USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, 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 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 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -148:sc= 0.746 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -8.684 1.276 -5.297 1.00 0.00 C HETATM 2 O ACE A 1 -8.612 0.097 -4.944 1.00 0.00 O HETATM 3 CH3 ACE A 1 -9.456 2.287 -4.455 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.783 3.081 -4.132 1.00 0.00 H new HETATM 0 H2 ACE A 1 -10.263 2.715 -5.050 1.00 0.00 H new HETATM 0 H3 ACE A 1 -9.875 1.788 -3.581 1.00 0.00 H new ATOM 7 N ILE A 2 -8.121 1.768 -6.409 1.00 0.00 N ATOM 8 CA ILE A 2 -7.320 0.935 -7.356 1.00 0.00 C ATOM 9 C ILE A 2 -5.903 1.585 -7.392 1.00 0.00 C ATOM 10 O ILE A 2 -5.666 2.562 -8.109 1.00 0.00 O ATOM 11 CB ILE A 2 -8.014 0.798 -8.762 1.00 0.00 C ATOM 12 CG1 ILE A 2 -9.448 0.182 -8.736 1.00 0.00 C ATOM 13 CG2 ILE A 2 -7.146 0.045 -9.807 1.00 0.00 C ATOM 14 CD1 ILE A 2 -9.589 -1.259 -8.211 1.00 0.00 C ATOM 0 H ILE A 2 -8.199 2.746 -6.688 1.00 0.00 H new ATOM 0 HA ILE A 2 -7.240 -0.101 -7.026 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.120 1.837 -9.073 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -10.081 0.827 -8.126 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -9.846 0.212 -9.750 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.684 -0.014 -10.753 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.209 0.581 -9.956 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.935 -0.962 -9.447 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -10.636 -1.559 -8.249 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -8.996 -1.932 -8.831 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -9.235 -1.307 -7.181 1.00 0.00 H new ATOM 26 N TRP A 3 -4.977 1.030 -6.593 1.00 0.00 N ATOM 27 CA TRP A 3 -3.573 1.510 -6.499 1.00 0.00 C ATOM 28 C TRP A 3 -2.692 0.343 -5.967 1.00 0.00 C ATOM 29 O TRP A 3 -3.011 -0.252 -4.933 1.00 0.00 O ATOM 30 CB TRP A 3 -3.418 2.826 -5.665 1.00 0.00 C ATOM 31 CG TRP A 3 -3.871 2.832 -4.192 1.00 0.00 C ATOM 32 CD1 TRP A 3 -5.134 3.261 -3.728 1.00 0.00 C ATOM 33 CD2 TRP A 3 -3.175 2.441 -3.058 1.00 0.00 C ATOM 34 NE1 TRP A 3 -5.246 3.143 -2.329 1.00 0.00 N ATOM 35 CE2 TRP A 3 -4.023 2.623 -1.935 1.00 0.00 C ATOM 36 CE3 TRP A 3 -1.882 1.882 -2.892 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -3.592 2.223 -0.647 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -1.480 1.494 -1.615 1.00 0.00 C ATOM 39 CH2 TRP A 3 -2.321 1.661 -0.508 1.00 0.00 C ATOM 0 H TRP A 3 -5.174 0.232 -5.989 1.00 0.00 H new ATOM 0 HA TRP A 3 -3.231 1.795 -7.494 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.365 3.108 -5.687 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.969 3.611 -6.183 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.919 3.634 -4.369 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.044 3.385 -1.741 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.222 1.759 -3.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.234 2.350 0.212 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.502 1.057 -1.477 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.981 1.350 0.469 1.00 0.00 H new ATOM 50 N GLY A 4 -1.576 0.024 -6.653 1.00 0.00 N ATOM 51 CA GLY A 4 -0.650 -1.055 -6.217 1.00 0.00 C ATOM 52 C GLY A 4 0.135 -0.720 -4.929 1.00 0.00 C ATOM 53 O GLY A 4 -0.114 -1.327 -3.884 1.00 0.00 O ATOM 0 H GLY A 4 -1.289 0.495 -7.511 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.222 -1.969 -6.055 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.058 -1.260 -7.020 1.00 0.00 H new HETATM 57 N DAB A 5 1.072 0.243 -5.021 1.00 0.00 N HETATM 58 CA DAB A 5 1.884 0.692 -3.859 1.00 0.00 C HETATM 59 C DAB A 5 2.038 2.235 -3.943 1.00 0.00 C HETATM 60 O DAB A 5 2.538 2.767 -4.940 1.00 0.00 O HETATM 61 CB DAB A 5 3.242 -0.066 -3.784 1.00 0.00 C HETATM 62 CG DAB A 5 3.767 -0.313 -2.346 1.00 0.00 C HETATM 63 ND DAB A 5 2.863 -1.146 -1.514 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.742 -0.797 -2.403 1.00 0.00 H new HETATM 0 HG2 DAB A 5 3.916 0.648 -1.854 1.00 0.00 H new HETATM 0 HB3 DAB A 5 3.135 -1.027 -4.287 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.990 0.501 -4.337 1.00 0.00 H new HETATM 0 HA DAB A 5 1.379 0.449 -2.924 1.00 0.00 H new HETATM 0 H DAB A 5 0.727 0.925 -5.696 1.00 0.00 H new ATOM 71 N SER A 6 1.608 2.940 -2.881 1.00 0.00 N ATOM 72 CA SER A 6 1.655 4.427 -2.820 1.00 0.00 C ATOM 73 C SER A 6 2.143 4.883 -1.414 1.00 0.00 C ATOM 74 O SER A 6 1.330 5.073 -0.502 1.00 0.00 O ATOM 75 CB SER A 6 0.258 5.007 -3.165 1.00 0.00 C ATOM 76 OG SER A 6 -0.123 4.704 -4.505 1.00 0.00 O ATOM 0 H SER A 6 1.220 2.507 -2.043 1.00 0.00 H new ATOM 0 HA SER A 6 2.365 4.808 -3.554 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.484 4.603 -2.476 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.268 6.088 -3.025 1.00 0.00 H new ATOM 0 HG SER A 6 -1.008 5.083 -4.687 1.00 0.00 H new ATOM 82 N GLY A 7 3.469 5.052 -1.238 1.00 0.00 N ATOM 83 CA GLY A 7 4.052 5.495 0.050 1.00 0.00 C ATOM 84 C GLY A 7 5.444 4.887 0.279 1.00 0.00 C ATOM 85 O GLY A 7 6.437 5.416 -0.229 1.00 0.00 O ATOM 0 H GLY A 7 4.159 4.889 -1.971 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.123 6.583 0.063 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.390 5.209 0.867 1.00 0.00 H new ATOM 89 N LYS A 8 5.508 3.791 1.057 1.00 0.00 N ATOM 90 CA LYS A 8 6.786 3.092 1.367 1.00 0.00 C ATOM 91 C LYS A 8 6.529 1.557 1.402 1.00 0.00 C ATOM 92 O LYS A 8 6.831 0.885 0.410 1.00 0.00 O ATOM 93 CB LYS A 8 7.465 3.723 2.622 1.00 0.00 C ATOM 94 CG LYS A 8 8.834 3.142 3.049 1.00 0.00 C ATOM 95 CD LYS A 8 9.974 3.335 2.023 1.00 0.00 C ATOM 96 CE LYS A 8 11.350 2.803 2.475 1.00 0.00 C ATOM 97 NZ LYS A 8 11.414 1.325 2.497 1.00 0.00 N ATOM 0 H LYS A 8 4.689 3.362 1.488 1.00 0.00 H new ATOM 0 HA LYS A 8 7.530 3.234 0.584 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.593 4.790 2.437 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.779 3.625 3.463 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.130 3.605 3.990 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.715 2.076 3.241 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.695 2.838 1.094 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.067 4.398 1.800 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.120 3.186 1.805 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.574 3.187 3.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.360 1.023 2.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.699 0.956 3.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.229 0.955 1.543 1.00 0.00 H new ATOM 111 N LEU A 9 6.002 1.001 2.515 1.00 0.00 N ATOM 112 CA LEU A 9 5.714 -0.460 2.641 1.00 0.00 C ATOM 113 C LEU A 9 4.264 -0.692 3.178 1.00 0.00 C ATOM 114 O LEU A 9 4.050 -1.331 4.214 1.00 0.00 O ATOM 115 CB LEU A 9 6.813 -1.157 3.503 1.00 0.00 C ATOM 116 CG LEU A 9 8.253 -1.236 2.917 1.00 0.00 C ATOM 117 CD1 LEU A 9 9.249 -1.715 3.991 1.00 0.00 C ATOM 118 CD2 LEU A 9 8.349 -2.147 1.676 1.00 0.00 C ATOM 0 H LEU A 9 5.763 1.539 3.348 1.00 0.00 H new ATOM 0 HA LEU A 9 5.751 -0.925 1.656 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.869 -0.637 4.459 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.480 -2.174 3.712 1.00 0.00 H new ATOM 0 HG LEU A 9 8.510 -0.226 2.598 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.250 -1.764 3.563 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.246 -1.016 4.828 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.956 -2.704 4.343 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.377 -2.161 1.314 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.044 -3.159 1.943 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.694 -1.766 0.893 1.00 0.00 H new ATOM 130 N ILE A 10 3.265 -0.183 2.433 1.00 0.00 N ATOM 131 CA ILE A 10 1.820 -0.317 2.769 1.00 0.00 C ATOM 132 C ILE A 10 1.085 -0.581 1.421 1.00 0.00 C ATOM 133 O ILE A 10 0.601 0.326 0.741 1.00 0.00 O ATOM 134 CB ILE A 10 1.228 0.867 3.621 1.00 0.00 C ATOM 135 CG1 ILE A 10 1.755 2.307 3.353 1.00 0.00 C ATOM 136 CG2 ILE A 10 1.365 0.577 5.137 1.00 0.00 C ATOM 137 CD1 ILE A 10 1.476 2.892 1.964 1.00 0.00 C ATOM 0 H ILE A 10 3.431 0.339 1.572 1.00 0.00 H new ATOM 0 HA ILE A 10 1.668 -1.153 3.452 1.00 0.00 H new ATOM 0 HB ILE A 10 0.193 0.885 3.280 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.319 2.973 4.097 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.833 2.311 3.514 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.949 1.409 5.706 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.824 -0.337 5.383 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.418 0.455 5.390 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.892 3.897 1.902 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.937 2.261 1.204 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.400 2.934 1.796 1.00 0.00 H new ATOM 149 N ASP A 11 1.028 -1.865 1.040 1.00 0.00 N ATOM 150 CA ASP A 11 0.391 -2.327 -0.224 1.00 0.00 C ATOM 151 C ASP A 11 -0.915 -3.101 0.124 1.00 0.00 C ATOM 152 O ASP A 11 -0.964 -4.334 0.070 1.00 0.00 O ATOM 153 CB ASP A 11 1.440 -3.154 -1.035 1.00 0.00 C ATOM 154 CG ASP A 11 2.623 -2.448 -1.755 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.289 -3.101 -2.561 1.00 0.00 O ATOM 0 H ASP A 11 1.422 -2.624 1.596 1.00 0.00 H new ATOM 0 HA ASP A 11 0.089 -1.498 -0.865 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.871 -3.884 -0.350 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.891 -3.713 -1.793 1.00 0.00 H new ATOM 160 N THR A 12 -1.978 -2.350 0.474 1.00 0.00 N ATOM 161 CA THR A 12 -3.303 -2.929 0.850 1.00 0.00 C ATOM 162 C THR A 12 -4.168 -3.387 -0.367 1.00 0.00 C ATOM 163 O THR A 12 -4.599 -4.543 -0.392 1.00 0.00 O ATOM 164 CB THR A 12 -4.090 -1.981 1.812 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.325 -0.708 1.215 1.00 0.00 O ATOM 166 CG2 THR A 12 -3.421 -1.752 3.180 1.00 0.00 C ATOM 0 H THR A 12 -1.953 -1.331 0.507 1.00 0.00 H new ATOM 0 HA THR A 12 -3.080 -3.847 1.394 1.00 0.00 H new ATOM 0 HB THR A 12 -5.027 -2.509 1.989 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.820 -0.139 1.841 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.038 -1.082 3.779 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.314 -2.706 3.697 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.437 -1.306 3.034 1.00 0.00 H new ATOM 174 N THR A 13 -4.429 -2.497 -1.345 1.00 0.00 N ATOM 175 CA THR A 13 -5.245 -2.808 -2.556 1.00 0.00 C ATOM 176 C THR A 13 -4.352 -2.992 -3.834 1.00 0.00 C ATOM 177 O THR A 13 -3.118 -2.909 -3.787 1.00 0.00 O ATOM 178 CB THR A 13 -6.389 -1.741 -2.646 1.00 0.00 C ATOM 179 OG1 THR A 13 -7.370 -2.152 -3.591 1.00 0.00 O ATOM 180 CG2 THR A 13 -5.954 -0.312 -3.017 1.00 0.00 C ATOM 0 H THR A 13 -4.083 -1.538 -1.326 1.00 0.00 H new ATOM 0 HA THR A 13 -5.731 -3.781 -2.480 1.00 0.00 H new ATOM 0 HB THR A 13 -6.777 -1.691 -1.629 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.762 -1.363 -4.020 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.829 0.338 -3.049 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.253 0.060 -2.270 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.472 -0.321 -3.995 1.00 0.00 H new ATOM 188 N ALA A 14 -5.001 -3.284 -4.976 1.00 0.00 N ATOM 189 CA ALA A 14 -4.326 -3.484 -6.283 1.00 0.00 C ATOM 190 C ALA A 14 -5.015 -2.643 -7.379 1.00 0.00 C ATOM 191 O ALA A 14 -4.419 -1.802 -8.052 1.00 0.00 O ATOM 192 CB ALA A 14 -4.296 -4.985 -6.633 1.00 0.00 C ATOM 193 OXT ALA A 14 -6.349 -2.934 -7.532 1.00 0.00 O ATOM 0 H ALA A 14 -6.014 -3.390 -5.024 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.294 -3.140 -6.217 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.799 -5.125 -7.593 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.752 -5.528 -5.860 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.316 -5.365 -6.693 1.00 0.00 H new TER 200 ALA A 14