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 11 GLU CD :(H bumps) USER MOD Single : A 6 SER OG : rot 29:sc= 0.0131 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 7.687 10.681 3.720 1.00 0.00 C HETATM 2 O ACE A 1 8.848 10.538 3.329 1.00 0.00 O HETATM 3 CH3 ACE A 1 6.834 11.839 3.214 1.00 0.00 C HETATM 0 H1 ACE A 1 5.950 11.447 2.711 1.00 0.00 H new HETATM 0 H2 ACE A 1 6.527 12.460 4.056 1.00 0.00 H new HETATM 0 H3 ACE A 1 7.414 12.439 2.513 1.00 0.00 H new ATOM 7 N ILE A 2 7.083 9.874 4.599 1.00 0.00 N ATOM 8 CA ILE A 2 7.740 8.681 5.208 1.00 0.00 C ATOM 9 C ILE A 2 6.875 7.456 4.773 1.00 0.00 C ATOM 10 O ILE A 2 5.800 7.212 5.328 1.00 0.00 O ATOM 11 CB ILE A 2 7.909 8.825 6.767 1.00 0.00 C ATOM 12 CG1 ILE A 2 8.713 10.076 7.240 1.00 0.00 C ATOM 13 CG2 ILE A 2 8.488 7.553 7.439 1.00 0.00 C ATOM 14 CD1 ILE A 2 10.177 10.193 6.777 1.00 0.00 C ATOM 0 H ILE A 2 6.125 10.018 4.917 1.00 0.00 H new ATOM 0 HA ILE A 2 8.765 8.558 4.858 1.00 0.00 H new ATOM 0 HB ILE A 2 6.881 8.970 7.101 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.181 10.966 6.903 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.702 10.091 8.330 1.00 0.00 H new ATOM 0 HG21 ILE A 2 8.579 7.718 8.513 1.00 0.00 H new ATOM 0 HG22 ILE A 2 7.822 6.710 7.257 1.00 0.00 H new ATOM 0 HG23 ILE A 2 9.471 7.336 7.020 1.00 0.00 H new ATOM 0 HD11 ILE A 2 10.613 11.108 7.178 1.00 0.00 H new ATOM 0 HD12 ILE A 2 10.742 9.333 7.137 1.00 0.00 H new ATOM 0 HD13 ILE A 2 10.213 10.221 5.688 1.00 0.00 H new ATOM 26 N TRP A 3 7.352 6.696 3.771 1.00 0.00 N ATOM 27 CA TRP A 3 6.659 5.476 3.268 1.00 0.00 C ATOM 28 C TRP A 3 7.450 4.261 3.826 1.00 0.00 C ATOM 29 O TRP A 3 8.427 3.800 3.224 1.00 0.00 O ATOM 30 CB TRP A 3 6.565 5.477 1.714 1.00 0.00 C ATOM 31 CG TRP A 3 5.249 6.024 1.148 1.00 0.00 C ATOM 32 CD1 TRP A 3 4.879 7.380 1.068 1.00 0.00 C ATOM 33 CD2 TRP A 3 4.200 5.321 0.575 1.00 0.00 C ATOM 34 NE1 TRP A 3 3.635 7.549 0.431 1.00 0.00 N ATOM 35 CE2 TRP A 3 3.230 6.258 0.140 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.000 3.931 0.365 1.00 0.00 C ATOM 37 CZ2 TRP A 3 2.061 5.815 -0.524 1.00 0.00 C ATOM 38 CZ3 TRP A 3 2.840 3.517 -0.292 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.891 4.445 -0.737 1.00 0.00 C ATOM 0 H TRP A 3 8.224 6.901 3.283 1.00 0.00 H new ATOM 0 HA TRP A 3 5.625 5.434 3.609 1.00 0.00 H new ATOM 0 HB2 TRP A 3 7.389 6.068 1.315 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.702 4.457 1.355 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.478 8.194 1.450 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.145 8.421 0.230 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.729 3.210 0.706 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.316 6.522 -0.859 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.672 2.463 -0.460 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.010 4.095 -1.255 1.00 0.00 H new ATOM 50 N GLY A 4 7.007 3.762 4.990 1.00 0.00 N ATOM 51 CA GLY A 4 7.657 2.619 5.660 1.00 0.00 C ATOM 52 C GLY A 4 6.721 1.785 6.550 1.00 0.00 C ATOM 53 O GLY A 4 6.734 1.943 7.773 1.00 0.00 O ATOM 0 H GLY A 4 6.199 4.132 5.490 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.091 1.968 4.901 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.480 2.992 6.269 1.00 0.00 H new HETATM 57 N SET A 5 5.929 0.895 5.926 1.00 0.00 N HETATM 58 CA SET A 5 4.989 -0.009 6.643 1.00 0.00 C HETATM 59 CB SET A 5 4.608 -1.186 5.691 1.00 0.00 C HETATM 60 OG SET A 5 3.979 -0.981 4.647 1.00 0.00 O HETATM 61 NT SET A 5 2.885 1.473 6.408 1.00 0.00 N HETATM 62 C SET A 5 3.766 0.687 7.303 1.00 0.00 C HETATM 0 HA SET A 5 5.511 -0.403 7.515 1.00 0.00 H new HETATM 0 H SET A 5 6.211 0.682 4.969 1.00 0.00 H new ATOM 68 N SER A 6 4.994 -2.418 6.073 1.00 0.00 N ATOM 69 CA SER A 6 4.735 -3.652 5.280 1.00 0.00 C ATOM 70 C SER A 6 3.302 -4.215 5.510 1.00 0.00 C ATOM 71 O SER A 6 2.844 -4.318 6.654 1.00 0.00 O ATOM 72 CB SER A 6 5.806 -4.705 5.664 1.00 0.00 C ATOM 73 OG SER A 6 7.111 -4.288 5.269 1.00 0.00 O ATOM 0 HA SER A 6 4.799 -3.409 4.219 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.786 -4.870 6.741 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.568 -5.658 5.191 1.00 0.00 H new ATOM 0 HG SER A 6 7.154 -3.309 5.265 1.00 0.00 H new ATOM 79 N GLY A 7 2.609 -4.595 4.416 1.00 0.00 N ATOM 80 CA GLY A 7 1.228 -5.136 4.489 1.00 0.00 C ATOM 81 C GLY A 7 0.210 -4.142 3.907 1.00 0.00 C ATOM 82 O GLY A 7 -0.306 -4.351 2.805 1.00 0.00 O ATOM 0 H GLY A 7 2.981 -4.538 3.468 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.174 -6.078 3.943 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.975 -5.355 5.526 1.00 0.00 H new ATOM 86 N LYS A 8 -0.070 -3.065 4.664 1.00 0.00 N ATOM 87 CA LYS A 8 -1.004 -1.988 4.244 1.00 0.00 C ATOM 88 C LYS A 8 -0.135 -0.923 3.509 1.00 0.00 C ATOM 89 O LYS A 8 0.410 0.001 4.124 1.00 0.00 O ATOM 90 CB LYS A 8 -1.763 -1.503 5.512 1.00 0.00 C ATOM 91 CG LYS A 8 -2.992 -0.591 5.282 1.00 0.00 C ATOM 92 CD LYS A 8 -2.725 0.920 5.084 1.00 0.00 C ATOM 93 CE LYS A 8 -2.135 1.697 6.278 1.00 0.00 C ATOM 94 NZ LYS A 8 -3.055 1.781 7.434 1.00 0.00 N ATOM 0 H LYS A 8 0.341 -2.911 5.585 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.784 -2.290 3.545 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.091 -2.381 6.069 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.057 -0.968 6.147 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.525 -0.958 4.405 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.662 -0.707 6.134 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.046 1.035 4.239 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.665 1.395 4.804 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.209 1.216 6.594 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.876 2.705 5.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.600 2.315 8.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.930 2.265 7.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.283 0.822 7.767 1.00 0.00 H new ATOM 108 N LEU A 9 -0.015 -1.094 2.178 1.00 0.00 N ATOM 109 CA LEU A 9 0.806 -0.209 1.298 1.00 0.00 C ATOM 110 C LEU A 9 0.132 1.120 0.814 1.00 0.00 C ATOM 111 O LEU A 9 0.016 1.406 -0.381 1.00 0.00 O ATOM 112 CB LEU A 9 1.512 -1.032 0.173 1.00 0.00 C ATOM 113 CG LEU A 9 0.676 -1.660 -0.987 1.00 0.00 C ATOM 114 CD1 LEU A 9 1.542 -1.845 -2.253 1.00 0.00 C ATOM 115 CD2 LEU A 9 0.037 -3.013 -0.619 1.00 0.00 C ATOM 0 H LEU A 9 -0.481 -1.848 1.673 1.00 0.00 H new ATOM 0 HA LEU A 9 1.585 0.191 1.947 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.258 -0.381 -0.283 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.052 -1.845 0.658 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.132 -0.954 -1.179 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.937 -2.284 -3.047 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.921 -0.877 -2.579 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.379 -2.505 -2.028 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.529 -3.392 -1.470 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.819 -3.726 -0.357 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.632 -2.880 0.231 1.00 0.00 H new ATOM 127 N ILE A 10 -0.276 1.951 1.785 1.00 0.00 N ATOM 128 CA ILE A 10 -0.893 3.284 1.564 1.00 0.00 C ATOM 129 C ILE A 10 -0.628 4.060 2.894 1.00 0.00 C ATOM 130 O ILE A 10 -1.527 4.228 3.723 1.00 0.00 O ATOM 131 CB ILE A 10 -2.365 3.236 1.007 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.943 4.629 0.636 1.00 0.00 C ATOM 133 CG2 ILE A 10 -3.386 2.469 1.880 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.196 5.353 -0.495 1.00 0.00 C ATOM 0 H ILE A 10 -0.187 1.716 2.774 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.445 3.836 0.737 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.234 2.656 0.094 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.987 4.509 0.345 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.931 5.261 1.524 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.366 2.498 1.404 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.066 1.433 1.988 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.446 2.935 2.864 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.669 6.316 -0.685 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.158 5.510 -0.203 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.230 4.747 -1.400 1.00 0.00 H new ATOM 146 N GLU A 11 0.631 4.515 3.093 1.00 0.00 N ATOM 147 CA GLU A 11 1.056 5.232 4.320 1.00 0.00 C ATOM 148 C GLU A 11 1.829 6.523 3.909 1.00 0.00 C ATOM 149 O GLU A 11 3.040 6.445 3.672 1.00 0.00 O ATOM 150 CB GLU A 11 1.935 4.302 5.205 1.00 0.00 C ATOM 151 CG GLU A 11 1.162 3.143 5.881 1.00 0.00 C ATOM 152 CD GLU A 11 1.985 2.340 6.894 1.00 0.00 C ATOM 153 OE1 GLU A 11 1.794 2.515 8.101 1.00 0.00 O ATOM 0 H GLU A 11 1.379 4.396 2.410 1.00 0.00 H new ATOM 0 HA GLU A 11 0.184 5.518 4.908 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.731 3.882 4.590 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.414 4.903 5.978 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.286 3.552 6.385 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.798 2.466 5.108 1.00 0.00 H new ATOM 160 N THR A 12 1.169 7.708 3.820 1.00 0.00 N ATOM 161 CA THR A 12 1.868 8.994 3.461 1.00 0.00 C ATOM 162 C THR A 12 3.023 9.360 4.455 1.00 0.00 C ATOM 163 O THR A 12 4.143 9.593 3.996 1.00 0.00 O ATOM 164 CB THR A 12 0.867 10.174 3.230 1.00 0.00 C ATOM 165 OG1 THR A 12 -0.119 9.797 2.273 1.00 0.00 O ATOM 166 CG2 THR A 12 1.502 11.491 2.716 1.00 0.00 C ATOM 0 H THR A 12 0.168 7.811 3.987 1.00 0.00 H new ATOM 0 HA THR A 12 2.353 8.816 2.501 1.00 0.00 H new ATOM 0 HB THR A 12 0.454 10.369 4.219 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.743 10.540 2.135 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.725 12.244 2.589 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.237 11.847 3.438 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.992 11.310 1.759 1.00 0.00 H new ATOM 174 N THR A 13 2.750 9.411 5.775 1.00 0.00 N ATOM 175 CA THR A 13 3.772 9.714 6.812 1.00 0.00 C ATOM 176 C THR A 13 3.574 8.652 7.936 1.00 0.00 C ATOM 177 O THR A 13 2.702 8.796 8.799 1.00 0.00 O ATOM 178 CB THR A 13 3.674 11.194 7.289 1.00 0.00 C ATOM 179 OG1 THR A 13 3.846 12.077 6.184 1.00 0.00 O ATOM 180 CG2 THR A 13 4.736 11.583 8.330 1.00 0.00 C ATOM 0 H THR A 13 1.819 9.245 6.157 1.00 0.00 H new ATOM 0 HA THR A 13 4.790 9.639 6.429 1.00 0.00 H new ATOM 0 HB THR A 13 2.688 11.281 7.745 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.781 13.005 6.493 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.603 12.627 8.613 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.629 10.952 9.212 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.730 11.446 7.904 1.00 0.00 H new ATOM 188 N ALA A 14 4.397 7.585 7.911 1.00 0.00 N ATOM 189 CA ALA A 14 4.340 6.483 8.902 1.00 0.00 C ATOM 190 C ALA A 14 5.164 6.823 10.165 1.00 0.00 C ATOM 191 O ALA A 14 6.383 6.999 10.168 1.00 0.00 O ATOM 192 CB ALA A 14 4.855 5.193 8.232 1.00 0.00 C ATOM 193 OXT ALA A 14 4.378 6.917 11.284 1.00 0.00 O ATOM 0 H ALA A 14 5.122 7.459 7.204 1.00 0.00 H new ATOM 0 HA ALA A 14 3.310 6.339 9.227 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.820 4.372 8.948 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.227 4.953 7.374 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.883 5.341 7.900 1.00 0.00 H new TER 200 ALA A 14