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 11 DAB HD2 : A 11 DAB ND : A 5 ASP CG :(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 44:sc= 0.306 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 83:sc= 0.69 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.178 9.970 0.490 1.00 0.00 C HETATM 2 O ACE A 1 8.397 10.341 1.368 1.00 0.00 O HETATM 3 CH3 ACE A 1 10.684 10.017 0.728 1.00 0.00 C HETATM 0 H1 ACE A 1 11.098 9.012 0.640 1.00 0.00 H new HETATM 0 H2 ACE A 1 11.149 10.667 -0.013 1.00 0.00 H new HETATM 0 H3 ACE A 1 10.883 10.405 1.727 1.00 0.00 H new ATOM 7 N ILE A 2 8.791 9.485 -0.699 1.00 0.00 N ATOM 8 CA ILE A 2 7.363 9.364 -1.111 1.00 0.00 C ATOM 9 C ILE A 2 6.688 8.149 -0.386 1.00 0.00 C ATOM 10 O ILE A 2 7.056 6.994 -0.609 1.00 0.00 O ATOM 11 CB ILE A 2 7.179 9.428 -2.681 1.00 0.00 C ATOM 12 CG1 ILE A 2 8.028 8.476 -3.583 1.00 0.00 C ATOM 13 CG2 ILE A 2 7.380 10.881 -3.185 1.00 0.00 C ATOM 14 CD1 ILE A 2 7.546 7.023 -3.681 1.00 0.00 C ATOM 0 H ILE A 2 9.449 9.163 -1.409 1.00 0.00 H new ATOM 0 HA ILE A 2 6.812 10.241 -0.771 1.00 0.00 H new ATOM 0 HB ILE A 2 6.160 9.058 -2.797 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.058 8.895 -4.589 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.052 8.472 -3.208 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.251 10.912 -4.267 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.646 11.535 -2.713 1.00 0.00 H new ATOM 0 HG23 ILE A 2 8.384 11.219 -2.930 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.214 6.461 -4.334 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.545 6.572 -2.688 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.536 7.002 -4.091 1.00 0.00 H new ATOM 26 N TRP A 3 5.743 8.429 0.536 1.00 0.00 N ATOM 27 CA TRP A 3 5.014 7.387 1.310 1.00 0.00 C ATOM 28 C TRP A 3 3.494 7.687 1.203 1.00 0.00 C ATOM 29 O TRP A 3 2.946 8.516 1.940 1.00 0.00 O ATOM 30 CB TRP A 3 5.509 7.327 2.787 1.00 0.00 C ATOM 31 CG TRP A 3 6.611 6.288 3.037 1.00 0.00 C ATOM 32 CD1 TRP A 3 7.964 6.409 2.669 1.00 0.00 C ATOM 33 CD2 TRP A 3 6.506 5.051 3.654 1.00 0.00 C ATOM 34 NE1 TRP A 3 8.716 5.285 3.052 1.00 0.00 N ATOM 35 CE2 TRP A 3 7.791 4.454 3.661 1.00 0.00 C ATOM 36 CE3 TRP A 3 5.400 4.378 4.237 1.00 0.00 C ATOM 37 CZ2 TRP A 3 7.984 3.188 4.260 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.615 3.131 4.824 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.888 2.546 4.835 1.00 0.00 C ATOM 0 H TRP A 3 5.460 9.381 0.769 1.00 0.00 H new ATOM 0 HA TRP A 3 5.212 6.399 0.895 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.880 8.311 3.075 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.661 7.104 3.434 1.00 0.00 H new ATOM 0 HD1 TRP A 3 8.376 7.264 2.153 1.00 0.00 H new ATOM 0 HE1 TRP A 3 9.713 5.120 2.913 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.415 4.821 4.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.961 2.727 4.272 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 4.786 2.608 5.278 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.023 1.579 5.298 1.00 0.00 H new ATOM 50 N GLY A 4 2.831 6.995 0.267 1.00 0.00 N ATOM 51 CA GLY A 4 1.376 7.144 0.035 1.00 0.00 C ATOM 52 C GLY A 4 0.846 5.911 -0.708 1.00 0.00 C ATOM 53 O GLY A 4 0.786 5.915 -1.941 1.00 0.00 O ATOM 0 H GLY A 4 3.279 6.318 -0.351 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.856 7.260 0.986 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.180 8.044 -0.547 1.00 0.00 H new ATOM 57 N ASP A 5 0.474 4.861 0.048 1.00 0.00 N ATOM 58 CA ASP A 5 -0.035 3.587 -0.528 1.00 0.00 C ATOM 59 C ASP A 5 -1.187 3.040 0.361 1.00 0.00 C ATOM 60 O ASP A 5 -0.983 2.734 1.542 1.00 0.00 O ATOM 61 CB ASP A 5 1.101 2.527 -0.628 1.00 0.00 C ATOM 62 CG ASP A 5 2.188 2.800 -1.685 1.00 0.00 C ATOM 63 OD1 ASP A 5 1.939 2.579 -2.873 1.00 0.00 O ATOM 0 H ASP A 5 0.514 4.864 1.067 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.407 3.785 -1.533 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.582 2.446 0.347 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.649 1.558 -0.842 1.00 0.00 H new ATOM 68 N SER A 6 -2.389 2.889 -0.229 1.00 0.00 N ATOM 69 CA SER A 6 -3.589 2.367 0.468 1.00 0.00 C ATOM 70 C SER A 6 -3.671 0.814 0.336 1.00 0.00 C ATOM 71 O SER A 6 -4.387 0.271 -0.512 1.00 0.00 O ATOM 72 CB SER A 6 -4.848 3.111 -0.043 1.00 0.00 C ATOM 73 OG SER A 6 -5.089 2.886 -1.431 1.00 0.00 O ATOM 0 H SER A 6 -2.559 3.126 -1.206 1.00 0.00 H new ATOM 0 HA SER A 6 -3.521 2.564 1.538 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.716 2.786 0.531 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.731 4.180 0.134 1.00 0.00 H new ATOM 0 HG SER A 6 -4.960 1.936 -1.636 1.00 0.00 H new ATOM 79 N GLY A 7 -2.912 0.123 1.200 1.00 0.00 N ATOM 80 CA GLY A 7 -2.835 -1.356 1.216 1.00 0.00 C ATOM 81 C GLY A 7 -1.397 -1.789 1.543 1.00 0.00 C ATOM 82 O GLY A 7 -1.080 -2.051 2.706 1.00 0.00 O ATOM 0 H GLY A 7 -2.332 0.569 1.910 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.525 -1.759 1.957 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.136 -1.757 0.248 1.00 0.00 H new ATOM 86 N LYS A 8 -0.532 -1.846 0.510 1.00 0.00 N ATOM 87 CA LYS A 8 0.895 -2.220 0.659 1.00 0.00 C ATOM 88 C LYS A 8 1.703 -0.955 1.089 1.00 0.00 C ATOM 89 O LYS A 8 2.181 -0.197 0.241 1.00 0.00 O ATOM 90 CB LYS A 8 1.378 -2.835 -0.687 1.00 0.00 C ATOM 91 CG LYS A 8 2.815 -3.421 -0.660 1.00 0.00 C ATOM 92 CD LYS A 8 3.693 -3.096 -1.889 1.00 0.00 C ATOM 93 CE LYS A 8 4.116 -1.613 -1.988 1.00 0.00 C ATOM 94 NZ LYS A 8 5.082 -1.397 -3.084 1.00 0.00 N ATOM 0 H LYS A 8 -0.800 -1.635 -0.451 1.00 0.00 H new ATOM 0 HA LYS A 8 1.046 -2.971 1.435 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.685 -3.624 -0.978 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.329 -2.067 -1.459 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.321 -3.053 0.233 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.744 -4.504 -0.563 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.588 -3.717 -1.857 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.149 -3.369 -2.793 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.235 -0.992 -2.151 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.559 -1.296 -1.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.345 -0.391 -3.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.933 -1.971 -2.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.650 -1.676 -3.988 1.00 0.00 H new ATOM 108 N LEU A 9 1.866 -0.750 2.410 1.00 0.00 N ATOM 109 CA LEU A 9 2.580 0.428 2.976 1.00 0.00 C ATOM 110 C LEU A 9 4.134 0.287 3.008 1.00 0.00 C ATOM 111 O LEU A 9 4.753 0.089 4.057 1.00 0.00 O ATOM 112 CB LEU A 9 1.920 0.888 4.313 1.00 0.00 C ATOM 113 CG LEU A 9 1.966 -0.012 5.586 1.00 0.00 C ATOM 114 CD1 LEU A 9 1.643 0.827 6.840 1.00 0.00 C ATOM 115 CD2 LEU A 9 1.012 -1.224 5.535 1.00 0.00 C ATOM 0 H LEU A 9 1.510 -1.390 3.120 1.00 0.00 H new ATOM 0 HA LEU A 9 2.449 1.253 2.276 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.374 1.842 4.581 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.869 1.084 4.099 1.00 0.00 H new ATOM 0 HG LEU A 9 2.980 -0.409 5.629 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.678 0.189 7.723 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.376 1.627 6.941 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.647 1.258 6.743 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.104 -1.799 6.457 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.015 -0.875 5.426 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.272 -1.856 4.686 1.00 0.00 H new ATOM 127 N ILE A 10 4.748 0.402 1.818 1.00 0.00 N ATOM 128 CA ILE A 10 6.223 0.336 1.619 1.00 0.00 C ATOM 129 C ILE A 10 6.557 0.930 0.209 1.00 0.00 C ATOM 130 O ILE A 10 6.943 0.199 -0.709 1.00 0.00 O ATOM 131 CB ILE A 10 6.880 -1.058 1.972 1.00 0.00 C ATOM 132 CG1 ILE A 10 8.434 -1.078 1.927 1.00 0.00 C ATOM 133 CG2 ILE A 10 6.338 -2.270 1.175 1.00 0.00 C ATOM 134 CD1 ILE A 10 9.121 -0.066 2.854 1.00 0.00 C ATOM 0 H ILE A 10 4.234 0.546 0.949 1.00 0.00 H new ATOM 0 HA ILE A 10 6.717 0.962 2.362 1.00 0.00 H new ATOM 0 HB ILE A 10 6.564 -1.174 3.009 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.778 -2.079 2.188 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.756 -0.887 0.903 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.855 -3.175 1.493 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.269 -2.378 1.359 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.508 -2.111 0.110 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.203 -0.156 2.753 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.813 0.944 2.582 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.836 -0.266 3.887 1.00 0.00 H new HETATM 146 N DAB A 11 6.403 2.263 0.039 1.00 0.00 N HETATM 147 CA DAB A 11 6.713 2.955 -1.252 1.00 0.00 C HETATM 148 C DAB A 11 8.222 3.348 -1.401 1.00 0.00 C HETATM 149 O DAB A 11 8.742 3.196 -2.511 1.00 0.00 O HETATM 150 CB DAB A 11 5.745 4.135 -1.568 1.00 0.00 C HETATM 151 CG DAB A 11 4.390 3.765 -2.209 1.00 0.00 C HETATM 152 ND DAB A 11 3.367 3.286 -1.257 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.000 4.639 -2.731 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.558 2.993 -2.960 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.586 3.222 -0.263 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.548 4.672 -0.640 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.259 4.828 -2.234 1.00 0.00 H new HETATM 0 HA DAB A 11 6.528 2.208 -2.024 1.00 0.00 H new ATOM 160 N THR A 12 8.919 3.862 -0.356 1.00 0.00 N ATOM 161 CA THR A 12 10.358 4.220 -0.426 1.00 0.00 C ATOM 162 C THR A 12 11.081 3.328 0.626 1.00 0.00 C ATOM 163 O THR A 12 11.063 3.622 1.826 1.00 0.00 O ATOM 164 CB THR A 12 10.602 5.748 -0.237 1.00 0.00 C ATOM 165 OG1 THR A 12 9.863 6.487 -1.202 1.00 0.00 O ATOM 166 CG2 THR A 12 12.075 6.167 -0.396 1.00 0.00 C ATOM 0 H THR A 12 8.500 4.039 0.557 1.00 0.00 H new ATOM 0 HA THR A 12 10.767 4.025 -1.417 1.00 0.00 H new ATOM 0 HB THR A 12 10.285 5.961 0.784 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.942 6.606 -0.888 1.00 0.00 H new ATOM 0 HG21 THR A 12 12.165 7.244 -0.251 1.00 0.00 H new ATOM 0 HG22 THR A 12 12.683 5.649 0.346 1.00 0.00 H new ATOM 0 HG23 THR A 12 12.422 5.906 -1.396 1.00 0.00 H new ATOM 174 N THR A 13 11.715 2.236 0.158 1.00 0.00 N ATOM 175 CA THR A 13 12.449 1.283 1.036 1.00 0.00 C ATOM 176 C THR A 13 13.915 1.767 1.266 1.00 0.00 C ATOM 177 O THR A 13 14.703 1.871 0.320 1.00 0.00 O ATOM 178 CB THR A 13 12.315 -0.176 0.501 1.00 0.00 C ATOM 179 OG1 THR A 13 12.866 -1.079 1.453 1.00 0.00 O ATOM 180 CG2 THR A 13 12.941 -0.499 -0.870 1.00 0.00 C ATOM 0 H THR A 13 11.738 1.984 -0.830 1.00 0.00 H new ATOM 0 HA THR A 13 11.994 1.265 2.026 1.00 0.00 H new ATOM 0 HB THR A 13 11.241 -0.288 0.351 1.00 0.00 H new ATOM 0 HG1 THR A 13 12.782 -1.997 1.120 1.00 0.00 H new ATOM 0 HG21 THR A 13 12.769 -1.548 -1.110 1.00 0.00 H new ATOM 0 HG22 THR A 13 12.484 0.128 -1.635 1.00 0.00 H new ATOM 0 HG23 THR A 13 14.013 -0.306 -0.835 1.00 0.00 H new ATOM 188 N ALA A 14 14.257 2.068 2.532 1.00 0.00 N ATOM 189 CA ALA A 14 15.608 2.545 2.916 1.00 0.00 C ATOM 190 C ALA A 14 15.986 1.931 4.280 1.00 0.00 C ATOM 191 O ALA A 14 15.440 2.223 5.346 1.00 0.00 O ATOM 192 CB ALA A 14 15.632 4.086 2.954 1.00 0.00 C ATOM 193 OXT ALA A 14 16.999 1.014 4.172 1.00 0.00 O ATOM 0 H ALA A 14 13.612 1.990 3.318 1.00 0.00 H new ATOM 0 HA ALA A 14 16.346 2.227 2.179 1.00 0.00 H new ATOM 0 HB1 ALA A 14 16.628 4.428 3.237 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.380 4.478 1.969 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.905 4.443 3.683 1.00 0.00 H new TER 200 ALA A 14