USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, 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 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+ -160:sc= 0 (180deg=-0.207) USER MOD Single : A 12 THR OG1 : rot 41:sc= 0.391 USER MOD Single : A 13 THR OG1 : rot 45:sc= 0.0519 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -4.083 5.927 -0.091 1.00 0.00 C HETATM 2 O ACE A 1 -4.084 4.941 -0.832 1.00 0.00 O HETATM 3 CH3 ACE A 1 -4.880 7.173 -0.459 1.00 0.00 C HETATM 0 H1 ACE A 1 -5.618 7.375 0.317 1.00 0.00 H new HETATM 0 H2 ACE A 1 -4.205 8.024 -0.548 1.00 0.00 H new HETATM 0 H3 ACE A 1 -5.388 7.012 -1.410 1.00 0.00 H new ATOM 7 N ILE A 2 -3.423 5.990 1.073 1.00 0.00 N ATOM 8 CA ILE A 2 -2.587 4.870 1.608 1.00 0.00 C ATOM 9 C ILE A 2 -3.434 3.906 2.505 1.00 0.00 C ATOM 10 O ILE A 2 -3.348 3.909 3.737 1.00 0.00 O ATOM 11 CB ILE A 2 -1.252 5.384 2.274 1.00 0.00 C ATOM 12 CG1 ILE A 2 -1.289 6.679 3.149 1.00 0.00 C ATOM 13 CG2 ILE A 2 -0.136 5.549 1.212 1.00 0.00 C ATOM 14 CD1 ILE A 2 -2.194 6.644 4.388 1.00 0.00 C ATOM 0 H ILE A 2 -3.443 6.809 1.680 1.00 0.00 H new ATOM 0 HA ILE A 2 -2.252 4.264 0.766 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.056 4.587 2.991 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.273 6.899 3.475 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.608 7.508 2.517 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.775 5.904 1.694 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.057 4.588 0.735 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.454 6.271 0.460 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.133 7.599 4.910 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.224 6.463 4.081 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.868 5.845 5.054 1.00 0.00 H new ATOM 26 N TRP A 3 -4.249 3.062 1.848 1.00 0.00 N ATOM 27 CA TRP A 3 -5.132 2.066 2.502 1.00 0.00 C ATOM 28 C TRP A 3 -4.832 0.724 1.786 1.00 0.00 C ATOM 29 O TRP A 3 -5.356 0.443 0.703 1.00 0.00 O ATOM 30 CB TRP A 3 -6.622 2.502 2.439 1.00 0.00 C ATOM 31 CG TRP A 3 -6.970 3.704 3.333 1.00 0.00 C ATOM 32 CD1 TRP A 3 -6.772 5.064 3.004 1.00 0.00 C ATOM 33 CD2 TRP A 3 -7.451 3.705 4.631 1.00 0.00 C ATOM 34 NE1 TRP A 3 -7.127 5.918 4.065 1.00 0.00 N ATOM 35 CE2 TRP A 3 -7.542 5.053 5.065 1.00 0.00 C ATOM 36 CE3 TRP A 3 -7.793 2.644 5.508 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -7.980 5.347 6.378 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -8.227 2.960 6.797 1.00 0.00 C ATOM 39 CH2 TRP A 3 -8.319 4.291 7.225 1.00 0.00 C ATOM 0 H TRP A 3 -4.318 3.049 0.830 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.939 1.968 3.570 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.873 2.747 1.407 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.248 1.657 2.727 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.394 5.407 2.052 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -7.088 6.937 4.092 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -7.719 1.616 5.186 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -8.051 6.370 6.718 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -8.496 2.165 7.476 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -8.658 4.503 8.228 1.00 0.00 H new ATOM 50 N GLY A 4 -3.969 -0.092 2.419 1.00 0.00 N ATOM 51 CA GLY A 4 -3.510 -1.381 1.854 1.00 0.00 C ATOM 52 C GLY A 4 -2.083 -1.140 1.327 1.00 0.00 C ATOM 53 O GLY A 4 -1.906 -0.427 0.334 1.00 0.00 O ATOM 0 H GLY A 4 -3.570 0.120 3.333 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.517 -2.163 2.614 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.170 -1.711 1.052 1.00 0.00 H new HETATM 57 N BCX A 5 -1.078 -1.726 1.996 1.00 0.00 N HETATM 58 CC BCX A 5 0.930 -2.726 0.864 1.00 0.00 C HETATM 59 CA BCX A 5 0.344 -1.528 1.626 1.00 0.00 C HETATM 60 C BCX A 5 2.305 -2.437 0.210 1.00 0.00 C HETATM 61 O BCX A 5 2.485 -1.446 -0.502 1.00 0.00 O HETATM 62 CB BCX A 5 1.132 -1.172 2.912 1.00 0.00 C HETATM 63 SG BCX A 5 0.233 -0.092 4.045 1.00 0.00 S HETATM 0 HC2 BCX A 5 0.227 -3.032 0.090 1.00 0.00 H new HETATM 0 HC1 BCX A 5 1.034 -3.566 1.550 1.00 0.00 H new HETATM 0 HBA BCX A 5 1.393 -2.093 3.433 1.00 0.00 H new HETATM 0 HB BCX A 5 2.068 -0.689 2.631 1.00 0.00 H new HETATM 0 HA BCX A 5 0.428 -0.701 0.921 1.00 0.00 H new HETATM 0 H2 BCX A 5 -1.372 -1.619 2.967 1.00 0.00 H new ATOM 70 N SER A 6 3.202 -3.415 0.343 1.00 0.00 N ATOM 71 CA SER A 6 4.271 -3.660 -0.669 1.00 0.00 C ATOM 72 C SER A 6 3.646 -4.434 -1.868 1.00 0.00 C ATOM 73 O SER A 6 3.615 -5.669 -1.905 1.00 0.00 O ATOM 74 CB SER A 6 5.467 -4.378 0.000 1.00 0.00 C ATOM 75 OG SER A 6 6.539 -4.541 -0.924 1.00 0.00 O ATOM 0 H SER A 6 3.223 -4.058 1.135 1.00 0.00 H new ATOM 0 HA SER A 6 4.674 -2.729 -1.068 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.807 -3.803 0.861 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.150 -5.352 0.372 1.00 0.00 H new ATOM 0 HG SER A 6 7.286 -4.995 -0.482 1.00 0.00 H new ATOM 81 N GLY A 7 3.137 -3.654 -2.832 1.00 0.00 N ATOM 82 CA GLY A 7 2.433 -4.189 -4.021 1.00 0.00 C ATOM 83 C GLY A 7 1.345 -3.197 -4.485 1.00 0.00 C ATOM 84 O GLY A 7 1.316 -2.831 -5.662 1.00 0.00 O ATOM 0 H GLY A 7 3.198 -2.636 -2.816 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.145 -4.363 -4.827 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.981 -5.152 -3.783 1.00 0.00 H new ATOM 88 N LYS A 8 0.443 -2.782 -3.564 1.00 0.00 N ATOM 89 CA LYS A 8 -0.626 -1.798 -3.849 1.00 0.00 C ATOM 90 C LYS A 8 -0.006 -0.365 -3.920 1.00 0.00 C ATOM 91 O LYS A 8 0.061 0.217 -5.006 1.00 0.00 O ATOM 92 CB LYS A 8 -1.755 -1.945 -2.781 1.00 0.00 C ATOM 93 CG LYS A 8 -3.080 -1.273 -3.218 1.00 0.00 C ATOM 94 CD LYS A 8 -4.231 -1.302 -2.193 1.00 0.00 C ATOM 95 CE LYS A 8 -4.800 -2.703 -1.895 1.00 0.00 C ATOM 96 NZ LYS A 8 -5.988 -2.617 -1.027 1.00 0.00 N ATOM 0 H LYS A 8 0.437 -3.121 -2.602 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.088 -1.982 -4.819 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.934 -3.003 -2.591 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.421 -1.504 -1.842 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.870 -0.233 -3.467 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.424 -1.757 -4.132 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.878 -0.863 -1.260 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.039 -0.668 -2.558 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.063 -3.199 -2.829 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.037 -3.314 -1.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.151 -3.536 -0.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.834 -1.890 -0.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.819 -2.364 -1.599 1.00 0.00 H new ATOM 109 N LEU A 9 0.462 0.175 -2.774 1.00 0.00 N ATOM 110 CA LEU A 9 1.067 1.518 -2.666 1.00 0.00 C ATOM 111 C LEU A 9 1.761 1.545 -1.278 1.00 0.00 C ATOM 112 O LEU A 9 1.079 1.445 -0.250 1.00 0.00 O ATOM 113 CB LEU A 9 -0.060 2.581 -2.772 1.00 0.00 C ATOM 114 CG LEU A 9 0.334 4.080 -2.652 1.00 0.00 C ATOM 115 CD1 LEU A 9 1.260 4.551 -3.790 1.00 0.00 C ATOM 116 CD2 LEU A 9 -0.927 4.963 -2.598 1.00 0.00 C ATOM 0 H LEU A 9 0.429 -0.320 -1.883 1.00 0.00 H new ATOM 0 HA LEU A 9 1.788 1.735 -3.454 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.559 2.443 -3.731 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.795 2.366 -1.996 1.00 0.00 H new ATOM 0 HG LEU A 9 0.895 4.182 -1.723 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.500 5.605 -3.651 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.179 3.965 -3.777 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.757 4.416 -4.748 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.635 6.010 -2.514 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.510 4.821 -3.508 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.530 4.684 -1.734 1.00 0.00 H new ATOM 128 N ILE A 10 3.101 1.704 -1.237 1.00 0.00 N ATOM 129 CA ILE A 10 3.882 1.750 0.044 1.00 0.00 C ATOM 130 C ILE A 10 3.334 2.824 1.041 1.00 0.00 C ATOM 131 O ILE A 10 3.049 3.959 0.641 1.00 0.00 O ATOM 132 CB ILE A 10 5.428 1.892 -0.185 1.00 0.00 C ATOM 133 CG1 ILE A 10 5.866 3.170 -0.966 1.00 0.00 C ATOM 134 CG2 ILE A 10 6.038 0.612 -0.811 1.00 0.00 C ATOM 135 CD1 ILE A 10 7.302 3.632 -0.684 1.00 0.00 C ATOM 0 H ILE A 10 3.677 1.804 -2.073 1.00 0.00 H new ATOM 0 HA ILE A 10 3.733 0.779 0.515 1.00 0.00 H new ATOM 0 HB ILE A 10 5.839 2.021 0.817 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.763 2.980 -2.034 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.182 3.982 -0.720 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.110 0.752 -0.953 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.867 -0.235 -0.146 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.566 0.418 -1.774 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.518 4.525 -1.270 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.410 3.859 0.377 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.999 2.841 -0.958 1.00 0.00 H new ATOM 147 N CYS A 11 3.161 2.434 2.319 1.00 0.00 N ATOM 148 CA CYS A 11 2.611 3.337 3.356 1.00 0.00 C ATOM 149 C CYS A 11 3.682 3.710 4.411 1.00 0.00 C ATOM 150 O CYS A 11 3.842 3.031 5.431 1.00 0.00 O ATOM 151 CB CYS A 11 1.296 2.780 3.936 1.00 0.00 C ATOM 152 SG CYS A 11 1.500 1.233 4.829 1.00 0.00 S ATOM 0 H CYS A 11 3.393 1.501 2.660 1.00 0.00 H new ATOM 0 HA CYS A 11 2.339 4.285 2.892 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.861 3.522 4.606 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.585 2.630 3.123 1.00 0.00 H new ATOM 157 N THR A 12 4.409 4.813 4.151 1.00 0.00 N ATOM 158 CA THR A 12 5.480 5.320 5.049 1.00 0.00 C ATOM 159 C THR A 12 4.847 6.194 6.171 1.00 0.00 C ATOM 160 O THR A 12 4.488 7.355 5.947 1.00 0.00 O ATOM 161 CB THR A 12 6.587 6.089 4.269 1.00 0.00 C ATOM 162 OG1 THR A 12 6.032 7.197 3.566 1.00 0.00 O ATOM 163 CG2 THR A 12 7.394 5.235 3.275 1.00 0.00 C ATOM 0 H THR A 12 4.276 5.382 3.315 1.00 0.00 H new ATOM 0 HA THR A 12 5.978 4.466 5.508 1.00 0.00 H new ATOM 0 HB THR A 12 7.283 6.417 5.041 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.360 7.637 4.127 1.00 0.00 H new ATOM 0 HG21 THR A 12 8.140 5.858 2.781 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.893 4.428 3.811 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.722 4.813 2.528 1.00 0.00 H new ATOM 171 N THR A 13 4.704 5.609 7.372 1.00 0.00 N ATOM 172 CA THR A 13 4.104 6.284 8.549 1.00 0.00 C ATOM 173 C THR A 13 4.944 5.873 9.792 1.00 0.00 C ATOM 174 O THR A 13 4.803 4.766 10.323 1.00 0.00 O ATOM 175 CB THR A 13 2.592 5.933 8.710 1.00 0.00 C ATOM 176 OG1 THR A 13 2.358 4.532 8.580 1.00 0.00 O ATOM 177 CG2 THR A 13 1.659 6.660 7.727 1.00 0.00 C ATOM 0 H THR A 13 5.000 4.651 7.561 1.00 0.00 H new ATOM 0 HA THR A 13 4.132 7.366 8.424 1.00 0.00 H new ATOM 0 HB THR A 13 2.353 6.277 9.716 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.032 4.039 9.093 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.629 6.356 7.911 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.750 7.737 7.868 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.936 6.403 6.705 1.00 0.00 H new ATOM 185 N ALA A 14 5.831 6.783 10.232 1.00 0.00 N ATOM 186 CA ALA A 14 6.714 6.559 11.404 1.00 0.00 C ATOM 187 C ALA A 14 6.927 7.887 12.160 1.00 0.00 C ATOM 188 O ALA A 14 6.479 8.092 13.289 1.00 0.00 O ATOM 189 CB ALA A 14 8.040 5.898 10.974 1.00 0.00 C ATOM 190 OXT ALA A 14 7.659 8.807 11.448 1.00 0.00 O ATOM 0 H ALA A 14 5.960 7.694 9.791 1.00 0.00 H new ATOM 0 HA ALA A 14 6.234 5.864 12.093 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.670 5.744 11.850 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.832 4.937 10.503 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.556 6.545 10.265 1.00 0.00 H new TER 197 ALA A 14