 3.205 -3.308 0.338 1.00 0.00 N ATOM 71 CA SER A 6 4.283 -3.561 -0.666 1.00 0.00 C ATOM 72 C SER A 6 3.669 -4.374 -1.846 1.00 0.00 C ATOM 73 O SER A 6 3.677 -5.609 -1.863 1.00 0.00 O ATOM 74 CB SER A 6 5.486 -4.245 0.024 1.00 0.00 C ATOM 75 OG SER A 6 6.547 -4.448 -0.903 1.00 0.00 O ATOM 0 H SER A 6 3.242 -3.923 1.151 1.00 0.00 H new ATOM 0 HA SER A 6 4.676 -2.635 -1.087 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.834 -3.630 0.854 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.175 -5.201 0.444 1.00 0.00 H new ATOM 0 HG SER A 6 7.300 -4.880 -0.449 1.00 0.00 H new ATOM 81 N GLY A 7 3.134 -3.624 -2.820 1.00 0.00 N ATOM 82 CA GLY A 7 2.427 -4.192 -3.992 1.00 0.00 C ATOM 83 C GLY A 7 1.313 -3.225 -4.456 1.00 0.00 C ATOM 84 O GLY A 7 1.237 -2.908 -5.645 1.00 0.00 O ATOM 0 H GLY A 7 3.176 -2.605 -2.824 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.133 -4.364 -4.805 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.996 -5.159 -3.734 1.00 0.00 H new ATOM 88 N LYS A 8 0.441 -2.779 -3.520 1.00 0.00 N ATOM 89 CA LYS A 8 -0.642 -1.808 -3.798 1.00 0.00 C ATOM 90 C LYS A 8 -0.006 -0.386 -3.925 1.00 0.00 C ATOM 91 O LYS A 8 0.072 0.149 -5.035 1.00 0.00 O ATOM 92 CB LYS A 8 -1.728 -1.941 -2.683 1.00 0.00 C ATOM 93 CG LYS A 8 -3.056 -1.227 -3.029 1.00 0.00 C ATOM 94 CD LYS A 8 -4.125 -1.254 -1.918 1.00 0.00 C ATOM 95 CE LYS A 8 -4.720 -2.645 -1.629 1.00 0.00 C ATOM 96 NZ LYS A 8 -5.784 -2.567 -0.611 1.00 0.00 N ATOM 0 H LYS A 8 0.470 -3.085 -2.547 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.152 -2.002 -4.742 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.928 -2.998 -2.505 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.335 -1.530 -1.753 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.838 -0.188 -3.276 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.474 -1.686 -3.925 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.685 -0.865 -1.000 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.934 -0.578 -2.195 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.123 -3.070 -2.549 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.933 -3.316 -1.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.324 -3.456 -0.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.358 -2.414 0.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.421 -1.776 -0.835 1.00 0.00 H new ATOM 109 N LEU A 9 0.467 0.194 -2.801 1.00 0.00 N ATOM 110 CA LEU A 9 1.100 1.531 -2.744 1.00 0.00 C ATOM 111 C LEU A 9 1.764 1.568 -1.340 1.00 0.00 C ATOM 112 O LEU A 9 1.056 1.517 -0.326 1.00 0.00 O ATOM 113 CB LEU A 9 0.010 2.622 -2.930 1.00 0.00 C ATOM 114 CG LEU A 9 0.464 4.078 -3.237 1.00 0.00 C ATOM 115 CD1 LEU A 9 -0.743 4.926 -3.683 1.00 0.00 C ATOM 116 CD2 LEU A 9 1.171 4.784 -2.063 1.00 0.00 C ATOM 0 H LEU A 9 0.419 -0.262 -1.890 1.00 0.00 H new ATOM 0 HA LEU A 9 1.836 1.717 -3.526 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.646 2.301 -3.739 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.593 2.647 -2.022 1.00 0.00 H new ATOM 0 HG LEU A 9 1.200 3.992 -4.036 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.414 5.943 -3.895 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.181 4.491 -4.581 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.489 4.944 -2.888 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.454 5.793 -2.362 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.496 4.835 -1.209 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.064 4.224 -1.786 1.00 0.00 H new ATOM 128 N ILE A 10 3.110 1.669 -1.264 1.00 0.00 N ATOM 129 CA ILE A 10 3.862 1.700 0.034 1.00 0.00 C ATOM 130 C ILE A 10 3.339 2.789 1.032 1.00 0.00 C ATOM 131 O ILE A 10 3.062 3.926 0.636 1.00 0.00 O ATOM 132 CB ILE A 10 5.425 1.698 -0.162 1.00 0.00 C ATOM 133 CG1 ILE A 10 6.053 2.731 -1.149 1.00 0.00 C ATOM 134 CG2 ILE A 10 5.925 0.283 -0.549 1.00 0.00 C ATOM 135 CD1 ILE A 10 5.918 4.213 -0.774 1.00 0.00 C ATOM 0 H ILE A 10 3.711 1.731 -2.086 1.00 0.00 H new ATOM 0 HA ILE A 10 3.641 0.755 0.529 1.00 0.00 H new ATOM 0 HB ILE A 10 5.771 2.022 0.820 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.114 2.501 -1.252 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.598 2.585 -2.129 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.007 0.303 -0.680 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.668 -0.422 0.241 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.452 -0.028 -1.481 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.394 4.827 -1.539 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.863 4.476 -0.703 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.401 4.391 0.187 1.00 0.00 H new ATOM 147 N CYS A 11 3.159 2.404 2.312 1.00 0.00 N ATOM 148 CA CYS A 11 2.619 3.311 3.352 1.00 0.00 C ATOM 149 C CYS A 11 3.663 3.592 4.458 1.00 0.00 C ATOM 150 O CYS A 11 3.874 2.774 5.360 1.00 0.00 O ATOM 151 CB CYS A 11 1.266 2.808 3.889 1.00 0.00 C ATOM 152 SG CYS A 11 1.372 1.266 4.809 1.00 0.00 S ATOM 0 H CYS A 11 3.380 1.469 2.653 1.00 0.00 H new ATOM 0 HA CYS A 11 2.414 4.277 2.890 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.835 3.574 4.533 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.582 2.673 3.051 1.00 0.00 H new ATOM 157 N THR A 12 4.308 4.771 4.381 1.00 0.00 N ATOM 158 CA THR A 12 5.334 5.207 5.365 1.00 0.00 C ATOM 159 C THR A 12 4.623 5.785 6.626 1.00 0.00 C ATOM 160 O THR A 12 4.157 6.930 6.625 1.00 0.00 O ATOM 161 CB THR A 12 6.348 6.220 4.753 1.00 0.00 C ATOM 162 OG1 THR A 12 5.676 7.383 4.280 1.00 0.00 O ATOM 163 CG2 THR A 12 7.223 5.660 3.617 1.00 0.00 C ATOM 0 H THR A 12 4.138 5.451 3.640 1.00 0.00 H new ATOM 0 HA THR A 12 5.925 4.339 5.658 1.00 0.00 H new ATOM 0 HB THR A 12 7.021 6.459 5.576 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.952 7.616 4.897 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.895 6.439 3.257 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.809 4.819 3.989 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.586 5.324 2.799 1.00 0.00 H new ATOM 171 N THR A 13 4.535 4.965 7.684 1.00 0.00 N ATOM 172 CA THR A 13 3.869 5.332 8.958 1.00 0.00 C ATOM 173 C THR A 13 4.745 4.773 10.114 1.00 0.00 C ATOM 174 O THR A 13 4.732 3.572 10.407 1.00 0.00 O ATOM 175 CB THR A 13 2.403 4.803 9.015 1.00 0.00 C ATOM 176 OG1 THR A 13 2.318 3.437 8.616 1.00 0.00 O ATOM 177 CG2 THR A 13 1.397 5.602 8.168 1.00 0.00 C ATOM 0 H THR A 13 4.924 4.022 7.687 1.00 0.00 H new ATOM 0 HA THR A 13 3.786 6.415 9.048 1.00 0.00 H new ATOM 0 HB THR A 13 2.129 4.924 10.063 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.033 2.925 9.049 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.405 5.162 8.270 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.372 6.636 8.512 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.700 5.575 7.121 1.00 0.00 H new ATOM 185 N ALA A 14 5.505 5.671 10.767 1.00 0.00 N ATOM 186 CA ALA A 14 6.403 5.309 11.893 1.00 0.00 C ATOM 187 C ALA A 14 5.665 5.275 13.252 1.00 0.00 C ATOM 188 O ALA A 14 5.613 4.270 13.959 1.00 0.00 O ATOM 189 CB ALA A 14 7.599 6.280 11.909 1.00 0.00 C ATOM 190 OXT ALA A 14 5.084 6.476 13.582 1.00 0.00 O ATOM 0 H ALA A 14 5.518 6.664 10.535 1.00 0.00 H new ATOM 0 HA ALA A 14 6.767 4.293 11.737 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.265 6.023 12.733 1.00 0.00 H new ATOM 0 HB2 ALA A 14 8.141 6.205 10.966 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.238 7.300 12.039 1.00 0.00 H new TER 197 ALA A 14