USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 5 DAB HD2 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB HD1 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB H2 : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 DAB H : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 180:sc= 0.00155 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 36:sc= 0.485 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.786 -8.091 -4.581 1.00 0.00 C HETATM 2 O ACE A 1 -1.324 -7.783 -3.517 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.843 -9.528 -5.086 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.340 -9.553 -6.056 1.00 0.00 H new HETATM 0 H2 ACE A 1 0.170 -9.919 -5.187 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.400 -10.141 -4.377 1.00 0.00 H new ATOM 7 N ILE A 2 -0.134 -7.224 -5.370 1.00 0.00 N ATOM 8 CA ILE A 2 0.017 -5.773 -5.033 1.00 0.00 C ATOM 9 C ILE A 2 -1.262 -5.025 -5.514 1.00 0.00 C ATOM 10 O ILE A 2 -1.617 -5.072 -6.699 1.00 0.00 O ATOM 11 CB ILE A 2 1.346 -5.142 -5.592 1.00 0.00 C ATOM 12 CG1 ILE A 2 2.656 -5.908 -5.227 1.00 0.00 C ATOM 13 CG2 ILE A 2 1.500 -3.645 -5.216 1.00 0.00 C ATOM 14 CD1 ILE A 2 2.956 -6.114 -3.730 1.00 0.00 C ATOM 0 H ILE A 2 0.304 -7.490 -6.252 1.00 0.00 H new ATOM 0 HA ILE A 2 0.111 -5.666 -3.952 1.00 0.00 H new ATOM 0 HB ILE A 2 1.224 -5.237 -6.671 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.618 -6.888 -5.702 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.496 -5.372 -5.669 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.434 -3.261 -5.627 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.663 -3.079 -5.625 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.512 -3.542 -4.131 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.893 -6.659 -3.618 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.039 -5.145 -3.239 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.148 -6.685 -3.272 1.00 0.00 H new ATOM 26 N TRP A 3 -1.924 -4.325 -4.578 1.00 0.00 N ATOM 27 CA TRP A 3 -3.175 -3.574 -4.865 1.00 0.00 C ATOM 28 C TRP A 3 -2.999 -2.115 -4.362 1.00 0.00 C ATOM 29 O TRP A 3 -3.285 -1.806 -3.201 1.00 0.00 O ATOM 30 CB TRP A 3 -4.401 -4.287 -4.215 1.00 0.00 C ATOM 31 CG TRP A 3 -4.605 -5.780 -4.532 1.00 0.00 C ATOM 32 CD1 TRP A 3 -4.750 -6.346 -5.816 1.00 0.00 C ATOM 33 CD2 TRP A 3 -4.541 -6.852 -3.659 1.00 0.00 C ATOM 34 NE1 TRP A 3 -4.798 -7.752 -5.765 1.00 0.00 N ATOM 35 CE2 TRP A 3 -4.659 -8.044 -4.418 1.00 0.00 C ATOM 36 CE3 TRP A 3 -4.320 -6.915 -2.258 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -4.561 -9.305 -3.782 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -4.235 -8.168 -1.651 1.00 0.00 C ATOM 39 CH2 TRP A 3 -4.352 -9.345 -2.402 1.00 0.00 C ATOM 0 H TRP A 3 -1.617 -4.259 -3.607 1.00 0.00 H new ATOM 0 HA TRP A 3 -3.369 -3.548 -5.937 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.317 -4.181 -3.133 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.301 -3.753 -4.519 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.816 -5.771 -6.728 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -4.909 -8.405 -6.541 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.220 -6.012 -1.674 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.646 -10.218 -4.353 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.076 -8.232 -0.585 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.279 -10.301 -1.904 1.00 0.00 H new ATOM 50 N GLY A 4 -2.493 -1.223 -5.236 1.00 0.00 N ATOM 51 CA GLY A 4 -2.282 0.204 -4.892 1.00 0.00 C ATOM 52 C GLY A 4 -1.031 0.482 -4.030 1.00 0.00 C ATOM 53 O GLY A 4 -1.106 0.378 -2.802 1.00 0.00 O ATOM 0 H GLY A 4 -2.221 -1.463 -6.189 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.205 0.779 -5.815 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.161 0.569 -4.361 1.00 0.00 H new HETATM 57 N DAB A 5 0.095 0.842 -4.676 1.00 0.00 N HETATM 58 CA DAB A 5 1.366 1.154 -3.967 1.00 0.00 C HETATM 59 C DAB A 5 1.677 2.671 -4.093 1.00 0.00 C HETATM 60 O DAB A 5 1.789 3.204 -5.203 1.00 0.00 O HETATM 61 CB DAB A 5 2.541 0.284 -4.505 1.00 0.00 C HETATM 62 CG DAB A 5 3.791 0.221 -3.581 1.00 0.00 C HETATM 63 ND DAB A 5 3.544 -0.461 -2.286 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.594 -0.296 -4.106 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.139 1.235 -3.386 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.177 -0.730 -4.668 1.00 0.00 H new HETATM 0 HB2 DAB A 5 2.846 0.673 -5.477 1.00 0.00 H new HETATM 0 HA DAB A 5 1.248 0.910 -2.911 1.00 0.00 H new ATOM 71 N SER A 6 1.830 3.342 -2.940 1.00 0.00 N ATOM 72 CA SER A 6 2.144 4.798 -2.873 1.00 0.00 C ATOM 73 C SER A 6 3.590 5.015 -2.345 1.00 0.00 C ATOM 74 O SER A 6 4.488 5.301 -3.141 1.00 0.00 O ATOM 75 CB SER A 6 1.012 5.585 -2.165 1.00 0.00 C ATOM 76 OG SER A 6 0.819 5.182 -0.813 1.00 0.00 O ATOM 0 H SER A 6 1.742 2.901 -2.024 1.00 0.00 H new ATOM 0 HA SER A 6 2.158 5.235 -3.871 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.245 6.650 -2.192 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.082 5.448 -2.716 1.00 0.00 H new ATOM 0 HG SER A 6 0.096 5.710 -0.414 1.00 0.00 H new ATOM 82 N GLY A 7 3.812 4.860 -1.029 1.00 0.00 N ATOM 83 CA GLY A 7 5.144 5.036 -0.407 1.00 0.00 C ATOM 84 C GLY A 7 5.919 3.708 -0.289 1.00 0.00 C ATOM 85 O GLY A 7 6.530 3.272 -1.269 1.00 0.00 O ATOM 0 H GLY A 7 3.079 4.610 -0.365 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.727 5.742 -0.998 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.024 5.473 0.585 1.00 0.00 H new ATOM 89 N LYS A 8 5.899 3.087 0.907 1.00 0.00 N ATOM 90 CA LYS A 8 6.614 1.801 1.170 1.00 0.00 C ATOM 91 C LYS A 8 5.704 0.757 1.892 1.00 0.00 C ATOM 92 O LYS A 8 5.362 -0.251 1.266 1.00 0.00 O ATOM 93 CB LYS A 8 7.984 2.016 1.887 1.00 0.00 C ATOM 94 CG LYS A 8 9.092 2.773 1.110 1.00 0.00 C ATOM 95 CD LYS A 8 9.628 2.108 -0.180 1.00 0.00 C ATOM 96 CE LYS A 8 10.380 0.781 0.042 1.00 0.00 C ATOM 97 NZ LYS A 8 10.898 0.249 -1.236 1.00 0.00 N ATOM 0 H LYS A 8 5.395 3.450 1.716 1.00 0.00 H new ATOM 0 HA LYS A 8 6.853 1.371 0.197 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.796 2.556 2.815 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.376 1.037 2.162 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.708 3.759 0.848 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.933 2.928 1.785 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.790 1.927 -0.854 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.295 2.808 -0.683 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.205 0.938 0.737 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.712 0.052 0.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.401 -0.645 -1.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.106 0.079 -1.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.553 0.938 -1.659 1.00 0.00 H new ATOM 111 N LEU A 9 5.309 0.959 3.174 1.00 0.00 N ATOM 112 CA LEU A 9 4.447 0.002 3.929 1.00 0.00 C ATOM 113 C LEU A 9 3.010 -0.252 3.375 1.00 0.00 C ATOM 114 O LEU A 9 2.546 -1.395 3.424 1.00 0.00 O ATOM 115 CB LEU A 9 4.469 0.330 5.454 1.00 0.00 C ATOM 116 CG LEU A 9 3.643 1.528 6.015 1.00 0.00 C ATOM 117 CD1 LEU A 9 3.646 1.501 7.556 1.00 0.00 C ATOM 118 CD2 LEU A 9 4.122 2.911 5.530 1.00 0.00 C ATOM 0 H LEU A 9 5.574 1.782 3.714 1.00 0.00 H new ATOM 0 HA LEU A 9 4.912 -0.970 3.764 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.138 -0.565 5.981 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.509 0.497 5.733 1.00 0.00 H new ATOM 0 HG LEU A 9 2.634 1.395 5.625 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.066 2.342 7.936 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.203 0.568 7.904 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.671 1.574 7.919 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.494 3.687 5.967 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.156 3.066 5.837 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.055 2.959 4.443 1.00 0.00 H new ATOM 130 N ILE A 10 2.321 0.787 2.858 1.00 0.00 N ATOM 131 CA ILE A 10 0.947 0.657 2.287 1.00 0.00 C ATOM 132 C ILE A 10 1.048 0.200 0.793 1.00 0.00 C ATOM 133 O ILE A 10 1.104 1.016 -0.133 1.00 0.00 O ATOM 134 CB ILE A 10 0.086 1.939 2.587 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.415 1.802 2.199 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.643 3.261 1.995 1.00 0.00 C ATOM 137 CD1 ILE A 10 -2.201 0.721 2.960 1.00 0.00 C ATOM 0 H ILE A 10 2.691 1.737 2.821 1.00 0.00 H new ATOM 0 HA ILE A 10 0.381 -0.133 2.781 1.00 0.00 H new ATOM 0 HB ILE A 10 0.163 2.006 3.672 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.903 2.763 2.361 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.478 1.589 1.132 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.021 4.085 2.257 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.636 3.452 2.402 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.706 3.176 0.910 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.234 0.710 2.613 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.747 -0.254 2.779 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.179 0.939 4.028 1.00 0.00 H new ATOM 149 N ASP A 11 1.081 -1.132 0.600 1.00 0.00 N ATOM 150 CA ASP A 11 1.204 -1.771 -0.742 1.00 0.00 C ATOM 151 C ASP A 11 0.095 -2.809 -1.092 1.00 0.00 C ATOM 152 O ASP A 11 -0.443 -2.751 -2.202 1.00 0.00 O ATOM 153 CB ASP A 11 2.673 -2.292 -0.928 1.00 0.00 C ATOM 154 CG ASP A 11 3.368 -1.789 -2.204 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.684 -2.576 -3.098 1.00 0.00 O ATOM 0 H ASP A 11 1.024 -1.804 1.365 1.00 0.00 H new ATOM 0 HA ASP A 11 1.013 -1.004 -1.492 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.265 -1.991 -0.064 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.660 -3.382 -0.941 1.00 0.00 H new ATOM 160 N THR A 12 -0.241 -3.751 -0.188 1.00 0.00 N ATOM 161 CA THR A 12 -1.298 -4.777 -0.427 1.00 0.00 C ATOM 162 C THR A 12 -2.606 -4.295 0.274 1.00 0.00 C ATOM 163 O THR A 12 -2.848 -4.609 1.445 1.00 0.00 O ATOM 164 CB THR A 12 -0.840 -6.196 0.037 1.00 0.00 C ATOM 165 OG1 THR A 12 -0.547 -6.218 1.433 1.00 0.00 O ATOM 166 CG2 THR A 12 0.380 -6.762 -0.708 1.00 0.00 C ATOM 0 H THR A 12 0.205 -3.829 0.726 1.00 0.00 H new ATOM 0 HA THR A 12 -1.490 -4.880 -1.495 1.00 0.00 H new ATOM 0 HB THR A 12 -1.693 -6.831 -0.201 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.165 -5.623 1.906 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.620 -7.750 -0.315 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.153 -6.840 -1.771 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.233 -6.098 -0.567 1.00 0.00 H new ATOM 174 N THR A 13 -3.437 -3.519 -0.448 1.00 0.00 N ATOM 175 CA THR A 13 -4.716 -2.969 0.087 1.00 0.00 C ATOM 176 C THR A 13 -5.826 -3.105 -0.997 1.00 0.00 C ATOM 177 O THR A 13 -5.918 -2.294 -1.925 1.00 0.00 O ATOM 178 CB THR A 13 -4.515 -1.535 0.673 1.00 0.00 C ATOM 179 OG1 THR A 13 -5.740 -1.071 1.233 1.00 0.00 O ATOM 180 CG2 THR A 13 -3.979 -0.436 -0.270 1.00 0.00 C ATOM 0 H THR A 13 -3.250 -3.252 -1.414 1.00 0.00 H new ATOM 0 HA THR A 13 -5.060 -3.550 0.942 1.00 0.00 H new ATOM 0 HB THR A 13 -3.722 -1.683 1.406 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.612 -0.172 1.601 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.892 0.503 0.277 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.999 -0.727 -0.648 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.667 -0.307 -1.106 1.00 0.00 H new ATOM 188 N ALA A 14 -6.679 -4.143 -0.874 1.00 0.00 N ATOM 189 CA ALA A 14 -7.782 -4.400 -1.834 1.00 0.00 C ATOM 190 C ALA A 14 -9.031 -3.553 -1.485 1.00 0.00 C ATOM 191 O ALA A 14 -9.970 -3.951 -0.793 1.00 0.00 O ATOM 192 CB ALA A 14 -8.073 -5.913 -1.859 1.00 0.00 C ATOM 193 OXT ALA A 14 -8.965 -2.295 -2.028 1.00 0.00 O ATOM 0 H ALA A 14 -6.627 -4.823 -0.115 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.486 -4.093 -2.837 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -8.882 -6.116 -2.561 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.178 -6.451 -2.172 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.365 -6.244 -0.862 1.00 0.00 H new TER 200 ALA A 14