USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 102 hydrogens (10 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 11 DAB HD2 : A 11 DAB ND : A 5 GLU CD :(H bumps) USER MOD NoAdj-H: A 11 DAB H2 : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 DAB H : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot -46:sc= 1.09 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 -8.511 4.779 -10.911 1.00 0.00 C HETATM 2 O ACE A 1 -9.557 4.789 -10.258 1.00 0.00 O HETATM 3 CH3 ACE A 1 -8.551 4.798 -12.436 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.032 5.684 -12.803 1.00 0.00 H new HETATM 0 H2 ACE A 1 -8.062 3.904 -12.824 1.00 0.00 H new HETATM 0 H3 ACE A 1 -9.588 4.820 -12.773 1.00 0.00 H new ATOM 7 N ILE A 2 -7.286 4.745 -10.369 1.00 0.00 N ATOM 8 CA ILE A 2 -7.048 4.725 -8.897 1.00 0.00 C ATOM 9 C ILE A 2 -5.771 5.575 -8.585 1.00 0.00 C ATOM 10 O ILE A 2 -4.646 5.099 -8.757 1.00 0.00 O ATOM 11 CB ILE A 2 -7.087 3.254 -8.319 1.00 0.00 C ATOM 12 CG1 ILE A 2 -7.321 3.205 -6.783 1.00 0.00 C ATOM 13 CG2 ILE A 2 -5.900 2.326 -8.686 1.00 0.00 C ATOM 14 CD1 ILE A 2 -8.773 3.486 -6.365 1.00 0.00 C ATOM 0 H ILE A 2 -6.430 4.730 -10.923 1.00 0.00 H new ATOM 0 HA ILE A 2 -7.861 5.207 -8.354 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.953 2.847 -8.841 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -7.030 2.222 -6.412 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.668 3.933 -6.302 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.048 1.348 -8.228 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.846 2.215 -9.769 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.971 2.762 -8.319 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -8.856 3.434 -5.279 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -9.063 4.481 -6.704 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -9.431 2.743 -6.815 1.00 0.00 H new ATOM 26 N TRP A 3 -5.950 6.844 -8.151 1.00 0.00 N ATOM 27 CA TRP A 3 -4.827 7.761 -7.815 1.00 0.00 C ATOM 28 C TRP A 3 -5.116 8.401 -6.424 1.00 0.00 C ATOM 29 O TRP A 3 -5.777 9.438 -6.304 1.00 0.00 O ATOM 30 CB TRP A 3 -4.499 8.766 -8.960 1.00 0.00 C ATOM 31 CG TRP A 3 -5.548 9.826 -9.342 1.00 0.00 C ATOM 32 CD1 TRP A 3 -5.519 11.186 -8.973 1.00 0.00 C ATOM 33 CD2 TRP A 3 -6.693 9.673 -10.099 1.00 0.00 C ATOM 34 NE1 TRP A 3 -6.627 11.892 -9.483 1.00 0.00 N ATOM 35 CE2 TRP A 3 -7.343 10.930 -10.178 1.00 0.00 C ATOM 36 CE3 TRP A 3 -7.258 8.532 -10.716 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -8.566 11.053 -10.881 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -8.465 8.674 -11.403 1.00 0.00 C ATOM 39 CH2 TRP A 3 -9.109 9.916 -11.487 1.00 0.00 C ATOM 0 H TRP A 3 -6.871 7.263 -8.023 1.00 0.00 H new ATOM 0 HA TRP A 3 -3.896 7.200 -7.729 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -3.584 9.291 -8.685 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.276 8.185 -9.855 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.741 11.633 -8.372 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.850 12.881 -9.368 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.766 7.572 -10.657 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.069 12.006 -10.948 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -8.910 7.812 -11.878 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -10.040 9.996 -12.029 1.00 0.00 H new ATOM 50 N GLY A 4 -4.618 7.741 -5.373 1.00 0.00 N ATOM 51 CA GLY A 4 -4.798 8.195 -3.975 1.00 0.00 C ATOM 52 C GLY A 4 -3.825 7.445 -3.054 1.00 0.00 C ATOM 53 O GLY A 4 -2.761 7.975 -2.725 1.00 0.00 O ATOM 0 H GLY A 4 -4.079 6.879 -5.459 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.623 9.269 -3.907 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.825 8.018 -3.655 1.00 0.00 H new ATOM 57 N GLU A 5 -4.207 6.226 -2.637 1.00 0.00 N ATOM 58 CA GLU A 5 -3.359 5.360 -1.778 1.00 0.00 C ATOM 59 C GLU A 5 -3.748 3.896 -2.125 1.00 0.00 C ATOM 60 O GLU A 5 -4.722 3.358 -1.585 1.00 0.00 O ATOM 61 CB GLU A 5 -3.494 5.693 -0.260 1.00 0.00 C ATOM 62 CG GLU A 5 -2.345 5.206 0.663 1.00 0.00 C ATOM 63 CD GLU A 5 -2.112 3.678 0.737 1.00 0.00 C ATOM 64 OE1 GLU A 5 -2.930 2.966 1.324 1.00 0.00 O ATOM 0 H GLU A 5 -5.105 5.809 -2.880 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.301 5.530 -1.978 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.580 6.774 -0.155 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.428 5.262 0.102 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.419 5.675 0.330 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.542 5.569 1.672 1.00 0.00 H new ATOM 71 N SER A 6 -2.994 3.264 -3.044 1.00 0.00 N ATOM 72 CA SER A 6 -3.236 1.853 -3.462 1.00 0.00 C ATOM 73 C SER A 6 -1.911 1.185 -3.963 1.00 0.00 C ATOM 74 O SER A 6 -0.911 1.869 -4.219 1.00 0.00 O ATOM 75 CB SER A 6 -4.410 1.748 -4.473 1.00 0.00 C ATOM 76 OG SER A 6 -4.114 2.380 -5.712 1.00 0.00 O ATOM 0 H SER A 6 -2.206 3.704 -3.519 1.00 0.00 H new ATOM 0 HA SER A 6 -3.555 1.282 -2.590 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.641 0.698 -4.650 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.301 2.202 -4.040 1.00 0.00 H new ATOM 0 HG SER A 6 -3.712 3.258 -5.544 1.00 0.00 H new ATOM 82 N GLY A 7 -1.903 -0.160 -4.113 1.00 0.00 N ATOM 83 CA GLY A 7 -0.702 -0.913 -4.545 1.00 0.00 C ATOM 84 C GLY A 7 -0.257 -1.853 -3.405 1.00 0.00 C ATOM 85 O GLY A 7 0.171 -1.367 -2.353 1.00 0.00 O ATOM 0 H GLY A 7 -2.718 -0.748 -3.940 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.923 -1.490 -5.443 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.103 -0.223 -4.799 1.00 0.00 H new ATOM 89 N LYS A 8 -0.337 -3.186 -3.613 1.00 0.00 N ATOM 90 CA LYS A 8 0.047 -4.206 -2.590 1.00 0.00 C ATOM 91 C LYS A 8 1.495 -4.072 -2.013 1.00 0.00 C ATOM 92 O LYS A 8 1.649 -3.969 -0.793 1.00 0.00 O ATOM 93 CB LYS A 8 -0.255 -5.617 -3.174 1.00 0.00 C ATOM 94 CG LYS A 8 -0.181 -6.780 -2.154 1.00 0.00 C ATOM 95 CD LYS A 8 -0.450 -8.178 -2.748 1.00 0.00 C ATOM 96 CE LYS A 8 0.689 -8.720 -3.634 1.00 0.00 C ATOM 97 NZ LYS A 8 0.382 -10.077 -4.122 1.00 0.00 N ATOM 0 H LYS A 8 -0.667 -3.592 -4.488 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.562 -4.028 -1.704 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.251 -5.605 -3.616 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.449 -5.817 -3.982 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.807 -6.780 -1.695 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.902 -6.594 -1.358 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.625 -8.879 -1.932 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.366 -8.140 -3.337 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.844 -8.052 -4.481 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.619 -8.736 -3.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.165 -10.418 -4.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.258 -10.717 -3.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.493 -10.054 -4.683 1.00 0.00 H new ATOM 110 N LEU A 9 2.530 -4.072 -2.874 1.00 0.00 N ATOM 111 CA LEU A 9 3.952 -3.927 -2.441 1.00 0.00 C ATOM 112 C LEU A 9 4.286 -2.429 -2.159 1.00 0.00 C ATOM 113 O LEU A 9 4.630 -2.078 -1.028 1.00 0.00 O ATOM 114 CB LEU A 9 4.953 -4.571 -3.452 1.00 0.00 C ATOM 115 CG LEU A 9 4.657 -6.000 -3.978 1.00 0.00 C ATOM 116 CD1 LEU A 9 5.707 -6.432 -5.019 1.00 0.00 C ATOM 117 CD2 LEU A 9 4.556 -7.060 -2.861 1.00 0.00 C ATOM 0 H LEU A 9 2.417 -4.171 -3.883 1.00 0.00 H new ATOM 0 HA LEU A 9 4.071 -4.481 -1.510 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.025 -3.909 -4.315 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.936 -4.588 -2.980 1.00 0.00 H new ATOM 0 HG LEU A 9 3.676 -5.944 -4.449 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.477 -7.437 -5.372 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.691 -5.739 -5.860 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.697 -6.426 -4.562 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.348 -8.035 -3.302 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.498 -7.103 -2.314 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.751 -6.792 -2.177 1.00 0.00 H new ATOM 129 N ILE A 10 4.165 -1.571 -3.192 1.00 0.00 N ATOM 130 CA ILE A 10 4.431 -0.109 -3.096 1.00 0.00 C ATOM 131 C ILE A 10 3.069 0.658 -2.997 1.00 0.00 C ATOM 132 O ILE A 10 2.365 0.862 -3.988 1.00 0.00 O ATOM 133 CB ILE A 10 5.431 0.403 -4.207 1.00 0.00 C ATOM 134 CG1 ILE A 10 5.249 -0.060 -5.688 1.00 0.00 C ATOM 135 CG2 ILE A 10 6.895 0.092 -3.796 1.00 0.00 C ATOM 136 CD1 ILE A 10 4.032 0.486 -6.444 1.00 0.00 C ATOM 0 H ILE A 10 3.879 -1.868 -4.125 1.00 0.00 H new ATOM 0 HA ILE A 10 4.973 0.110 -2.176 1.00 0.00 H new ATOM 0 HB ILE A 10 5.181 1.464 -4.233 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.145 0.219 -6.242 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.194 -1.149 -5.698 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.574 0.450 -4.570 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.123 0.592 -2.854 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.018 -0.984 -3.675 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.025 0.087 -7.458 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.119 0.186 -5.929 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.086 1.574 -6.482 1.00 0.00 H new HETATM 148 N DAB A 11 2.695 1.074 -1.768 1.00 0.00 N HETATM 149 CA DAB A 11 1.436 1.828 -1.502 1.00 0.00 C HETATM 150 C DAB A 11 1.771 3.347 -1.550 1.00 0.00 C HETATM 151 O DAB A 11 2.180 3.955 -0.555 1.00 0.00 O HETATM 152 CB DAB A 11 0.778 1.383 -0.162 1.00 0.00 C HETATM 153 CG DAB A 11 -0.719 1.744 0.043 1.00 0.00 C HETATM 154 ND DAB A 11 -1.008 3.196 0.139 1.00 0.00 N HETATM 0 HG3 DAB A 11 -1.294 1.329 -0.785 1.00 0.00 H new HETATM 0 HG2 DAB A 11 -1.073 1.258 0.952 1.00 0.00 H new HETATM 0 HD1 DAB A 11 -0.248 3.873 0.070 1.00 0.00 H new HETATM 0 HB3 DAB A 11 0.880 0.301 -0.077 1.00 0.00 H new HETATM 0 HB2 DAB A 11 1.348 1.822 0.657 1.00 0.00 H new HETATM 0 HA DAB A 11 0.689 1.611 -2.266 1.00 0.00 H new ATOM 162 N THR A 12 1.587 3.927 -2.741 1.00 0.00 N ATOM 163 CA THR A 12 1.854 5.368 -3.010 1.00 0.00 C ATOM 164 C THR A 12 0.552 6.002 -3.586 1.00 0.00 C ATOM 165 O THR A 12 -0.120 6.741 -2.862 1.00 0.00 O ATOM 166 CB THR A 12 3.151 5.540 -3.867 1.00 0.00 C ATOM 167 OG1 THR A 12 4.259 4.927 -3.214 1.00 0.00 O ATOM 168 CG2 THR A 12 3.545 7.004 -4.126 1.00 0.00 C ATOM 0 H THR A 12 1.247 3.419 -3.557 1.00 0.00 H new ATOM 0 HA THR A 12 2.083 5.924 -2.101 1.00 0.00 H new ATOM 0 HB THR A 12 2.918 5.071 -4.823 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.064 5.040 -3.761 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.454 7.035 -4.727 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.740 7.509 -4.660 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.721 7.507 -3.175 1.00 0.00 H new ATOM 176 N THR A 13 0.207 5.725 -4.860 1.00 0.00 N ATOM 177 CA THR A 13 -1.015 6.263 -5.528 1.00 0.00 C ATOM 178 C THR A 13 -1.771 5.124 -6.275 1.00 0.00 C ATOM 179 O THR A 13 -2.927 4.857 -5.934 1.00 0.00 O ATOM 180 CB THR A 13 -0.749 7.514 -6.427 1.00 0.00 C ATOM 181 OG1 THR A 13 0.281 7.259 -7.378 1.00 0.00 O ATOM 182 CG2 THR A 13 -0.389 8.790 -5.649 1.00 0.00 C ATOM 0 H THR A 13 0.764 5.121 -5.464 1.00 0.00 H new ATOM 0 HA THR A 13 -1.668 6.641 -4.741 1.00 0.00 H new ATOM 0 HB THR A 13 -1.700 7.694 -6.927 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.424 8.058 -7.927 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.221 9.608 -6.349 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.207 9.050 -4.977 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.517 8.618 -5.068 1.00 0.00 H new ATOM 190 N ALA A 14 -1.137 4.476 -7.276 1.00 0.00 N ATOM 191 CA ALA A 14 -1.747 3.370 -8.058 1.00 0.00 C ATOM 192 C ALA A 14 -1.267 1.972 -7.597 1.00 0.00 C ATOM 193 O ALA A 14 -2.039 1.040 -7.383 1.00 0.00 O ATOM 194 CB ALA A 14 -1.458 3.601 -9.551 1.00 0.00 C ATOM 195 OXT ALA A 14 0.100 1.875 -7.476 1.00 0.00 O ATOM 0 H ALA A 14 -0.186 4.703 -7.568 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.823 3.380 -7.884 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.901 2.795 -10.136 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.887 4.553 -9.862 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.380 3.618 -9.715 1.00 0.00 H new TER 202 ALA A 14