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 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 7:sc= 0.668 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -6.860 8.840 3.742 1.00 0.00 C HETATM 2 O ACE A 1 -6.859 7.662 4.095 1.00 0.00 O HETATM 3 CH3 ACE A 1 -6.770 9.933 4.750 1.00 0.00 C HETATM 0 H1 ACE A 1 -5.879 10.532 4.559 1.00 0.00 H new HETATM 0 H2 ACE A 1 -7.654 10.566 4.680 1.00 0.00 H new HETATM 0 H3 ACE A 1 -6.710 9.502 5.749 1.00 0.00 H new ATOM 7 N ILE A 2 -6.938 9.245 2.483 1.00 0.00 N ATOM 8 CA ILE A 2 -7.031 8.288 1.393 1.00 0.00 C ATOM 9 C ILE A 2 -6.204 8.789 0.207 1.00 0.00 C ATOM 10 O ILE A 2 -6.575 9.765 -0.444 1.00 0.00 O ATOM 11 CB ILE A 2 -8.495 8.008 1.048 1.00 0.00 C ATOM 12 CG1 ILE A 2 -9.107 9.175 0.269 1.00 0.00 C ATOM 13 CG2 ILE A 2 -9.300 7.674 2.306 1.00 0.00 C ATOM 14 CD1 ILE A 2 -8.928 10.492 1.026 1.00 0.00 C ATOM 0 H ILE A 2 -6.939 10.223 2.193 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.610 7.328 1.693 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.532 7.133 0.400 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.637 9.248 -0.712 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -10.168 8.989 0.101 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -10.337 7.479 2.033 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -8.878 6.790 2.784 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -9.259 8.515 2.998 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -9.371 11.305 0.451 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -9.419 10.424 1.997 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -7.865 10.687 1.170 1.00 0.00 H new ATOM 25 N TRP A 3 -5.100 8.099 -0.038 1.00 0.00 N ATOM 26 CA TRP A 3 -4.219 8.462 -1.134 1.00 0.00 C ATOM 27 C TRP A 3 -3.739 7.172 -1.803 1.00 0.00 C ATOM 28 O TRP A 3 -3.086 6.346 -1.168 1.00 0.00 O ATOM 29 CB TRP A 3 -3.069 9.345 -0.644 1.00 0.00 C ATOM 30 CG TRP A 3 -3.057 10.748 -1.256 1.00 0.00 C ATOM 31 CD1 TRP A 3 -3.573 11.142 -2.427 1.00 0.00 C ATOM 32 CD2 TRP A 3 -2.476 11.934 -0.674 1.00 0.00 C ATOM 33 NE1 TRP A 3 -3.369 12.489 -2.643 1.00 0.00 N ATOM 34 CE2 TRP A 3 -2.680 12.986 -1.543 1.00 0.00 C ATOM 35 CE3 TRP A 3 -1.800 12.112 0.547 1.00 0.00 C ATOM 36 CZ2 TRP A 3 -2.240 14.290 -1.284 1.00 0.00 C ATOM 37 CZ3 TRP A 3 -1.367 13.420 0.789 1.00 0.00 C ATOM 38 CH2 TRP A 3 -1.564 14.491 -0.075 1.00 0.00 C ATOM 0 H TRP A 3 -4.796 7.290 0.504 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.751 9.060 -1.874 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -3.129 9.433 0.441 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -2.124 8.852 -0.872 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.085 10.487 -3.116 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.669 13.022 -3.459 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.629 11.303 1.242 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.413 15.097 -1.980 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.842 13.611 1.713 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.197 15.473 0.185 1.00 0.00 H new ATOM 48 N GLY A 4 -4.081 7.040 -3.076 1.00 0.00 N ATOM 49 CA GLY A 4 -3.694 5.865 -3.837 1.00 0.00 C ATOM 50 C GLY A 4 -4.113 4.582 -3.117 1.00 0.00 C ATOM 51 O GLY A 4 -5.211 4.073 -3.337 1.00 0.00 O ATOM 0 H GLY A 4 -4.622 7.728 -3.600 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.155 5.899 -4.824 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.615 5.865 -3.989 1.00 0.00 H new ATOM 55 N CYS A 5 -3.217 4.097 -2.271 1.00 0.00 N ATOM 56 CA CYS A 5 -3.480 2.883 -1.517 1.00 0.00 C ATOM 57 C CYS A 5 -2.588 2.887 -0.274 1.00 0.00 C ATOM 58 O CYS A 5 -2.079 3.919 0.165 1.00 0.00 O ATOM 59 CB CYS A 5 -3.266 1.630 -2.369 1.00 0.00 C ATOM 60 SG CYS A 5 -1.552 0.989 -2.374 1.00 0.00 S ATOM 0 H CYS A 5 -2.308 4.523 -2.091 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.526 2.861 -1.212 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.931 0.845 -2.009 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.559 1.851 -3.395 1.00 0.00 H new HETATM 64 N B3S A 6 -2.406 1.690 0.295 1.00 0.00 N HETATM 65 OD B3S A 6 -2.542 0.473 3.363 1.00 0.00 O HETATM 66 CG B3S A 6 -1.802 0.180 2.177 1.00 0.00 C HETATM 67 CB B3S A 6 -1.423 1.453 1.381 1.00 0.00 C HETATM 68 CA B3S A 6 0.003 1.335 0.785 1.00 0.00 C HETATM 69 C B3S A 6 0.377 2.385 -0.266 1.00 0.00 C HETATM 70 O B3S A 6 0.714 2.002 -1.384 1.00 0.00 O HETATM 0 HG3 B3S A 6 -2.390 -0.480 1.540 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -0.894 -0.361 2.444 1.00 0.00 H new HETATM 0 HD B3S A 6 -2.758 -0.362 3.828 1.00 0.00 H new HETATM 0 HB B3S A 6 -1.438 2.298 2.070 1.00 0.00 H new HETATM 0 HA2 B3S A 6 0.723 1.393 1.601 1.00 0.00 H new HETATM 0 HA1 B3S A 6 0.108 0.347 0.337 1.00 0.00 H new HETATM 0 H B3S A 6 -3.190 1.050 0.168 1.00 0.00 H new ATOM 77 N GLY A 7 0.323 3.656 0.109 1.00 0.00 N ATOM 78 CA GLY A 7 0.674 4.722 -0.814 1.00 0.00 C ATOM 79 C GLY A 7 2.183 4.758 -1.062 1.00 0.00 C ATOM 80 O GLY A 7 2.759 3.787 -1.552 1.00 0.00 O ATOM 0 H GLY A 7 0.042 3.970 1.038 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.150 4.577 -1.759 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.345 5.680 -0.411 1.00 0.00 H new ATOM 84 N LYS A 8 2.782 5.887 -0.713 1.00 0.00 N ATOM 85 CA LYS A 8 4.213 6.062 -0.891 1.00 0.00 C ATOM 86 C LYS A 8 4.959 5.172 0.105 1.00 0.00 C ATOM 87 O LYS A 8 5.726 5.666 0.930 1.00 0.00 O ATOM 88 CB LYS A 8 4.589 7.542 -0.796 1.00 0.00 C ATOM 89 CG LYS A 8 5.494 7.955 -1.958 1.00 0.00 C ATOM 90 CD LYS A 8 4.744 7.882 -3.289 1.00 0.00 C ATOM 91 CE LYS A 8 5.344 8.851 -4.310 1.00 0.00 C ATOM 92 NZ LYS A 8 4.872 8.524 -5.674 1.00 0.00 N ATOM 0 H LYS A 8 2.302 6.690 -0.307 1.00 0.00 H new ATOM 0 HA LYS A 8 4.514 5.745 -1.890 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.685 8.151 -0.800 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.097 7.732 0.150 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.859 8.970 -1.797 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.368 7.304 -1.992 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.786 6.865 -3.679 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.692 8.120 -3.131 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.064 9.874 -4.057 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.432 8.800 -4.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.288 9.191 -6.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.160 7.555 -5.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.835 8.596 -5.709 1.00 0.00 H new ATOM 101 N LEU A 9 4.709 3.876 -0.004 1.00 0.00 N ATOM 102 CA LEU A 9 5.348 2.913 0.876 1.00 0.00 C ATOM 103 C LEU A 9 5.429 1.558 0.170 1.00 0.00 C ATOM 104 O LEU A 9 6.511 1.122 -0.219 1.00 0.00 O ATOM 105 CB LEU A 9 4.627 2.861 2.225 1.00 0.00 C ATOM 106 CG LEU A 9 5.110 1.787 3.203 1.00 0.00 C ATOM 107 CD1 LEU A 9 5.890 2.412 4.362 1.00 0.00 C ATOM 108 CD2 LEU A 9 3.943 0.929 3.694 1.00 0.00 C ATOM 0 H LEU A 9 4.072 3.470 -0.689 1.00 0.00 H new ATOM 0 HA LEU A 9 6.371 3.219 1.097 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.728 3.834 2.706 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.564 2.705 2.041 1.00 0.00 H new ATOM 0 HG LEU A 9 5.796 1.125 2.673 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.222 1.628 5.042 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.757 2.945 3.972 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.247 3.110 4.899 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.313 0.174 4.387 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.215 1.562 4.201 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.468 0.439 2.844 1.00 0.00 H new ATOM 119 N ILE A 10 4.271 0.931 0.028 1.00 0.00 N ATOM 120 CA ILE A 10 4.199 -0.365 -0.625 1.00 0.00 C ATOM 121 C ILE A 10 2.822 -0.530 -1.272 1.00 0.00 C ATOM 122 O ILE A 10 1.917 -1.110 -0.676 1.00 0.00 O ATOM 123 CB ILE A 10 4.551 -1.482 0.361 1.00 0.00 C ATOM 124 CG1 ILE A 10 6.067 -1.637 0.493 1.00 0.00 C ATOM 125 CG2 ILE A 10 3.872 -2.795 -0.033 1.00 0.00 C ATOM 126 CD1 ILE A 10 6.713 -1.892 -0.871 1.00 0.00 C ATOM 0 H ILE A 10 3.376 1.296 0.354 1.00 0.00 H new ATOM 0 HA ILE A 10 4.938 -0.430 -1.424 1.00 0.00 H new ATOM 0 HB ILE A 10 4.169 -1.205 1.343 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.491 -0.737 0.938 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.294 -2.463 1.167 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.139 -3.572 0.684 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.791 -2.659 -0.035 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.202 -3.091 -1.029 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.791 -1.998 -0.749 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.305 -2.806 -1.302 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.504 -1.053 -1.535 1.00 0.00 H new ATOM 137 N CYS A 11 2.708 -0.008 -2.485 1.00 0.00 N ATOM 138 CA CYS A 11 1.457 -0.088 -3.220 1.00 0.00 C ATOM 139 C CYS A 11 1.556 -1.252 -4.209 1.00 0.00 C ATOM 140 O CYS A 11 0.913 -1.236 -5.258 1.00 0.00 O ATOM 141 CB CYS A 11 1.127 1.230 -3.922 1.00 0.00 C ATOM 142 SG CYS A 11 -0.660 1.604 -4.050 1.00 0.00 S ATOM 0 H CYS A 11 3.462 0.472 -2.977 1.00 0.00 H new ATOM 0 HA CYS A 11 0.636 -0.269 -2.527 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.617 2.043 -3.387 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.552 1.207 -4.925 1.00 0.00 H new ATOM 146 N THR A 12 2.366 -2.233 -3.841 1.00 0.00 N ATOM 147 CA THR A 12 2.557 -3.402 -4.682 1.00 0.00 C ATOM 148 C THR A 12 3.227 -4.526 -3.889 1.00 0.00 C ATOM 149 O THR A 12 3.794 -4.288 -2.825 1.00 0.00 O ATOM 150 CB THR A 12 3.352 -2.972 -5.917 1.00 0.00 C ATOM 151 OG1 THR A 12 2.893 -3.843 -6.946 1.00 0.00 O ATOM 152 CG2 THR A 12 4.842 -3.291 -5.794 1.00 0.00 C ATOM 0 H THR A 12 2.898 -2.242 -2.971 1.00 0.00 H new ATOM 0 HA THR A 12 1.603 -3.808 -5.017 1.00 0.00 H new ATOM 0 HB THR A 12 3.223 -1.902 -6.077 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.356 -3.632 -7.784 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.359 -2.966 -6.696 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.256 -2.770 -4.931 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.975 -4.365 -5.667 1.00 0.00 H new ATOM 160 N THR A 13 3.140 -5.728 -4.440 1.00 0.00 N ATOM 161 CA THR A 13 3.731 -6.890 -3.798 1.00 0.00 C ATOM 162 C THR A 13 3.827 -8.054 -4.786 1.00 0.00 C ATOM 163 O THR A 13 2.813 -8.647 -5.152 1.00 0.00 O ATOM 164 CB THR A 13 2.903 -7.216 -2.554 1.00 0.00 C ATOM 165 OG1 THR A 13 3.365 -6.286 -1.577 1.00 0.00 O ATOM 166 CG2 THR A 13 3.250 -8.583 -1.961 1.00 0.00 C ATOM 0 H THR A 13 2.669 -5.922 -5.324 1.00 0.00 H new ATOM 0 HA THR A 13 4.754 -6.688 -3.481 1.00 0.00 H new ATOM 0 HB THR A 13 1.843 -7.189 -2.806 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.977 -5.646 -1.998 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.634 -8.765 -1.080 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.062 -9.360 -2.702 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.302 -8.600 -1.677 1.00 0.00 H new ATOM 174 N ALA A 14 5.054 -8.348 -5.189 1.00 0.00 N ATOM 175 CA ALA A 14 5.296 -9.431 -6.127 1.00 0.00 C ATOM 176 C ALA A 14 6.631 -10.101 -5.794 1.00 0.00 C ATOM 177 O ALA A 14 6.721 -10.870 -4.839 1.00 0.00 O ATOM 178 CB ALA A 14 5.258 -8.886 -7.557 1.00 0.00 C ATOM 0 H ALA A 14 5.892 -7.854 -4.883 1.00 0.00 H new ATOM 0 HA ALA A 14 4.518 -10.190 -6.046 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.440 -9.698 -8.261 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.280 -8.448 -7.753 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.028 -8.124 -7.676 1.00 0.00 H new TER 184 ALA A 14