USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 hydrogens (8 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 SET HG : A 11 SET OG : A 11 SET CB :(short bond) USER MOD NoAdj-H: A 11 SET HB3 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HB2 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HA : A 11 SET CA : A 11 SET N :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET NT : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET NT : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot 77:sc= 0.439 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -41:sc= 0.461 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.398 -2.186 -3.614 1.00 0.00 C HETATM 2 O ACE A 1 0.758 -2.022 -4.007 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.688 -2.340 -2.127 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.359 -1.544 -1.803 1.00 0.00 H new HETATM 0 H2 ACE A 1 -1.158 -3.307 -1.946 1.00 0.00 H new HETATM 0 H3 ACE A 1 0.245 -2.279 -1.566 1.00 0.00 H new ATOM 7 N ILE A 2 -1.461 -2.255 -4.422 1.00 0.00 N ATOM 8 CA ILE A 2 -1.374 -2.118 -5.910 1.00 0.00 C ATOM 9 C ILE A 2 -2.576 -1.291 -6.470 1.00 0.00 C ATOM 10 O ILE A 2 -2.344 -0.262 -7.111 1.00 0.00 O ATOM 11 CB ILE A 2 -1.106 -3.456 -6.702 1.00 0.00 C ATOM 12 CG1 ILE A 2 -2.059 -4.644 -6.362 1.00 0.00 C ATOM 13 CG2 ILE A 2 0.377 -3.892 -6.600 1.00 0.00 C ATOM 14 CD1 ILE A 2 -2.072 -5.795 -7.382 1.00 0.00 C ATOM 0 H ILE A 2 -2.410 -2.406 -4.081 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.463 -1.549 -6.095 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.339 -3.200 -7.736 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.776 -5.047 -5.389 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.073 -4.257 -6.264 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.523 -4.817 -7.158 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.015 -3.112 -7.016 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.638 -4.054 -5.554 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.766 -6.567 -7.050 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.388 -5.416 -8.354 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.071 -6.218 -7.466 1.00 0.00 H new ATOM 26 N TRP A 3 -3.836 -1.719 -6.241 1.00 0.00 N ATOM 27 CA TRP A 3 -5.049 -1.010 -6.744 1.00 0.00 C ATOM 28 C TRP A 3 -5.579 0.045 -5.727 1.00 0.00 C ATOM 29 O TRP A 3 -5.560 1.238 -6.045 1.00 0.00 O ATOM 30 CB TRP A 3 -6.139 -2.022 -7.210 1.00 0.00 C ATOM 31 CG TRP A 3 -5.747 -2.931 -8.385 1.00 0.00 C ATOM 32 CD1 TRP A 3 -5.506 -4.320 -8.316 1.00 0.00 C ATOM 33 CD2 TRP A 3 -5.530 -2.583 -9.706 1.00 0.00 C ATOM 34 NE1 TRP A 3 -5.139 -4.850 -9.568 1.00 0.00 N ATOM 35 CE2 TRP A 3 -5.158 -3.753 -10.415 1.00 0.00 C ATOM 36 CE3 TRP A 3 -5.607 -1.333 -10.371 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -4.858 -3.680 -11.796 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -5.308 -1.285 -11.733 1.00 0.00 C ATOM 39 CH2 TRP A 3 -4.940 -2.440 -12.436 1.00 0.00 C ATOM 0 H TRP A 3 -4.048 -2.561 -5.706 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.760 -0.439 -7.626 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.410 -2.652 -6.362 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.032 -1.463 -7.490 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.593 -4.905 -7.413 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -4.912 -5.817 -9.798 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.890 -0.439 -9.836 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.571 -4.565 -12.345 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -5.361 -0.341 -12.255 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.716 -2.371 -13.490 1.00 0.00 H new ATOM 50 N GLY A 4 -6.046 -0.373 -4.530 1.00 0.00 N ATOM 51 CA GLY A 4 -6.566 0.559 -3.500 1.00 0.00 C ATOM 52 C GLY A 4 -5.458 1.040 -2.545 1.00 0.00 C ATOM 53 O GLY A 4 -4.660 1.904 -2.921 1.00 0.00 O ATOM 0 H GLY A 4 -6.074 -1.354 -4.251 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.023 1.420 -3.988 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.350 0.064 -2.926 1.00 0.00 H new ATOM 57 N ASP A 5 -5.427 0.499 -1.312 1.00 0.00 N ATOM 58 CA ASP A 5 -4.402 0.871 -0.295 1.00 0.00 C ATOM 59 C ASP A 5 -4.141 -0.311 0.713 1.00 0.00 C ATOM 60 O ASP A 5 -5.000 -1.181 0.897 1.00 0.00 O ATOM 61 CB ASP A 5 -4.831 2.188 0.435 1.00 0.00 C ATOM 62 CG ASP A 5 -3.689 2.884 1.198 1.00 0.00 C ATOM 63 OD1 ASP A 5 -3.581 2.759 2.421 1.00 0.00 O ATOM 0 H ASP A 5 -6.097 -0.198 -0.988 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.455 1.060 -0.800 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.238 2.882 -0.300 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.634 1.958 1.135 1.00 0.00 H new ATOM 68 N SER A 6 -2.969 -0.335 1.396 1.00 0.00 N ATOM 69 CA SER A 6 -2.618 -1.397 2.382 1.00 0.00 C ATOM 70 C SER A 6 -3.186 -1.115 3.811 1.00 0.00 C ATOM 71 O SER A 6 -3.982 -1.921 4.302 1.00 0.00 O ATOM 72 CB SER A 6 -1.085 -1.621 2.392 1.00 0.00 C ATOM 73 OG SER A 6 -0.603 -2.023 1.114 1.00 0.00 O ATOM 0 H SER A 6 -2.244 0.373 1.283 1.00 0.00 H new ATOM 0 HA SER A 6 -3.100 -2.321 2.062 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.585 -0.702 2.697 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.833 -2.381 3.131 1.00 0.00 H new ATOM 0 HG SER A 6 -0.557 -1.244 0.522 1.00 0.00 H new ATOM 79 N GLY A 7 -2.787 -0.006 4.472 1.00 0.00 N ATOM 80 CA GLY A 7 -3.259 0.353 5.833 1.00 0.00 C ATOM 81 C GLY A 7 -2.223 0.091 6.949 1.00 0.00 C ATOM 82 O GLY A 7 -2.496 -0.683 7.869 1.00 0.00 O ATOM 0 H GLY A 7 -2.129 0.667 4.079 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.531 1.408 5.845 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.165 -0.212 6.053 1.00 0.00 H new ATOM 86 N LYS A 8 -1.050 0.749 6.865 1.00 0.00 N ATOM 87 CA LYS A 8 0.052 0.611 7.859 1.00 0.00 C ATOM 88 C LYS A 8 1.011 1.833 7.706 1.00 0.00 C ATOM 89 O LYS A 8 1.049 2.687 8.596 1.00 0.00 O ATOM 90 CB LYS A 8 0.752 -0.785 7.780 1.00 0.00 C ATOM 91 CG LYS A 8 1.852 -1.078 8.828 1.00 0.00 C ATOM 92 CD LYS A 8 1.346 -1.175 10.283 1.00 0.00 C ATOM 93 CE LYS A 8 2.468 -1.531 11.275 1.00 0.00 C ATOM 94 NZ LYS A 8 1.948 -1.608 12.656 1.00 0.00 N ATOM 0 H LYS A 8 -0.832 1.395 6.106 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.349 0.632 8.872 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.015 -1.554 7.869 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.193 -0.888 6.788 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.345 -2.014 8.566 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.607 -0.294 8.772 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.898 -0.225 10.572 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.561 -1.929 10.342 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.915 -2.485 10.997 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.258 -0.782 11.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.723 -1.849 13.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.543 -0.689 12.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.211 -2.340 12.709 1.00 0.00 H new ATOM 108 N LEU A 9 1.787 1.900 6.603 1.00 0.00 N ATOM 109 CA LEU A 9 2.737 3.011 6.321 1.00 0.00 C ATOM 110 C LEU A 9 2.620 3.357 4.806 1.00 0.00 C ATOM 111 O LEU A 9 2.022 4.383 4.470 1.00 0.00 O ATOM 112 CB LEU A 9 4.162 2.653 6.847 1.00 0.00 C ATOM 113 CG LEU A 9 5.259 3.744 6.699 1.00 0.00 C ATOM 114 CD1 LEU A 9 4.988 4.995 7.559 1.00 0.00 C ATOM 115 CD2 LEU A 9 6.645 3.165 7.046 1.00 0.00 C ATOM 0 H LEU A 9 1.776 1.184 5.876 1.00 0.00 H new ATOM 0 HA LEU A 9 2.494 3.926 6.862 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.079 2.396 7.903 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.501 1.758 6.326 1.00 0.00 H new ATOM 0 HG LEU A 9 5.238 4.060 5.656 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.790 5.719 7.411 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.038 5.440 7.264 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.945 4.711 8.611 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.402 3.942 6.937 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.641 2.804 8.074 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.873 2.339 6.372 1.00 0.00 H new ATOM 127 N ILE A 10 3.167 2.514 3.901 1.00 0.00 N ATOM 128 CA ILE A 10 3.094 2.728 2.426 1.00 0.00 C ATOM 129 C ILE A 10 1.748 2.127 1.908 1.00 0.00 C ATOM 130 O ILE A 10 1.517 0.915 1.989 1.00 0.00 O ATOM 131 CB ILE A 10 4.393 2.215 1.704 1.00 0.00 C ATOM 132 CG1 ILE A 10 4.443 2.536 0.182 1.00 0.00 C ATOM 133 CG2 ILE A 10 4.703 0.707 1.903 1.00 0.00 C ATOM 134 CD1 ILE A 10 4.440 4.024 -0.203 1.00 0.00 C ATOM 0 H ILE A 10 3.671 1.667 4.165 1.00 0.00 H new ATOM 0 HA ILE A 10 3.077 3.790 2.180 1.00 0.00 H new ATOM 0 HB ILE A 10 5.168 2.787 2.213 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.340 2.077 -0.235 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.588 2.058 -0.296 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.617 0.450 1.367 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.834 0.500 2.965 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.876 0.111 1.517 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.477 4.119 -1.288 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.531 4.495 0.172 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.310 4.515 0.234 1.00 0.00 H new HETATM 146 N SET A 11 0.870 2.994 1.369 1.00 0.00 N HETATM 147 CA SET A 11 -0.466 2.585 0.864 1.00 0.00 C HETATM 148 CB SET A 11 -0.444 1.783 -0.479 1.00 0.00 C HETATM 149 OG SET A 11 -0.576 0.556 -0.435 1.00 0.00 O HETATM 150 NT SET A 11 -2.801 3.534 0.436 1.00 0.00 N HETATM 151 C SET A 11 -1.417 3.826 0.916 1.00 0.00 C HETATM 0 HA SET A 11 -0.883 1.826 1.526 1.00 0.00 H new ATOM 157 N THR A 12 -0.286 2.445 -1.643 1.00 0.00 N ATOM 158 CA THR A 12 -0.317 1.762 -2.976 1.00 0.00 C ATOM 159 C THR A 12 1.027 1.188 -3.550 1.00 0.00 C ATOM 160 O THR A 12 1.154 1.059 -4.773 1.00 0.00 O ATOM 161 CB THR A 12 -1.126 2.673 -3.956 1.00 0.00 C ATOM 162 OG1 THR A 12 -1.500 1.924 -5.108 1.00 0.00 O ATOM 163 CG2 THR A 12 -0.421 3.958 -4.434 1.00 0.00 C ATOM 0 HA THR A 12 -0.826 0.809 -2.831 1.00 0.00 H new ATOM 0 HB THR A 12 -1.981 3.003 -3.365 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.754 1.350 -5.381 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.080 4.506 -5.108 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.181 4.583 -3.574 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.497 3.695 -4.959 1.00 0.00 H new ATOM 171 N THR A 13 2.010 0.812 -2.707 1.00 0.00 N ATOM 172 CA THR A 13 3.303 0.223 -3.168 1.00 0.00 C ATOM 173 C THR A 13 3.748 -0.793 -2.071 1.00 0.00 C ATOM 174 O THR A 13 4.548 -0.468 -1.189 1.00 0.00 O ATOM 175 CB THR A 13 4.362 1.318 -3.518 1.00 0.00 C ATOM 176 OG1 THR A 13 3.861 2.185 -4.530 1.00 0.00 O ATOM 177 CG2 THR A 13 5.699 0.767 -4.045 1.00 0.00 C ATOM 0 H THR A 13 1.940 0.903 -1.693 1.00 0.00 H new ATOM 0 HA THR A 13 3.187 -0.309 -4.112 1.00 0.00 H new ATOM 0 HB THR A 13 4.545 1.830 -2.573 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.533 2.867 -4.739 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.374 1.595 -4.262 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.149 0.121 -3.291 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.523 0.194 -4.955 1.00 0.00 H new ATOM 185 N ALA A 14 3.212 -2.028 -2.136 1.00 0.00 N ATOM 186 CA ALA A 14 3.530 -3.107 -1.171 1.00 0.00 C ATOM 187 C ALA A 14 3.272 -4.464 -1.858 1.00 0.00 C ATOM 188 O ALA A 14 2.162 -4.851 -2.229 1.00 0.00 O ATOM 189 CB ALA A 14 2.700 -2.972 0.123 1.00 0.00 C ATOM 190 OXT ALA A 14 4.421 -5.194 -2.013 1.00 0.00 O ATOM 0 H ALA A 14 2.547 -2.308 -2.857 1.00 0.00 H new ATOM 0 HA ALA A 14 4.577 -3.034 -0.877 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.959 -3.780 0.807 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.915 -2.013 0.595 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.638 -3.027 -0.118 1.00 0.00 H new TER 197 ALA A 14