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= 0.153 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 49:sc= 1.19 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.146 -2.383 -14.810 1.00 0.00 C HETATM 2 O ACE A 1 0.148 -1.939 -15.378 1.00 0.00 O HETATM 3 CH3 ACE A 1 2.310 -2.874 -15.600 1.00 0.00 C HETATM 0 H1 ACE A 1 3.196 -2.293 -15.342 1.00 0.00 H new HETATM 0 H2 ACE A 1 2.487 -3.925 -15.373 1.00 0.00 H new HETATM 0 H3 ACE A 1 2.100 -2.763 -16.664 1.00 0.00 H new ATOM 7 N ILE A 2 1.286 -2.468 -13.496 1.00 0.00 N ATOM 8 CA ILE A 2 0.230 -2.026 -12.601 1.00 0.00 C ATOM 9 C ILE A 2 0.846 -1.252 -11.434 1.00 0.00 C ATOM 10 O ILE A 2 0.489 -1.476 -10.278 1.00 0.00 O ATOM 11 CB ILE A 2 -0.634 -3.211 -12.164 1.00 0.00 C ATOM 12 CG1 ILE A 2 0.223 -4.312 -11.537 1.00 0.00 C ATOM 13 CG2 ILE A 2 -1.477 -3.733 -13.329 1.00 0.00 C ATOM 14 CD1 ILE A 2 0.716 -5.295 -12.601 1.00 0.00 C ATOM 0 H ILE A 2 2.115 -2.836 -13.029 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.444 -1.342 -13.117 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.326 -2.865 -11.396 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.076 -3.867 -11.025 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.358 -4.846 -10.785 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.082 -4.575 -12.992 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.130 -2.939 -13.690 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.821 -4.058 -14.136 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.323 -6.068 -12.129 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.139 -5.756 -13.094 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.316 -4.762 -13.338 1.00 0.00 H new ATOM 25 N TRP A 3 1.761 -0.357 -11.777 1.00 0.00 N ATOM 26 CA TRP A 3 2.431 0.451 -10.772 1.00 0.00 C ATOM 27 C TRP A 3 1.553 1.671 -10.485 1.00 0.00 C ATOM 28 O TRP A 3 1.390 2.539 -11.340 1.00 0.00 O ATOM 29 CB TRP A 3 3.845 0.825 -11.223 1.00 0.00 C ATOM 30 CG TRP A 3 4.918 -0.182 -10.807 1.00 0.00 C ATOM 31 CD1 TRP A 3 5.769 -0.854 -11.595 1.00 0.00 C ATOM 32 CD2 TRP A 3 5.222 -0.609 -9.462 1.00 0.00 C ATOM 33 NE1 TRP A 3 6.596 -1.678 -10.860 1.00 0.00 N ATOM 34 CE2 TRP A 3 6.253 -1.525 -9.522 1.00 0.00 C ATOM 35 CE3 TRP A 3 4.645 -0.233 -8.237 1.00 0.00 C ATOM 36 CZ2 TRP A 3 6.797 -2.141 -8.388 1.00 0.00 C ATOM 37 CZ3 TRP A 3 5.200 -0.859 -7.113 1.00 0.00 C ATOM 38 CH2 TRP A 3 6.238 -1.782 -7.156 1.00 0.00 C ATOM 0 H TRP A 3 2.054 -0.174 -12.737 1.00 0.00 H new ATOM 0 HA TRP A 3 2.560 -0.111 -9.847 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.855 0.923 -12.309 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.100 1.802 -10.812 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.803 -0.762 -12.671 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.325 -2.287 -11.230 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.838 0.482 -8.167 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.604 -2.855 -8.460 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 4.792 -0.606 -6.145 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.612 -2.221 -6.243 1.00 0.00 H new ATOM 48 N GLY A 4 1.010 1.696 -9.276 1.00 0.00 N ATOM 49 CA GLY A 4 0.152 2.794 -8.865 1.00 0.00 C ATOM 50 C GLY A 4 -0.027 2.811 -7.345 1.00 0.00 C ATOM 51 O GLY A 4 -0.516 1.842 -6.765 1.00 0.00 O ATOM 0 H GLY A 4 1.148 0.974 -8.569 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.582 3.740 -9.195 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.821 2.701 -9.348 1.00 0.00 H new ATOM 55 N CYS A 5 0.376 3.920 -6.745 1.00 0.00 N ATOM 56 CA CYS A 5 0.265 4.075 -5.305 1.00 0.00 C ATOM 57 C CYS A 5 -0.479 5.381 -5.017 1.00 0.00 C ATOM 58 O CYS A 5 -0.461 6.330 -5.800 1.00 0.00 O ATOM 59 CB CYS A 5 1.636 4.038 -4.625 1.00 0.00 C ATOM 60 SG CYS A 5 2.930 3.139 -5.556 1.00 0.00 S ATOM 0 H CYS A 5 0.780 4.721 -7.230 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.297 3.239 -4.890 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.972 5.062 -4.460 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.527 3.576 -3.644 1.00 0.00 H new HETATM 64 N B3S A 6 -1.145 5.407 -3.857 1.00 0.00 N HETATM 65 OD B3S A 6 -3.188 5.450 -1.668 1.00 0.00 O HETATM 66 CG B3S A 6 -3.185 6.343 -2.785 1.00 0.00 C HETATM 67 CB B3S A 6 -1.759 6.641 -3.307 1.00 0.00 C HETATM 68 CA B3S A 6 -0.863 7.220 -2.182 1.00 0.00 C HETATM 69 C B3S A 6 0.207 6.274 -1.628 1.00 0.00 C HETATM 70 O B3S A 6 1.367 6.676 -1.562 1.00 0.00 O HETATM 0 HG3 B3S A 6 -3.666 7.278 -2.498 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -3.780 5.913 -3.591 1.00 0.00 H new HETATM 0 HD B3S A 6 -4.110 5.295 -1.375 1.00 0.00 H new HETATM 0 HB B3S A 6 -1.839 7.385 -4.099 1.00 0.00 H new HETATM 0 HA2 B3S A 6 -0.369 8.115 -2.561 1.00 0.00 H new HETATM 0 HA1 B3S A 6 -1.504 7.535 -1.359 1.00 0.00 H new HETATM 0 H B3S A 6 -1.667 4.531 -3.849 1.00 0.00 H new ATOM 77 N GLY A 7 -0.191 5.064 -1.264 1.00 0.00 N ATOM 78 CA GLY A 7 0.755 4.092 -0.742 1.00 0.00 C ATOM 79 C GLY A 7 2.173 4.665 -0.715 1.00 0.00 C ATOM 80 O GLY A 7 2.974 4.389 -1.606 1.00 0.00 O ATOM 0 H GLY A 7 -1.155 4.735 -1.320 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.459 3.796 0.265 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.734 3.193 -1.357 1.00 0.00 H new ATOM 84 N LYS A 8 2.439 5.452 0.317 1.00 0.00 N ATOM 85 CA LYS A 8 3.746 6.067 0.471 1.00 0.00 C ATOM 86 C LYS A 8 4.726 5.037 1.038 1.00 0.00 C ATOM 87 O LYS A 8 5.358 5.275 2.065 1.00 0.00 O ATOM 88 CB LYS A 8 3.642 7.343 1.310 1.00 0.00 C ATOM 89 CG LYS A 8 3.091 8.502 0.478 1.00 0.00 C ATOM 90 CD LYS A 8 4.190 9.514 0.150 1.00 0.00 C ATOM 91 CE LYS A 8 4.195 10.664 1.159 1.00 0.00 C ATOM 92 NZ LYS A 8 4.409 11.957 0.471 1.00 0.00 N ATOM 0 H LYS A 8 1.772 5.678 1.055 1.00 0.00 H new ATOM 0 HA LYS A 8 4.136 6.380 -0.497 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.994 7.166 2.168 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.625 7.606 1.701 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.659 8.118 -0.446 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.288 8.997 1.024 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.160 9.017 0.155 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.039 9.908 -0.855 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.249 10.685 1.700 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.980 10.504 1.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.410 12.727 1.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.323 11.939 -0.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.645 12.115 -0.217 1.00 0.00 H new ATOM 101 N LEU A 9 4.820 3.913 0.342 1.00 0.00 N ATOM 102 CA LEU A 9 5.712 2.846 0.763 1.00 0.00 C ATOM 103 C LEU A 9 5.869 1.838 -0.379 1.00 0.00 C ATOM 104 O LEU A 9 6.944 1.720 -0.964 1.00 0.00 O ATOM 105 CB LEU A 9 5.221 2.222 2.070 1.00 0.00 C ATOM 106 CG LEU A 9 6.112 1.131 2.669 1.00 0.00 C ATOM 107 CD1 LEU A 9 7.153 1.733 3.616 1.00 0.00 C ATOM 108 CD2 LEU A 9 5.272 0.051 3.353 1.00 0.00 C ATOM 0 H LEU A 9 4.294 3.718 -0.510 1.00 0.00 H new ATOM 0 HA LEU A 9 6.704 3.242 0.979 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.107 3.016 2.808 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.230 1.801 1.899 1.00 0.00 H new ATOM 0 HG LEU A 9 6.656 0.649 1.856 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.773 0.937 4.028 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.781 2.435 3.068 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.647 2.256 4.428 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.930 -0.712 3.770 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.684 0.500 4.153 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.603 -0.406 2.624 1.00 0.00 H new ATOM 119 N ILE A 10 4.780 1.137 -0.660 1.00 0.00 N ATOM 120 CA ILE A 10 4.784 0.145 -1.721 1.00 0.00 C ATOM 121 C ILE A 10 3.341 -0.242 -2.056 1.00 0.00 C ATOM 122 O ILE A 10 2.652 -0.850 -1.239 1.00 0.00 O ATOM 123 CB ILE A 10 5.666 -1.045 -1.339 1.00 0.00 C ATOM 124 CG1 ILE A 10 6.439 -1.567 -2.552 1.00 0.00 C ATOM 125 CG2 ILE A 10 4.843 -2.146 -0.667 1.00 0.00 C ATOM 126 CD1 ILE A 10 7.279 -0.456 -3.186 1.00 0.00 C ATOM 0 H ILE A 10 3.890 1.237 -0.172 1.00 0.00 H new ATOM 0 HA ILE A 10 5.223 0.559 -2.628 1.00 0.00 H new ATOM 0 HB ILE A 10 6.402 -0.704 -0.611 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.087 -2.390 -2.249 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.741 -1.966 -3.288 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.495 -2.980 -0.406 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.378 -1.752 0.237 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.069 -2.491 -1.352 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.818 -0.853 -4.046 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.626 0.354 -3.510 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.992 -0.076 -2.454 1.00 0.00 H new ATOM 137 N CYS A 11 2.928 0.127 -3.260 1.00 0.00 N ATOM 138 CA CYS A 11 1.581 -0.174 -3.713 1.00 0.00 C ATOM 139 C CYS A 11 1.585 -1.571 -4.339 1.00 0.00 C ATOM 140 O CYS A 11 1.131 -1.749 -5.468 1.00 0.00 O ATOM 141 CB CYS A 11 1.061 0.886 -4.687 1.00 0.00 C ATOM 142 SG CYS A 11 2.223 1.331 -6.027 1.00 0.00 S ATOM 0 H CYS A 11 3.503 0.631 -3.935 1.00 0.00 H new ATOM 0 HA CYS A 11 0.898 -0.159 -2.864 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.134 0.526 -5.133 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.815 1.787 -4.125 1.00 0.00 H new ATOM 146 N THR A 12 2.104 -2.524 -3.578 1.00 0.00 N ATOM 147 CA THR A 12 2.172 -3.898 -4.045 1.00 0.00 C ATOM 148 C THR A 12 2.459 -4.844 -2.877 1.00 0.00 C ATOM 149 O THR A 12 2.970 -4.420 -1.841 1.00 0.00 O ATOM 150 CB THR A 12 3.222 -3.968 -5.155 1.00 0.00 C ATOM 151 OG1 THR A 12 2.755 -5.008 -6.010 1.00 0.00 O ATOM 152 CG2 THR A 12 4.574 -4.479 -4.652 1.00 0.00 C ATOM 0 H THR A 12 2.481 -2.372 -2.642 1.00 0.00 H new ATOM 0 HA THR A 12 1.218 -4.223 -4.459 1.00 0.00 H new ATOM 0 HB THR A 12 3.349 -2.979 -5.596 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.377 -5.120 -6.759 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.282 -4.509 -5.480 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.950 -3.811 -3.877 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.454 -5.481 -4.241 1.00 0.00 H new ATOM 160 N THR A 13 2.119 -6.108 -3.083 1.00 0.00 N ATOM 161 CA THR A 13 2.334 -7.116 -2.060 1.00 0.00 C ATOM 162 C THR A 13 2.209 -8.519 -2.659 1.00 0.00 C ATOM 163 O THR A 13 1.114 -8.949 -3.018 1.00 0.00 O ATOM 164 CB THR A 13 1.347 -6.853 -0.921 1.00 0.00 C ATOM 165 OG1 THR A 13 2.114 -6.141 0.046 1.00 0.00 O ATOM 166 CG2 THR A 13 0.931 -8.135 -0.197 1.00 0.00 C ATOM 0 H THR A 13 1.696 -6.457 -3.943 1.00 0.00 H new ATOM 0 HA THR A 13 3.344 -7.058 -1.654 1.00 0.00 H new ATOM 0 HB THR A 13 0.461 -6.357 -1.317 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.590 -5.405 -0.392 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.230 -7.891 0.602 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.453 -8.813 -0.904 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.812 -8.615 0.228 1.00 0.00 H new ATOM 174 N ALA A 14 3.346 -9.192 -2.749 1.00 0.00 N ATOM 175 CA ALA A 14 3.379 -10.537 -3.299 1.00 0.00 C ATOM 176 C ALA A 14 2.169 -11.322 -2.786 1.00 0.00 C ATOM 177 O ALA A 14 1.656 -11.041 -1.704 1.00 0.00 O ATOM 178 CB ALA A 14 4.705 -11.206 -2.934 1.00 0.00 C ATOM 0 H ALA A 14 4.252 -8.831 -2.450 1.00 0.00 H new ATOM 0 HA ALA A 14 3.317 -10.509 -4.387 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.729 -12.215 -3.347 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.531 -10.626 -3.345 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.801 -11.255 -1.849 1.00 0.00 H new TER 184 ALA A 14