USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 87 hydrogens (9 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 6 B3S H2 : A 6 B3S N : A 5 CYS C :(H bumps) USER MOD Single : A 6 B3S OD : rot 180:sc= -0.16 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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -7.867 11.409 1.896 1.00 0.00 C HETATM 2 O ACE A 1 -9.087 11.540 1.795 1.00 0.00 O HETATM 3 CH3 ACE A 1 -7.071 12.352 2.731 1.00 0.00 C HETATM 0 H1 ACE A 1 -6.563 11.799 3.521 1.00 0.00 H new HETATM 0 H2 ACE A 1 -6.332 12.855 2.107 1.00 0.00 H new HETATM 0 H3 ACE A 1 -7.735 13.093 3.177 1.00 0.00 H new ATOM 7 N ILE A 2 -7.163 10.457 1.301 1.00 0.00 N ATOM 8 CA ILE A 2 -7.809 9.467 0.454 1.00 0.00 C ATOM 9 C ILE A 2 -7.142 8.107 0.669 1.00 0.00 C ATOM 10 O ILE A 2 -5.999 7.901 0.264 1.00 0.00 O ATOM 11 CB ILE A 2 -7.810 9.928 -1.004 1.00 0.00 C ATOM 12 CG1 ILE A 2 -6.422 9.772 -1.629 1.00 0.00 C ATOM 13 CG2 ILE A 2 -8.337 11.359 -1.127 1.00 0.00 C ATOM 14 CD1 ILE A 2 -5.360 10.490 -0.794 1.00 0.00 C ATOM 0 H ILE A 2 -6.152 10.350 1.388 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.858 9.356 0.729 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.490 9.286 -1.565 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.172 8.714 -1.709 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.428 10.176 -2.641 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -8.327 11.662 -2.174 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -9.357 11.405 -0.746 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.703 12.031 -0.549 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.383 10.363 -1.261 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.599 11.552 -0.736 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.340 10.067 0.211 1.00 0.00 H new ATOM 25 N TRP A 3 -7.885 7.214 1.307 1.00 0.00 N ATOM 26 CA TRP A 3 -7.379 5.879 1.580 1.00 0.00 C ATOM 27 C TRP A 3 -7.734 4.986 0.389 1.00 0.00 C ATOM 28 O TRP A 3 -8.906 4.706 0.145 1.00 0.00 O ATOM 29 CB TRP A 3 -7.924 5.349 2.908 1.00 0.00 C ATOM 30 CG TRP A 3 -6.979 5.552 4.094 1.00 0.00 C ATOM 31 CD1 TRP A 3 -6.477 4.621 4.918 1.00 0.00 C ATOM 32 CD2 TRP A 3 -6.439 6.808 4.557 1.00 0.00 C ATOM 33 NE1 TRP A 3 -5.657 5.184 5.875 1.00 0.00 N ATOM 34 CE2 TRP A 3 -5.633 6.555 5.649 1.00 0.00 C ATOM 35 CE3 TRP A 3 -6.625 8.113 4.071 1.00 0.00 C ATOM 36 CZ2 TRP A 3 -4.950 7.559 6.345 1.00 0.00 C ATOM 37 CZ3 TRP A 3 -5.937 9.105 4.778 1.00 0.00 C ATOM 38 CH2 TRP A 3 -5.121 8.868 5.878 1.00 0.00 C ATOM 0 H TRP A 3 -8.832 7.388 1.642 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.295 5.892 1.694 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -8.872 5.843 3.123 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.136 4.285 2.803 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.688 3.564 4.842 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.160 4.685 6.613 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -7.250 8.333 3.218 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.325 7.336 7.197 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.048 10.127 4.446 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.621 9.689 6.370 1.00 0.00 H new ATOM 48 N GLY A 4 -6.698 4.564 -0.322 1.00 0.00 N ATOM 49 CA GLY A 4 -6.885 3.709 -1.481 1.00 0.00 C ATOM 50 C GLY A 4 -5.739 2.702 -1.611 1.00 0.00 C ATOM 51 O GLY A 4 -5.973 1.519 -1.853 1.00 0.00 O ATOM 0 H GLY A 4 -5.727 4.799 -0.117 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.833 3.178 -1.396 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.941 4.319 -2.382 1.00 0.00 H new ATOM 55 N CYS A 5 -4.528 3.209 -1.443 1.00 0.00 N ATOM 56 CA CYS A 5 -3.346 2.369 -1.538 1.00 0.00 C ATOM 57 C CYS A 5 -2.651 2.361 -0.176 1.00 0.00 C ATOM 58 O CYS A 5 -2.593 3.365 0.536 1.00 0.00 O ATOM 59 CB CYS A 5 -2.408 2.837 -2.654 1.00 0.00 C ATOM 60 SG CYS A 5 -1.296 1.542 -3.314 1.00 0.00 S ATOM 0 H CYS A 5 -4.339 4.191 -1.242 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.640 1.353 -1.801 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.009 3.232 -3.473 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.801 3.661 -2.278 1.00 0.00 H new HETATM 64 N B3S A 6 -2.115 1.188 0.180 1.00 0.00 N HETATM 65 OD B3S A 6 -0.937 -1.431 1.229 1.00 0.00 O HETATM 66 CG B3S A 6 -1.461 -0.357 2.014 1.00 0.00 C HETATM 67 CB B3S A 6 -1.232 1.027 1.361 1.00 0.00 C HETATM 68 CA B3S A 6 0.248 1.210 0.943 1.00 0.00 C HETATM 69 C B3S A 6 0.523 2.328 -0.068 1.00 0.00 C HETATM 70 O B3S A 6 0.892 2.018 -1.199 1.00 0.00 O HETATM 0 HG3 B3S A 6 -0.994 -0.371 2.999 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -2.529 -0.511 2.165 1.00 0.00 H new HETATM 0 HD B3S A 6 -1.105 -2.282 1.685 1.00 0.00 H new HETATM 0 HB B3S A 6 -1.475 1.792 2.099 1.00 0.00 H new HETATM 0 HA2 B3S A 6 0.838 1.404 1.839 1.00 0.00 H new HETATM 0 HA1 B3S A 6 0.606 0.270 0.523 1.00 0.00 H new HETATM 0 H B3S A 6 -2.751 0.437 -0.087 1.00 0.00 H new ATOM 77 N GLY A 7 0.357 3.573 0.353 1.00 0.00 N ATOM 78 CA GLY A 7 0.608 4.701 -0.529 1.00 0.00 C ATOM 79 C GLY A 7 2.048 4.682 -1.045 1.00 0.00 C ATOM 80 O GLY A 7 2.461 3.732 -1.708 1.00 0.00 O ATOM 0 H GLY A 7 0.052 3.826 1.293 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.084 4.671 -1.370 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.421 5.633 0.004 1.00 0.00 H new ATOM 84 N LYS A 8 2.774 5.742 -0.721 1.00 0.00 N ATOM 85 CA LYS A 8 4.158 5.859 -1.144 1.00 0.00 C ATOM 86 C LYS A 8 5.046 5.038 -0.206 1.00 0.00 C ATOM 87 O LYS A 8 6.067 5.525 0.274 1.00 0.00 O ATOM 88 CB LYS A 8 4.566 7.331 -1.244 1.00 0.00 C ATOM 89 CG LYS A 8 4.075 7.948 -2.555 1.00 0.00 C ATOM 90 CD LYS A 8 5.114 8.915 -3.128 1.00 0.00 C ATOM 91 CE LYS A 8 5.316 8.678 -4.626 1.00 0.00 C ATOM 92 NZ LYS A 8 5.178 9.947 -5.375 1.00 0.00 N ATOM 0 H LYS A 8 2.429 6.528 -0.170 1.00 0.00 H new ATOM 0 HA LYS A 8 4.285 5.448 -2.145 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.154 7.885 -0.400 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.651 7.416 -1.181 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.869 7.159 -3.278 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.137 8.476 -2.384 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.792 9.943 -2.959 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.062 8.788 -2.605 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.303 8.250 -4.803 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.585 7.954 -4.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.318 9.768 -6.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.227 10.340 -5.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.891 10.626 -5.042 1.00 0.00 H new ATOM 101 N LEU A 9 4.621 3.805 0.028 1.00 0.00 N ATOM 102 CA LEU A 9 5.365 2.911 0.900 1.00 0.00 C ATOM 103 C LEU A 9 5.397 1.512 0.281 1.00 0.00 C ATOM 104 O LEU A 9 6.469 0.945 0.077 1.00 0.00 O ATOM 105 CB LEU A 9 4.787 2.943 2.317 1.00 0.00 C ATOM 106 CG LEU A 9 5.781 3.249 3.439 1.00 0.00 C ATOM 107 CD1 LEU A 9 6.767 4.339 3.016 1.00 0.00 C ATOM 108 CD2 LEU A 9 5.051 3.609 4.735 1.00 0.00 C ATOM 0 H LEU A 9 3.772 3.404 -0.370 1.00 0.00 H new ATOM 0 HA LEU A 9 6.399 3.242 0.994 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.993 3.690 2.348 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.324 1.977 2.521 1.00 0.00 H new ATOM 0 HG LEU A 9 6.362 2.348 3.636 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.462 4.537 3.832 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.322 4.007 2.139 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.220 5.251 2.776 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.780 3.822 5.516 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.429 4.489 4.570 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.423 2.773 5.043 1.00 0.00 H new ATOM 119 N ILE A 10 4.210 0.996 0.001 1.00 0.00 N ATOM 120 CA ILE A 10 4.088 -0.326 -0.590 1.00 0.00 C ATOM 121 C ILE A 10 2.790 -0.402 -1.397 1.00 0.00 C ATOM 122 O ILE A 10 1.786 -0.924 -0.915 1.00 0.00 O ATOM 123 CB ILE A 10 4.209 -1.407 0.486 1.00 0.00 C ATOM 124 CG1 ILE A 10 5.676 -1.730 0.776 1.00 0.00 C ATOM 125 CG2 ILE A 10 3.412 -2.656 0.100 1.00 0.00 C ATOM 126 CD1 ILE A 10 6.415 -2.124 -0.504 1.00 0.00 C ATOM 0 H ILE A 10 3.323 1.470 0.172 1.00 0.00 H new ATOM 0 HA ILE A 10 4.907 -0.509 -1.286 1.00 0.00 H new ATOM 0 HB ILE A 10 3.776 -1.021 1.409 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.160 -0.864 1.228 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.737 -2.543 1.500 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.515 -3.409 0.881 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.360 -2.395 -0.016 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.793 -3.055 -0.840 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.455 -2.348 -0.269 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.943 -3.005 -0.940 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.373 -1.300 -1.216 1.00 0.00 H new ATOM 137 N CYS A 11 2.853 0.125 -2.610 1.00 0.00 N ATOM 138 CA CYS A 11 1.695 0.124 -3.488 1.00 0.00 C ATOM 139 C CYS A 11 1.744 -1.143 -4.345 1.00 0.00 C ATOM 140 O CYS A 11 1.180 -1.180 -5.438 1.00 0.00 O ATOM 141 CB CYS A 11 1.632 1.391 -4.344 1.00 0.00 C ATOM 142 SG CYS A 11 0.322 2.575 -3.866 1.00 0.00 S ATOM 0 H CYS A 11 3.688 0.556 -3.006 1.00 0.00 H new ATOM 0 HA CYS A 11 0.783 0.123 -2.891 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.596 1.897 -4.291 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.480 1.103 -5.384 1.00 0.00 H new ATOM 146 N THR A 12 2.424 -2.150 -3.817 1.00 0.00 N ATOM 147 CA THR A 12 2.554 -3.414 -4.521 1.00 0.00 C ATOM 148 C THR A 12 3.050 -4.506 -3.570 1.00 0.00 C ATOM 149 O THR A 12 3.667 -4.210 -2.547 1.00 0.00 O ATOM 150 CB THR A 12 3.473 -3.195 -5.724 1.00 0.00 C ATOM 151 OG1 THR A 12 2.943 -4.056 -6.727 1.00 0.00 O ATOM 152 CG2 THR A 12 4.887 -3.726 -5.486 1.00 0.00 C ATOM 0 H THR A 12 2.890 -2.116 -2.911 1.00 0.00 H new ATOM 0 HA THR A 12 1.589 -3.761 -4.890 1.00 0.00 H new ATOM 0 HB THR A 12 3.520 -2.131 -5.955 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.479 -3.976 -7.544 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.497 -3.545 -6.371 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.328 -3.215 -4.630 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.845 -4.797 -5.287 1.00 0.00 H new ATOM 160 N THR A 13 2.762 -5.745 -3.939 1.00 0.00 N ATOM 161 CA THR A 13 3.171 -6.881 -3.131 1.00 0.00 C ATOM 162 C THR A 13 3.125 -8.168 -3.959 1.00 0.00 C ATOM 163 O THR A 13 2.063 -8.765 -4.126 1.00 0.00 O ATOM 164 CB THR A 13 2.278 -6.925 -1.890 1.00 0.00 C ATOM 165 OG1 THR A 13 1.013 -6.465 -2.356 1.00 0.00 O ATOM 166 CG2 THR A 13 2.687 -5.891 -0.838 1.00 0.00 C ATOM 0 H THR A 13 2.250 -5.987 -4.787 1.00 0.00 H new ATOM 0 HA THR A 13 4.205 -6.780 -2.801 1.00 0.00 H new ATOM 0 HB THR A 13 2.314 -7.922 -1.452 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.372 -6.463 -1.615 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.021 -5.964 0.022 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.712 -6.081 -0.521 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.619 -4.891 -1.265 1.00 0.00 H new ATOM 174 N ALA A 14 4.289 -8.557 -4.455 1.00 0.00 N ATOM 175 CA ALA A 14 4.396 -9.761 -5.260 1.00 0.00 C ATOM 176 C ALA A 14 4.952 -10.897 -4.400 1.00 0.00 C ATOM 177 O ALA A 14 6.166 -11.024 -4.241 1.00 0.00 O ATOM 178 CB ALA A 14 5.265 -9.480 -6.488 1.00 0.00 C ATOM 0 H ALA A 14 5.168 -8.059 -4.315 1.00 0.00 H new ATOM 0 HA ALA A 14 3.414 -10.070 -5.620 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.345 -10.384 -7.092 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.811 -8.686 -7.081 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.259 -9.169 -6.167 1.00 0.00 H new TER 184 ALA A 14