USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=4 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 NoAdj-H: A 6 B3S H : 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+ 155:sc= 0.727 (180deg=-0.803) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -33:sc= -0.162! USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 11.922 4.789 -11.443 1.00 0.00 C HETATM 2 O ACE A 1 11.639 5.296 -12.528 1.00 0.00 O HETATM 3 CH3 ACE A 1 13.344 4.576 -11.055 1.00 0.00 C HETATM 0 H1 ACE A 1 13.559 5.129 -10.141 1.00 0.00 H new HETATM 0 H2 ACE A 1 13.520 3.514 -10.886 1.00 0.00 H new HETATM 0 H3 ACE A 1 13.996 4.929 -11.854 1.00 0.00 H new ATOM 7 N ILE A 2 11.031 4.396 -10.544 1.00 0.00 N ATOM 8 CA ILE A 2 9.605 4.543 -10.789 1.00 0.00 C ATOM 9 C ILE A 2 8.846 4.363 -9.473 1.00 0.00 C ATOM 10 O ILE A 2 9.126 3.439 -8.712 1.00 0.00 O ATOM 11 CB ILE A 2 9.151 3.590 -11.897 1.00 0.00 C ATOM 12 CG1 ILE A 2 7.668 3.250 -11.752 1.00 0.00 C ATOM 13 CG2 ILE A 2 10.027 2.336 -11.935 1.00 0.00 C ATOM 14 CD1 ILE A 2 7.447 2.220 -10.642 1.00 0.00 C ATOM 0 H ILE A 2 11.268 3.976 -9.645 1.00 0.00 H new ATOM 0 HA ILE A 2 9.381 5.546 -11.152 1.00 0.00 H new ATOM 0 HB ILE A 2 9.273 4.096 -12.855 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.104 4.156 -11.530 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.287 2.860 -12.696 1.00 0.00 H new ATOM 0 HG21 ILE A 2 9.683 1.676 -12.731 1.00 0.00 H new ATOM 0 HG22 ILE A 2 11.062 2.621 -12.122 1.00 0.00 H new ATOM 0 HG23 ILE A 2 9.961 1.817 -10.979 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.383 1.996 -10.560 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.993 1.307 -10.879 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.807 2.623 -9.695 1.00 0.00 H new ATOM 25 N TRP A 3 7.899 5.262 -9.246 1.00 0.00 N ATOM 26 CA TRP A 3 7.097 5.214 -8.035 1.00 0.00 C ATOM 27 C TRP A 3 5.840 6.056 -8.268 1.00 0.00 C ATOM 28 O TRP A 3 5.696 6.688 -9.313 1.00 0.00 O ATOM 29 CB TRP A 3 7.908 5.673 -6.822 1.00 0.00 C ATOM 30 CG TRP A 3 7.304 5.259 -5.477 1.00 0.00 C ATOM 31 CD1 TRP A 3 6.614 6.018 -4.615 1.00 0.00 C ATOM 32 CD2 TRP A 3 7.364 3.949 -4.875 1.00 0.00 C ATOM 33 NE1 TRP A 3 6.226 5.296 -3.505 1.00 0.00 N ATOM 34 CE2 TRP A 3 6.697 3.998 -3.668 1.00 0.00 C ATOM 35 CE3 TRP A 3 7.962 2.763 -5.334 1.00 0.00 C ATOM 36 CZ2 TRP A 3 6.566 2.892 -2.819 1.00 0.00 C ATOM 37 CZ3 TRP A 3 7.822 1.667 -4.475 1.00 0.00 C ATOM 38 CH2 TRP A 3 7.154 1.700 -3.256 1.00 0.00 C ATOM 0 H TRP A 3 7.669 6.027 -9.880 1.00 0.00 H new ATOM 0 HA TRP A 3 6.795 4.191 -7.812 1.00 0.00 H new ATOM 0 HB2 TRP A 3 8.916 5.266 -6.897 1.00 0.00 H new ATOM 0 HB3 TRP A 3 8.000 6.759 -6.849 1.00 0.00 H new ATOM 0 HD1 TRP A 3 6.390 7.063 -4.770 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.692 5.649 -2.711 1.00 0.00 H new ATOM 0 HE3 TRP A 3 8.488 2.702 -6.275 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 6.040 2.956 -1.878 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.264 0.730 -4.780 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.089 0.809 -2.649 1.00 0.00 H new ATOM 48 N GLY A 4 4.962 6.037 -7.276 1.00 0.00 N ATOM 49 CA GLY A 4 3.723 6.791 -7.358 1.00 0.00 C ATOM 50 C GLY A 4 2.576 6.036 -6.683 1.00 0.00 C ATOM 51 O GLY A 4 1.885 5.246 -7.325 1.00 0.00 O ATOM 0 H GLY A 4 5.084 5.511 -6.411 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.853 7.763 -6.883 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.475 6.978 -8.403 1.00 0.00 H new ATOM 55 N CYS A 5 2.409 6.306 -5.397 1.00 0.00 N ATOM 56 CA CYS A 5 1.358 5.663 -4.627 1.00 0.00 C ATOM 57 C CYS A 5 0.514 6.752 -3.962 1.00 0.00 C ATOM 58 O CYS A 5 0.908 7.914 -3.857 1.00 0.00 O ATOM 59 CB CYS A 5 1.928 4.679 -3.604 1.00 0.00 C ATOM 60 SG CYS A 5 0.938 3.158 -3.367 1.00 0.00 S ATOM 0 H CYS A 5 2.984 6.962 -4.868 1.00 0.00 H new ATOM 0 HA CYS A 5 0.728 5.071 -5.291 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.934 4.396 -3.914 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.022 5.188 -2.645 1.00 0.00 H new HETATM 64 N B3S A 6 -0.677 6.346 -3.509 1.00 0.00 N HETATM 65 OD B3S A 6 -3.594 6.859 -4.029 1.00 0.00 O HETATM 66 CG B3S A 6 -2.674 7.828 -3.522 1.00 0.00 C HETATM 67 CB B3S A 6 -1.553 7.195 -2.663 1.00 0.00 C HETATM 68 CA B3S A 6 -2.143 6.354 -1.504 1.00 0.00 C HETATM 69 C B3S A 6 -1.142 5.885 -0.443 1.00 0.00 C HETATM 70 O B3S A 6 -1.059 6.521 0.607 1.00 0.00 O HETATM 0 HG3 B3S A 6 -3.216 8.559 -2.923 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -2.226 8.369 -4.356 1.00 0.00 H new HETATM 0 HD B3S A 6 -4.282 7.309 -4.562 1.00 0.00 H new HETATM 0 HB B3S A 6 -0.963 8.004 -2.232 1.00 0.00 H new HETATM 0 HA2 B3S A 6 -2.917 6.942 -1.011 1.00 0.00 H new HETATM 0 HA1 B3S A 6 -2.631 5.477 -1.929 1.00 0.00 H new ATOM 77 N GLY A 7 -0.412 4.819 -0.734 1.00 0.00 N ATOM 78 CA GLY A 7 0.576 4.309 0.202 1.00 0.00 C ATOM 79 C GLY A 7 1.993 4.469 -0.354 1.00 0.00 C ATOM 80 O GLY A 7 2.546 3.535 -0.931 1.00 0.00 O ATOM 0 H GLY A 7 -0.485 4.294 -1.605 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.492 4.840 1.150 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.379 3.257 0.407 1.00 0.00 H new ATOM 84 N LYS A 8 2.538 5.661 -0.159 1.00 0.00 N ATOM 85 CA LYS A 8 3.880 5.955 -0.634 1.00 0.00 C ATOM 86 C LYS A 8 4.893 5.147 0.180 1.00 0.00 C ATOM 87 O LYS A 8 5.686 5.714 0.930 1.00 0.00 O ATOM 88 CB LYS A 8 4.137 7.463 -0.612 1.00 0.00 C ATOM 89 CG LYS A 8 3.942 8.033 0.795 1.00 0.00 C ATOM 90 CD LYS A 8 5.031 9.054 1.128 1.00 0.00 C ATOM 91 CE LYS A 8 6.265 8.368 1.718 1.00 0.00 C ATOM 92 NZ LYS A 8 7.104 7.796 0.642 1.00 0.00 N ATOM 0 H LYS A 8 2.076 6.433 0.321 1.00 0.00 H new ATOM 0 HA LYS A 8 3.991 5.651 -1.675 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.152 7.667 -0.953 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.461 7.961 -1.307 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.962 8.504 0.868 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.961 7.224 1.525 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.310 9.600 0.227 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.644 9.786 1.837 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.846 9.086 2.297 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.957 7.580 2.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.088 7.721 0.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.750 6.851 0.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.065 8.413 -0.194 1.00 0.00 H new ATOM 101 N LEU A 9 4.833 3.835 0.005 1.00 0.00 N ATOM 102 CA LEU A 9 5.734 2.943 0.713 1.00 0.00 C ATOM 103 C LEU A 9 5.699 1.562 0.057 1.00 0.00 C ATOM 104 O LEU A 9 6.741 0.938 -0.143 1.00 0.00 O ATOM 105 CB LEU A 9 5.404 2.923 2.207 1.00 0.00 C ATOM 106 CG LEU A 9 5.939 1.726 2.995 1.00 0.00 C ATOM 107 CD1 LEU A 9 7.394 1.950 3.412 1.00 0.00 C ATOM 108 CD2 LEU A 9 5.041 1.415 4.195 1.00 0.00 C ATOM 0 H LEU A 9 4.173 3.368 -0.618 1.00 0.00 H new ATOM 0 HA LEU A 9 6.760 3.304 0.641 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.796 3.834 2.658 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.320 2.952 2.320 1.00 0.00 H new ATOM 0 HG LEU A 9 5.921 0.852 2.343 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.750 1.084 3.971 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.010 2.087 2.523 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.460 2.839 4.040 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.443 0.560 4.739 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.004 2.281 4.856 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.035 1.182 3.846 1.00 0.00 H new ATOM 119 N ILE A 10 4.490 1.124 -0.261 1.00 0.00 N ATOM 120 CA ILE A 10 4.305 -0.172 -0.891 1.00 0.00 C ATOM 121 C ILE A 10 3.050 -0.136 -1.765 1.00 0.00 C ATOM 122 O ILE A 10 1.932 -0.183 -1.254 1.00 0.00 O ATOM 123 CB ILE A 10 4.290 -1.283 0.162 1.00 0.00 C ATOM 124 CG1 ILE A 10 5.709 -1.627 0.617 1.00 0.00 C ATOM 125 CG2 ILE A 10 3.537 -2.513 -0.350 1.00 0.00 C ATOM 126 CD1 ILE A 10 6.584 -2.028 -0.574 1.00 0.00 C ATOM 0 H ILE A 10 3.628 1.644 -0.094 1.00 0.00 H new ATOM 0 HA ILE A 10 5.145 -0.399 -1.548 1.00 0.00 H new ATOM 0 HB ILE A 10 3.752 -0.917 1.037 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.150 -0.769 1.125 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.676 -2.442 1.339 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.541 -3.287 0.417 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.508 -2.239 -0.583 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.025 -2.890 -1.249 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.588 -2.268 -0.224 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.153 -2.901 -1.065 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.635 -1.201 -1.283 1.00 0.00 H new ATOM 137 N CYS A 11 3.277 -0.053 -3.067 1.00 0.00 N ATOM 138 CA CYS A 11 2.177 -0.009 -4.017 1.00 0.00 C ATOM 139 C CYS A 11 2.002 -1.407 -4.613 1.00 0.00 C ATOM 140 O CYS A 11 1.581 -1.549 -5.760 1.00 0.00 O ATOM 141 CB CYS A 11 2.405 1.048 -5.099 1.00 0.00 C ATOM 142 SG CYS A 11 1.084 2.306 -5.234 1.00 0.00 S ATOM 0 H CYS A 11 4.206 -0.015 -3.487 1.00 0.00 H new ATOM 0 HA CYS A 11 1.261 0.284 -3.504 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.350 1.554 -4.900 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.509 0.546 -6.061 1.00 0.00 H new ATOM 146 N THR A 12 2.334 -2.405 -3.807 1.00 0.00 N ATOM 147 CA THR A 12 2.218 -3.787 -4.241 1.00 0.00 C ATOM 148 C THR A 12 2.196 -4.726 -3.033 1.00 0.00 C ATOM 149 O THR A 12 2.537 -4.321 -1.922 1.00 0.00 O ATOM 150 CB THR A 12 3.365 -4.075 -5.213 1.00 0.00 C ATOM 151 OG1 THR A 12 2.806 -4.998 -6.144 1.00 0.00 O ATOM 152 CG2 THR A 12 4.507 -4.853 -4.557 1.00 0.00 C ATOM 0 H THR A 12 2.683 -2.284 -2.856 1.00 0.00 H new ATOM 0 HA THR A 12 1.277 -3.959 -4.764 1.00 0.00 H new ATOM 0 HB THR A 12 3.748 -3.136 -5.611 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.481 -5.238 -6.812 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.294 -5.031 -5.290 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.910 -4.276 -3.725 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.132 -5.808 -4.188 1.00 0.00 H new ATOM 160 N THR A 13 1.791 -5.960 -3.290 1.00 0.00 N ATOM 161 CA THR A 13 1.720 -6.959 -2.238 1.00 0.00 C ATOM 162 C THR A 13 1.779 -8.368 -2.833 1.00 0.00 C ATOM 163 O THR A 13 2.823 -9.017 -2.799 1.00 0.00 O ATOM 164 CB THR A 13 0.452 -6.697 -1.422 1.00 0.00 C ATOM 165 OG1 THR A 13 0.525 -5.311 -1.101 1.00 0.00 O ATOM 166 CG2 THR A 13 0.476 -7.396 -0.061 1.00 0.00 C ATOM 0 H THR A 13 1.508 -6.291 -4.212 1.00 0.00 H new ATOM 0 HA THR A 13 2.577 -6.888 -1.568 1.00 0.00 H new ATOM 0 HB THR A 13 -0.418 -7.032 -1.987 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.462 -5.052 -0.981 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.447 -7.177 0.477 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.565 -8.473 -0.206 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.327 -7.037 0.518 1.00 0.00 H new ATOM 174 N ALA A 14 0.645 -8.798 -3.365 1.00 0.00 N ATOM 175 CA ALA A 14 0.554 -10.117 -3.968 1.00 0.00 C ATOM 176 C ALA A 14 0.368 -9.971 -5.480 1.00 0.00 C ATOM 177 O ALA A 14 -0.747 -10.085 -5.986 1.00 0.00 O ATOM 178 CB ALA A 14 -0.586 -10.900 -3.314 1.00 0.00 C ATOM 0 H ALA A 14 -0.219 -8.257 -3.391 1.00 0.00 H new ATOM 0 HA ALA A 14 1.473 -10.679 -3.802 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.654 -11.889 -3.766 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.392 -11.002 -2.246 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.525 -10.367 -3.463 1.00 0.00 H new TER 184 ALA A 14