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= -0.184 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 -5:sc= 0.56 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -9.035 -0.654 -1.854 1.00 0.00 C HETATM 2 O ACE A 1 -8.948 0.255 -1.030 1.00 0.00 O HETATM 3 CH3 ACE A 1 -9.979 -0.547 -3.002 1.00 0.00 C HETATM 0 H1 ACE A 1 -9.422 -0.601 -3.937 1.00 0.00 H new HETATM 0 H2 ACE A 1 -10.698 -1.365 -2.960 1.00 0.00 H new HETATM 0 H3 ACE A 1 -10.509 0.404 -2.950 1.00 0.00 H new ATOM 7 N ILE A 2 -8.330 -1.775 -1.812 1.00 0.00 N ATOM 8 CA ILE A 2 -7.369 -2.015 -0.749 1.00 0.00 C ATOM 9 C ILE A 2 -6.122 -2.680 -1.333 1.00 0.00 C ATOM 10 O ILE A 2 -5.603 -3.641 -0.768 1.00 0.00 O ATOM 11 CB ILE A 2 -8.015 -2.812 0.387 1.00 0.00 C ATOM 12 CG1 ILE A 2 -8.671 -4.088 -0.142 1.00 0.00 C ATOM 13 CG2 ILE A 2 -9.001 -1.945 1.174 1.00 0.00 C ATOM 14 CD1 ILE A 2 -10.121 -3.829 -0.554 1.00 0.00 C ATOM 0 H ILE A 2 -8.405 -2.527 -2.497 1.00 0.00 H new ATOM 0 HA ILE A 2 -7.049 -1.072 -0.306 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.230 -3.117 1.079 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.108 -4.463 -0.997 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -8.640 -4.862 0.625 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -9.446 -2.535 1.975 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -8.474 -1.092 1.602 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -9.786 -1.589 0.507 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -10.564 -4.753 -0.926 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -10.687 -3.477 0.309 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -10.147 -3.072 -1.338 1.00 0.00 H new ATOM 25 N TRP A 3 -5.676 -2.141 -2.459 1.00 0.00 N ATOM 26 CA TRP A 3 -4.499 -2.671 -3.128 1.00 0.00 C ATOM 27 C TRP A 3 -3.994 -1.609 -4.106 1.00 0.00 C ATOM 28 O TRP A 3 -3.537 -1.936 -5.201 1.00 0.00 O ATOM 29 CB TRP A 3 -4.808 -4.008 -3.802 1.00 0.00 C ATOM 30 CG TRP A 3 -4.379 -5.230 -2.988 1.00 0.00 C ATOM 31 CD1 TRP A 3 -3.234 -5.414 -2.317 1.00 0.00 C ATOM 32 CD2 TRP A 3 -5.143 -6.438 -2.783 1.00 0.00 C ATOM 33 NE1 TRP A 3 -3.203 -6.647 -1.698 1.00 0.00 N ATOM 34 CE2 TRP A 3 -4.401 -7.290 -1.990 1.00 0.00 C ATOM 35 CE3 TRP A 3 -6.418 -6.799 -3.253 1.00 0.00 C ATOM 36 CZ2 TRP A 3 -4.849 -8.557 -1.598 1.00 0.00 C ATOM 37 CZ3 TRP A 3 -6.851 -8.069 -2.852 1.00 0.00 C ATOM 38 CH2 TRP A 3 -6.116 -8.938 -2.055 1.00 0.00 C ATOM 0 H TRP A 3 -6.108 -1.343 -2.925 1.00 0.00 H new ATOM 0 HA TRP A 3 -3.708 -2.885 -2.409 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -5.880 -4.068 -3.991 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.311 -4.038 -4.772 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -2.436 -4.688 -2.267 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.441 -7.019 -1.130 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -7.016 -6.148 -3.874 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.249 -9.206 -0.976 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -7.825 -8.396 -3.186 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -6.521 -9.903 -1.789 1.00 0.00 H new ATOM 48 N GLY A 4 -4.094 -0.360 -3.678 1.00 0.00 N ATOM 49 CA GLY A 4 -3.652 0.752 -4.503 1.00 0.00 C ATOM 50 C GLY A 4 -3.053 1.867 -3.645 1.00 0.00 C ATOM 51 O GLY A 4 -3.742 2.457 -2.815 1.00 0.00 O ATOM 0 H GLY A 4 -4.475 -0.093 -2.770 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.911 0.404 -5.222 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.494 1.141 -5.076 1.00 0.00 H new ATOM 55 N CYS A 5 -1.774 2.124 -3.876 1.00 0.00 N ATOM 56 CA CYS A 5 -1.072 3.159 -3.134 1.00 0.00 C ATOM 57 C CYS A 5 -2.009 4.359 -2.981 1.00 0.00 C ATOM 58 O CYS A 5 -2.243 5.130 -3.911 1.00 0.00 O ATOM 59 CB CYS A 5 0.245 3.546 -3.810 1.00 0.00 C ATOM 60 SG CYS A 5 0.275 3.308 -5.624 1.00 0.00 S ATOM 0 H CYS A 5 -1.205 1.634 -4.566 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.801 2.782 -2.148 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.455 4.593 -3.591 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.050 2.960 -3.367 1.00 0.00 H new HETATM 64 N B3S A 6 -2.550 4.502 -1.766 1.00 0.00 N HETATM 65 OD B3S A 6 -4.417 6.355 0.765 1.00 0.00 O HETATM 66 CG B3S A 6 -4.326 5.344 -0.242 1.00 0.00 C HETATM 67 CB B3S A 6 -3.318 5.705 -1.361 1.00 0.00 C HETATM 68 CA B3S A 6 -2.349 6.823 -0.901 1.00 0.00 C HETATM 69 C B3S A 6 -1.243 6.389 0.067 1.00 0.00 C HETATM 70 O B3S A 6 -1.087 7.030 1.104 1.00 0.00 O HETATM 0 HG3 B3S A 6 -5.310 5.186 -0.682 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -4.028 4.403 0.220 1.00 0.00 H new HETATM 0 HD B3S A 6 -5.066 6.081 1.446 1.00 0.00 H new HETATM 0 HB B3S A 6 -3.882 6.075 -2.217 1.00 0.00 H new HETATM 0 HA2 B3S A 6 -1.882 7.260 -1.784 1.00 0.00 H new HETATM 0 HA1 B3S A 6 -2.933 7.611 -0.426 1.00 0.00 H new HETATM 0 H B3S A 6 -2.730 3.606 -1.314 1.00 0.00 H new ATOM 77 N GLY A 7 -0.508 5.345 -0.288 1.00 0.00 N ATOM 78 CA GLY A 7 0.574 4.871 0.556 1.00 0.00 C ATOM 79 C GLY A 7 1.870 4.722 -0.244 1.00 0.00 C ATOM 80 O GLY A 7 2.135 3.665 -0.812 1.00 0.00 O ATOM 0 H GLY A 7 -0.641 4.815 -1.149 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.729 5.568 1.380 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.302 3.912 0.997 1.00 0.00 H new ATOM 84 N LYS A 8 2.643 5.798 -0.262 1.00 0.00 N ATOM 85 CA LYS A 8 3.905 5.801 -0.983 1.00 0.00 C ATOM 86 C LYS A 8 4.949 5.025 -0.179 1.00 0.00 C ATOM 87 O LYS A 8 5.900 5.610 0.338 1.00 0.00 O ATOM 88 CB LYS A 8 4.327 7.233 -1.319 1.00 0.00 C ATOM 89 CG LYS A 8 3.464 7.810 -2.443 1.00 0.00 C ATOM 90 CD LYS A 8 3.979 9.183 -2.881 1.00 0.00 C ATOM 91 CE LYS A 8 3.614 9.465 -4.340 1.00 0.00 C ATOM 92 NZ LYS A 8 4.193 10.755 -4.778 1.00 0.00 N ATOM 0 H LYS A 8 2.420 6.674 0.211 1.00 0.00 H new ATOM 0 HA LYS A 8 3.797 5.292 -1.941 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.240 7.859 -0.431 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.375 7.246 -1.617 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.466 7.129 -3.294 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.431 7.896 -2.106 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.555 9.956 -2.240 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.061 9.226 -2.758 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.982 8.660 -4.976 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.530 9.489 -4.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.936 10.932 -5.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.822 11.522 -4.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.229 10.719 -4.690 1.00 0.00 H new ATOM 101 N LEU A 9 4.737 3.720 -0.098 1.00 0.00 N ATOM 102 CA LEU A 9 5.648 2.858 0.635 1.00 0.00 C ATOM 103 C LEU A 9 5.575 1.441 0.061 1.00 0.00 C ATOM 104 O LEU A 9 6.604 0.805 -0.165 1.00 0.00 O ATOM 105 CB LEU A 9 5.362 2.928 2.136 1.00 0.00 C ATOM 106 CG LEU A 9 5.920 1.780 2.980 1.00 0.00 C ATOM 107 CD1 LEU A 9 7.404 1.994 3.284 1.00 0.00 C ATOM 108 CD2 LEU A 9 5.096 1.586 4.254 1.00 0.00 C ATOM 0 H LEU A 9 3.947 3.238 -0.528 1.00 0.00 H new ATOM 0 HA LEU A 9 6.676 3.200 0.514 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.767 3.865 2.519 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.282 2.966 2.278 1.00 0.00 H new ATOM 0 HG LEU A 9 5.840 0.860 2.401 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.776 1.164 3.885 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.963 2.044 2.350 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.532 2.926 3.834 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.514 0.764 4.836 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.122 2.500 4.847 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.064 1.355 3.988 1.00 0.00 H new ATOM 119 N ILE A 10 4.350 0.988 -0.158 1.00 0.00 N ATOM 120 CA ILE A 10 4.129 -0.341 -0.701 1.00 0.00 C ATOM 121 C ILE A 10 2.908 -0.316 -1.622 1.00 0.00 C ATOM 122 O ILE A 10 1.776 -0.458 -1.162 1.00 0.00 O ATOM 123 CB ILE A 10 4.027 -1.371 0.426 1.00 0.00 C ATOM 124 CG1 ILE A 10 5.416 -1.770 0.931 1.00 0.00 C ATOM 125 CG2 ILE A 10 3.205 -2.585 -0.012 1.00 0.00 C ATOM 126 CD1 ILE A 10 6.276 -2.323 -0.207 1.00 0.00 C ATOM 0 H ILE A 10 3.499 1.518 0.031 1.00 0.00 H new ATOM 0 HA ILE A 10 4.980 -0.649 -1.308 1.00 0.00 H new ATOM 0 HB ILE A 10 3.500 -0.911 1.262 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.908 -0.905 1.375 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.320 -2.520 1.716 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.149 -3.301 0.808 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.199 -2.265 -0.284 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.681 -3.055 -0.872 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.257 -2.599 0.179 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.794 -3.203 -0.633 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.391 -1.562 -0.979 1.00 0.00 H new ATOM 137 N CYS A 11 3.179 -0.134 -2.907 1.00 0.00 N ATOM 138 CA CYS A 11 2.115 -0.087 -3.896 1.00 0.00 C ATOM 139 C CYS A 11 2.075 -1.434 -4.620 1.00 0.00 C ATOM 140 O CYS A 11 1.684 -1.505 -5.784 1.00 0.00 O ATOM 141 CB CYS A 11 2.299 1.079 -4.869 1.00 0.00 C ATOM 142 SG CYS A 11 0.867 1.400 -5.962 1.00 0.00 S ATOM 0 H CYS A 11 4.119 -0.017 -3.285 1.00 0.00 H new ATOM 0 HA CYS A 11 1.160 0.087 -3.400 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.510 1.982 -4.296 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.174 0.882 -5.488 1.00 0.00 H new ATOM 146 N THR A 12 2.484 -2.469 -3.901 1.00 0.00 N ATOM 147 CA THR A 12 2.498 -3.810 -4.461 1.00 0.00 C ATOM 148 C THR A 12 2.651 -4.850 -3.350 1.00 0.00 C ATOM 149 O THR A 12 3.170 -4.546 -2.277 1.00 0.00 O ATOM 150 CB THR A 12 3.612 -3.873 -5.509 1.00 0.00 C ATOM 151 OG1 THR A 12 3.139 -4.820 -6.462 1.00 0.00 O ATOM 152 CG2 THR A 12 4.895 -4.502 -4.963 1.00 0.00 C ATOM 0 H THR A 12 2.808 -2.406 -2.936 1.00 0.00 H new ATOM 0 HA THR A 12 1.554 -4.043 -4.954 1.00 0.00 H new ATOM 0 HB THR A 12 3.827 -2.868 -5.871 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.800 -4.921 -7.179 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.652 -4.522 -5.747 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.259 -3.913 -4.121 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.689 -5.520 -4.631 1.00 0.00 H new ATOM 160 N THR A 13 2.187 -6.056 -3.644 1.00 0.00 N ATOM 161 CA THR A 13 2.265 -7.142 -2.683 1.00 0.00 C ATOM 162 C THR A 13 2.054 -8.488 -3.381 1.00 0.00 C ATOM 163 O THR A 13 0.919 -8.919 -3.576 1.00 0.00 O ATOM 164 CB THR A 13 1.248 -6.867 -1.574 1.00 0.00 C ATOM 165 OG1 THR A 13 1.877 -5.878 -0.764 1.00 0.00 O ATOM 166 CG2 THR A 13 1.070 -8.061 -0.634 1.00 0.00 C ATOM 0 H THR A 13 1.756 -6.304 -4.534 1.00 0.00 H new ATOM 0 HA THR A 13 3.255 -7.198 -2.229 1.00 0.00 H new ATOM 0 HB THR A 13 0.287 -6.609 -2.019 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.786 -5.717 -1.092 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.338 -7.813 0.134 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.721 -8.923 -1.203 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.024 -8.299 -0.163 1.00 0.00 H new ATOM 174 N ALA A 14 3.166 -9.114 -3.738 1.00 0.00 N ATOM 175 CA ALA A 14 3.117 -10.401 -4.411 1.00 0.00 C ATOM 176 C ALA A 14 3.488 -11.504 -3.418 1.00 0.00 C ATOM 177 O ALA A 14 3.760 -12.636 -3.815 1.00 0.00 O ATOM 178 CB ALA A 14 4.042 -10.377 -5.628 1.00 0.00 C ATOM 0 H ALA A 14 4.106 -8.754 -3.574 1.00 0.00 H new ATOM 0 HA ALA A 14 2.110 -10.607 -4.772 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.005 -11.343 -6.132 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.718 -9.596 -6.316 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.063 -10.176 -5.305 1.00 0.00 H new TER 184 ALA A 14