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 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 72:sc= 0.612 USER MOD Single : A 13 THR OG1 : rot 55:sc=0.000554 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -5.024 -7.172 -7.495 1.00 0.00 C HETATM 2 O ACE A 1 -4.664 -6.606 -8.530 1.00 0.00 O HETATM 3 CH3 ACE A 1 -4.964 -8.691 -7.379 1.00 0.00 C HETATM 0 H1 ACE A 1 -4.307 -8.967 -6.554 1.00 0.00 H new HETATM 0 H2 ACE A 1 -5.964 -9.081 -7.193 1.00 0.00 H new HETATM 0 H3 ACE A 1 -4.577 -9.112 -8.307 1.00 0.00 H new ATOM 7 N ILE A 2 -5.482 -6.535 -6.410 1.00 0.00 N ATOM 8 CA ILE A 2 -5.608 -5.049 -6.323 1.00 0.00 C ATOM 9 C ILE A 2 -4.355 -4.565 -5.533 1.00 0.00 C ATOM 10 O ILE A 2 -4.333 -4.620 -4.300 1.00 0.00 O ATOM 11 CB ILE A 2 -6.974 -4.593 -5.688 1.00 0.00 C ATOM 12 CG1 ILE A 2 -8.257 -5.211 -6.325 1.00 0.00 C ATOM 13 CG2 ILE A 2 -7.113 -3.049 -5.621 1.00 0.00 C ATOM 14 CD1 ILE A 2 -8.487 -4.952 -7.827 1.00 0.00 C ATOM 0 H ILE A 2 -5.778 -7.020 -5.563 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.632 -4.591 -7.312 1.00 0.00 H new ATOM 0 HB ILE A 2 -6.916 -4.999 -4.678 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.228 -6.289 -6.168 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -9.122 -4.833 -5.780 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -8.073 -2.789 -5.175 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.307 -2.637 -5.013 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.057 -2.635 -6.628 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -9.412 -5.436 -8.142 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -8.560 -3.879 -8.004 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -7.652 -5.358 -8.398 1.00 0.00 H new ATOM 26 N TRP A 3 -3.331 -4.085 -6.266 1.00 0.00 N ATOM 27 CA TRP A 3 -2.056 -3.609 -5.661 1.00 0.00 C ATOM 28 C TRP A 3 -1.947 -2.065 -5.743 1.00 0.00 C ATOM 29 O TRP A 3 -1.558 -1.504 -6.772 1.00 0.00 O ATOM 30 CB TRP A 3 -0.833 -4.334 -6.295 1.00 0.00 C ATOM 31 CG TRP A 3 -0.683 -5.807 -5.878 1.00 0.00 C ATOM 32 CD1 TRP A 3 -1.278 -6.914 -6.520 1.00 0.00 C ATOM 33 CD2 TRP A 3 -0.011 -6.327 -4.785 1.00 0.00 C ATOM 34 NE1 TRP A 3 -0.995 -8.120 -5.851 1.00 0.00 N ATOM 35 CE2 TRP A 3 -0.211 -7.732 -4.777 1.00 0.00 C ATOM 36 CE3 TRP A 3 0.736 -5.702 -3.751 1.00 0.00 C ATOM 37 CZ2 TRP A 3 0.335 -8.520 -3.735 1.00 0.00 C ATOM 38 CZ3 TRP A 3 1.258 -6.502 -2.733 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.061 -7.887 -2.725 1.00 0.00 C ATOM 0 H TRP A 3 -3.356 -4.014 -7.283 1.00 0.00 H new ATOM 0 HA TRP A 3 -2.056 -3.867 -4.602 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.918 -4.283 -7.380 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.075 -3.797 -6.021 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.878 -6.844 -7.416 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.297 -9.062 -6.100 1.00 0.00 H new ATOM 0 HE3 TRP A 3 0.896 -4.634 -3.752 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 0.192 -9.590 -3.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.825 -6.043 -1.936 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.478 -8.477 -1.923 1.00 0.00 H new ATOM 50 N GLY A 4 -2.298 -1.397 -4.629 1.00 0.00 N ATOM 51 CA GLY A 4 -2.223 0.077 -4.514 1.00 0.00 C ATOM 52 C GLY A 4 -0.968 0.456 -3.709 1.00 0.00 C ATOM 53 O GLY A 4 -1.030 0.533 -2.479 1.00 0.00 O ATOM 0 H GLY A 4 -2.640 -1.858 -3.786 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.185 0.530 -5.505 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.116 0.462 -4.021 1.00 0.00 H new HETATM 57 N DAB A 5 0.155 0.673 -4.419 1.00 0.00 N HETATM 58 CA DAB A 5 1.455 1.024 -3.786 1.00 0.00 C HETATM 59 C DAB A 5 1.805 2.511 -4.054 1.00 0.00 C HETATM 60 O DAB A 5 1.951 2.932 -5.207 1.00 0.00 O HETATM 61 CB DAB A 5 2.575 0.056 -4.274 1.00 0.00 C HETATM 62 CG DAB A 5 3.722 -0.176 -3.253 1.00 0.00 C HETATM 63 ND DAB A 5 3.320 -0.955 -2.057 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.540 -0.695 -3.753 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.108 0.791 -2.931 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.124 -0.906 -4.518 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.002 0.451 -5.196 1.00 0.00 H new HETATM 0 HA DAB A 5 1.371 0.903 -2.706 1.00 0.00 H new ATOM 71 N SER A 6 1.940 3.293 -2.970 1.00 0.00 N ATOM 72 CA SER A 6 2.276 4.741 -3.045 1.00 0.00 C ATOM 73 C SER A 6 2.935 5.187 -1.705 1.00 0.00 C ATOM 74 O SER A 6 2.269 5.739 -0.823 1.00 0.00 O ATOM 75 CB SER A 6 1.048 5.598 -3.455 1.00 0.00 C ATOM 76 OG SER A 6 -0.049 5.463 -2.555 1.00 0.00 O ATOM 0 H SER A 6 1.822 2.949 -2.017 1.00 0.00 H new ATOM 0 HA SER A 6 3.005 4.906 -3.838 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.343 6.646 -3.505 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.728 5.309 -4.456 1.00 0.00 H new ATOM 0 HG SER A 6 -0.793 6.024 -2.859 1.00 0.00 H new ATOM 82 N GLY A 7 4.251 4.937 -1.554 1.00 0.00 N ATOM 83 CA GLY A 7 5.002 5.311 -0.333 1.00 0.00 C ATOM 84 C GLY A 7 6.122 4.299 -0.048 1.00 0.00 C ATOM 85 O GLY A 7 7.191 4.377 -0.661 1.00 0.00 O ATOM 0 H GLY A 7 4.820 4.476 -2.264 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.428 6.307 -0.454 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.322 5.356 0.518 1.00 0.00 H new ATOM 89 N LYS A 8 5.878 3.368 0.892 1.00 0.00 N ATOM 90 CA LYS A 8 6.869 2.323 1.274 1.00 0.00 C ATOM 91 C LYS A 8 6.126 1.057 1.799 1.00 0.00 C ATOM 92 O LYS A 8 6.049 0.060 1.075 1.00 0.00 O ATOM 93 CB LYS A 8 7.956 2.902 2.234 1.00 0.00 C ATOM 94 CG LYS A 8 9.120 1.937 2.556 1.00 0.00 C ATOM 95 CD LYS A 8 10.168 2.558 3.506 1.00 0.00 C ATOM 96 CE LYS A 8 11.318 1.612 3.909 1.00 0.00 C ATOM 97 NZ LYS A 8 12.254 1.335 2.797 1.00 0.00 N ATOM 0 H LYS A 8 5.000 3.311 1.409 1.00 0.00 H new ATOM 0 HA LYS A 8 7.430 1.996 0.399 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.367 3.808 1.789 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.476 3.194 3.168 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.719 1.030 3.008 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.608 1.641 1.627 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.593 3.441 3.028 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.662 2.898 4.410 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.869 2.052 4.740 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.899 0.672 4.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.005 0.695 3.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.738 0.889 2.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.678 2.227 2.470 1.00 0.00 H new ATOM 111 N LEU A 9 5.580 1.092 3.034 1.00 0.00 N ATOM 112 CA LEU A 9 4.868 -0.069 3.646 1.00 0.00 C ATOM 113 C LEU A 9 3.383 -0.302 3.214 1.00 0.00 C ATOM 114 O LEU A 9 2.899 -1.421 3.413 1.00 0.00 O ATOM 115 CB LEU A 9 4.990 0.002 5.202 1.00 0.00 C ATOM 116 CG LEU A 9 6.417 0.004 5.828 1.00 0.00 C ATOM 117 CD1 LEU A 9 6.339 0.242 7.347 1.00 0.00 C ATOM 118 CD2 LEU A 9 7.207 -1.289 5.542 1.00 0.00 C ATOM 0 H LEU A 9 5.615 1.914 3.636 1.00 0.00 H new ATOM 0 HA LEU A 9 5.380 -0.943 3.244 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.479 0.905 5.535 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.445 -0.845 5.618 1.00 0.00 H new ATOM 0 HG LEU A 9 6.959 0.821 5.352 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.345 0.240 7.768 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.866 1.205 7.541 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.751 -0.550 7.810 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.192 -1.224 6.005 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.668 -2.143 5.953 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.320 -1.416 4.465 1.00 0.00 H new ATOM 130 N ILE A 10 2.657 0.685 2.636 1.00 0.00 N ATOM 131 CA ILE A 10 1.237 0.508 2.207 1.00 0.00 C ATOM 132 C ILE A 10 1.219 -0.136 0.784 1.00 0.00 C ATOM 133 O ILE A 10 1.489 0.526 -0.220 1.00 0.00 O ATOM 134 CB ILE A 10 0.384 1.820 2.366 1.00 0.00 C ATOM 135 CG1 ILE A 10 0.769 3.025 1.448 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.281 2.275 3.844 1.00 0.00 C ATOM 137 CD1 ILE A 10 -0.171 3.206 0.245 1.00 0.00 C ATOM 0 H ILE A 10 3.028 1.617 2.453 1.00 0.00 H new ATOM 0 HA ILE A 10 0.728 -0.185 2.877 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.596 1.507 2.006 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.766 3.939 2.042 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.787 2.884 1.085 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.317 3.184 3.904 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.192 1.490 4.434 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.279 2.471 4.235 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.157 4.060 -0.347 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.150 2.307 -0.372 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.187 3.379 0.600 1.00 0.00 H new ATOM 149 N ASP A 11 0.948 -1.450 0.733 1.00 0.00 N ATOM 150 CA ASP A 11 0.895 -2.248 -0.520 1.00 0.00 C ATOM 151 C ASP A 11 -0.205 -3.334 -0.301 1.00 0.00 C ATOM 152 O ASP A 11 0.086 -4.428 0.197 1.00 0.00 O ATOM 153 CB ASP A 11 2.312 -2.835 -0.855 1.00 0.00 C ATOM 154 CG ASP A 11 2.981 -2.252 -2.112 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.154 -2.961 -3.106 1.00 0.00 O ATOM 0 H ASP A 11 0.756 -2.003 1.568 1.00 0.00 H new ATOM 0 HA ASP A 11 0.631 -1.646 -1.390 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.969 -2.666 -0.002 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.221 -3.914 -0.978 1.00 0.00 H new ATOM 160 N THR A 12 -1.472 -3.036 -0.667 1.00 0.00 N ATOM 161 CA THR A 12 -2.616 -3.985 -0.503 1.00 0.00 C ATOM 162 C THR A 12 -2.515 -5.235 -1.427 1.00 0.00 C ATOM 163 O THR A 12 -2.101 -5.125 -2.581 1.00 0.00 O ATOM 164 CB THR A 12 -3.980 -3.263 -0.750 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.054 -2.733 -2.074 1.00 0.00 O ATOM 166 CG2 THR A 12 -4.309 -2.135 0.245 1.00 0.00 C ATOM 0 H THR A 12 -1.737 -2.142 -1.081 1.00 0.00 H new ATOM 0 HA THR A 12 -2.565 -4.337 0.527 1.00 0.00 H new ATOM 0 HB THR A 12 -4.722 -4.047 -0.600 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.159 -3.467 -2.715 1.00 0.00 H new ATOM 0 HG21 THR A 12 -5.274 -1.696 -0.009 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.350 -2.542 1.255 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.536 -1.368 0.194 1.00 0.00 H new ATOM 174 N THR A 13 -2.910 -6.420 -0.924 1.00 0.00 N ATOM 175 CA THR A 13 -2.872 -7.683 -1.721 1.00 0.00 C ATOM 176 C THR A 13 -4.088 -7.831 -2.695 1.00 0.00 C ATOM 177 O THR A 13 -3.876 -7.938 -3.906 1.00 0.00 O ATOM 178 CB THR A 13 -2.543 -8.914 -0.824 1.00 0.00 C ATOM 179 OG1 THR A 13 -2.301 -10.047 -1.651 1.00 0.00 O ATOM 180 CG2 THR A 13 -3.579 -9.321 0.241 1.00 0.00 C ATOM 0 H THR A 13 -3.260 -6.540 0.027 1.00 0.00 H new ATOM 0 HA THR A 13 -2.032 -7.627 -2.413 1.00 0.00 H new ATOM 0 HB THR A 13 -1.673 -8.584 -0.257 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.601 -9.833 -2.303 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.216 -10.191 0.788 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.732 -8.494 0.935 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.523 -9.566 -0.245 1.00 0.00 H new ATOM 188 N ALA A 14 -5.336 -7.838 -2.180 1.00 0.00 N ATOM 189 CA ALA A 14 -6.559 -7.967 -3.009 1.00 0.00 C ATOM 190 C ALA A 14 -7.744 -7.278 -2.301 1.00 0.00 C ATOM 191 O ALA A 14 -8.290 -6.268 -2.741 1.00 0.00 O ATOM 192 CB ALA A 14 -6.854 -9.440 -3.363 1.00 0.00 C ATOM 193 OXT ALA A 14 -8.119 -7.909 -1.137 1.00 0.00 O ATOM 0 H ALA A 14 -5.526 -7.755 -1.181 1.00 0.00 H new ATOM 0 HA ALA A 14 -6.397 -7.460 -3.960 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.757 -9.494 -3.971 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.015 -9.855 -3.922 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.998 -10.013 -2.447 1.00 0.00 H new TER 200 ALA A 14