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= -2.57! 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= 0.628 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -8.385 5.911 -3.875 1.00 0.00 C HETATM 2 O ACE A 1 -7.360 5.881 -3.195 1.00 0.00 O HETATM 3 CH3 ACE A 1 -9.147 7.181 -4.039 1.00 0.00 C HETATM 0 H1 ACE A 1 -9.191 7.445 -5.096 1.00 0.00 H new HETATM 0 H2 ACE A 1 -10.159 7.051 -3.655 1.00 0.00 H new HETATM 0 H3 ACE A 1 -8.649 7.978 -3.487 1.00 0.00 H new ATOM 7 N ILE A 2 -8.899 4.864 -4.504 1.00 0.00 N ATOM 8 CA ILE A 2 -8.261 3.561 -4.433 1.00 0.00 C ATOM 9 C ILE A 2 -8.190 2.953 -5.835 1.00 0.00 C ATOM 10 O ILE A 2 -8.504 1.779 -6.024 1.00 0.00 O ATOM 11 CB ILE A 2 -8.974 2.671 -3.413 1.00 0.00 C ATOM 12 CG1 ILE A 2 -10.446 2.481 -3.785 1.00 0.00 C ATOM 13 CG2 ILE A 2 -8.807 3.219 -1.994 1.00 0.00 C ATOM 14 CD1 ILE A 2 -10.669 1.133 -4.471 1.00 0.00 C ATOM 0 H ILE A 2 -9.750 4.892 -5.065 1.00 0.00 H new ATOM 0 HA ILE A 2 -7.236 3.659 -4.076 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.507 1.686 -3.434 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -11.062 2.543 -2.888 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -10.764 3.287 -4.447 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -9.323 2.567 -1.289 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -7.747 3.259 -1.742 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -9.231 4.222 -1.939 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -11.723 1.024 -4.725 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -10.070 1.084 -5.380 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -10.373 0.329 -3.798 1.00 0.00 H new ATOM 25 N TRP A 3 -7.778 3.782 -6.784 1.00 0.00 N ATOM 26 CA TRP A 3 -7.662 3.342 -8.163 1.00 0.00 C ATOM 27 C TRP A 3 -6.203 3.507 -8.592 1.00 0.00 C ATOM 28 O TRP A 3 -5.925 3.873 -9.732 1.00 0.00 O ATOM 29 CB TRP A 3 -8.639 4.100 -9.064 1.00 0.00 C ATOM 30 CG TRP A 3 -9.886 3.299 -9.443 1.00 0.00 C ATOM 31 CD1 TRP A 3 -10.022 2.401 -10.429 1.00 0.00 C ATOM 32 CD2 TRP A 3 -11.176 3.361 -8.799 1.00 0.00 C ATOM 33 NE1 TRP A 3 -11.300 1.882 -10.467 1.00 0.00 N ATOM 34 CE2 TRP A 3 -12.024 2.484 -9.444 1.00 0.00 C ATOM 35 CE3 TRP A 3 -11.612 4.131 -7.707 1.00 0.00 C ATOM 36 CZ2 TRP A 3 -13.360 2.294 -9.071 1.00 0.00 C ATOM 37 CZ3 TRP A 3 -12.949 3.930 -7.346 1.00 0.00 C ATOM 38 CH2 TRP A 3 -13.816 3.052 -7.985 1.00 0.00 C ATOM 0 H TRP A 3 -7.521 4.756 -6.624 1.00 0.00 H new ATOM 0 HA TRP A 3 -7.935 2.291 -8.256 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -8.947 5.015 -8.559 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.120 4.398 -9.975 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -9.231 2.119 -11.108 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -11.649 1.185 -11.125 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -10.966 4.823 -7.187 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -14.004 1.601 -9.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -13.334 4.497 -6.512 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -14.837 2.955 -7.646 1.00 0.00 H new ATOM 48 N GLY A 4 -5.309 3.227 -7.655 1.00 0.00 N ATOM 49 CA GLY A 4 -3.886 3.339 -7.921 1.00 0.00 C ATOM 50 C GLY A 4 -3.070 3.130 -6.643 1.00 0.00 C ATOM 51 O GLY A 4 -2.599 2.026 -6.377 1.00 0.00 O ATOM 0 H GLY A 4 -5.543 2.923 -6.710 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.593 2.601 -8.668 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.667 4.321 -8.340 1.00 0.00 H new ATOM 55 N CYS A 5 -2.928 4.209 -5.887 1.00 0.00 N ATOM 56 CA CYS A 5 -2.178 4.158 -4.644 1.00 0.00 C ATOM 57 C CYS A 5 -2.522 5.403 -3.824 1.00 0.00 C ATOM 58 O CYS A 5 -2.611 6.519 -4.335 1.00 0.00 O ATOM 59 CB CYS A 5 -0.674 4.037 -4.895 1.00 0.00 C ATOM 60 SG CYS A 5 0.169 2.746 -3.908 1.00 0.00 S ATOM 0 H CYS A 5 -3.320 5.124 -6.112 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.459 3.266 -4.083 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.512 3.829 -5.953 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.206 4.999 -4.684 1.00 0.00 H new HETATM 64 N B3S A 6 -2.717 5.185 -2.519 1.00 0.00 N HETATM 65 OD B3S A 6 -2.583 4.893 0.508 1.00 0.00 O HETATM 66 CG B3S A 6 -3.479 5.739 -0.217 1.00 0.00 C HETATM 67 CB B3S A 6 -2.860 6.280 -1.528 1.00 0.00 C HETATM 68 CA B3S A 6 -1.482 6.938 -1.265 1.00 0.00 C HETATM 69 C B3S A 6 -0.480 6.093 -0.473 1.00 0.00 C HETATM 70 O B3S A 6 0.112 6.614 0.471 1.00 0.00 O HETATM 0 HG3 B3S A 6 -3.772 6.578 0.415 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -4.387 5.184 -0.451 1.00 0.00 H new HETATM 0 HD B3S A 6 -3.020 4.579 1.327 1.00 0.00 H new HETATM 0 HB B3S A 6 -3.531 7.040 -1.928 1.00 0.00 H new HETATM 0 HA2 B3S A 6 -1.034 7.194 -2.225 1.00 0.00 H new HETATM 0 HA1 B3S A 6 -1.644 7.873 -0.729 1.00 0.00 H new HETATM 0 H B3S A 6 -3.013 4.239 -2.280 1.00 0.00 H new ATOM 77 N GLY A 7 -0.302 4.841 -0.869 1.00 0.00 N ATOM 78 CA GLY A 7 0.639 3.967 -0.190 1.00 0.00 C ATOM 79 C GLY A 7 2.082 4.343 -0.534 1.00 0.00 C ATOM 80 O GLY A 7 2.777 3.593 -1.218 1.00 0.00 O ATOM 0 H GLY A 7 -0.794 4.411 -1.652 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.489 4.032 0.888 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.451 2.932 -0.476 1.00 0.00 H new ATOM 84 N LYS A 8 2.491 5.503 -0.043 1.00 0.00 N ATOM 85 CA LYS A 8 3.838 5.988 -0.290 1.00 0.00 C ATOM 86 C LYS A 8 4.836 5.124 0.484 1.00 0.00 C ATOM 87 O LYS A 8 5.565 5.625 1.339 1.00 0.00 O ATOM 88 CB LYS A 8 3.939 7.480 0.032 1.00 0.00 C ATOM 89 CG LYS A 8 4.287 8.289 -1.219 1.00 0.00 C ATOM 90 CD LYS A 8 3.601 9.657 -1.196 1.00 0.00 C ATOM 91 CE LYS A 8 3.474 10.229 -2.609 1.00 0.00 C ATOM 92 NZ LYS A 8 2.342 11.181 -2.682 1.00 0.00 N ATOM 0 H LYS A 8 1.913 6.122 0.525 1.00 0.00 H new ATOM 0 HA LYS A 8 4.087 5.896 -1.347 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.993 7.831 0.445 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.700 7.640 0.796 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.367 8.421 -1.282 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.980 7.739 -2.109 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.612 9.565 -0.747 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.172 10.344 -0.571 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.399 10.733 -2.889 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.323 9.420 -3.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.269 11.560 -3.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.459 10.690 -2.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.502 11.962 -2.014 1.00 0.00 H new ATOM 101 N LEU A 9 4.836 3.840 0.157 1.00 0.00 N ATOM 102 CA LEU A 9 5.732 2.900 0.810 1.00 0.00 C ATOM 103 C LEU A 9 5.776 1.600 0.006 1.00 0.00 C ATOM 104 O LEU A 9 6.844 1.021 -0.187 1.00 0.00 O ATOM 105 CB LEU A 9 5.329 2.706 2.273 1.00 0.00 C ATOM 106 CG LEU A 9 5.973 1.519 2.994 1.00 0.00 C ATOM 107 CD1 LEU A 9 7.469 1.756 3.212 1.00 0.00 C ATOM 108 CD2 LEU A 9 5.245 1.212 4.303 1.00 0.00 C ATOM 0 H LEU A 9 4.229 3.428 -0.552 1.00 0.00 H new ATOM 0 HA LEU A 9 6.748 3.294 0.832 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.575 3.616 2.821 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.246 2.590 2.319 1.00 0.00 H new ATOM 0 HG LEU A 9 5.876 0.639 2.358 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.902 0.898 3.726 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.961 1.888 2.248 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.611 2.651 3.817 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.723 0.365 4.795 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.289 2.083 4.957 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.204 0.969 4.092 1.00 0.00 H new ATOM 119 N ILE A 10 4.603 1.178 -0.442 1.00 0.00 N ATOM 120 CA ILE A 10 4.493 -0.043 -1.221 1.00 0.00 C ATOM 121 C ILE A 10 3.148 -0.061 -1.947 1.00 0.00 C ATOM 122 O ILE A 10 2.097 -0.157 -1.313 1.00 0.00 O ATOM 123 CB ILE A 10 4.731 -1.268 -0.334 1.00 0.00 C ATOM 124 CG1 ILE A 10 5.542 -2.332 -1.076 1.00 0.00 C ATOM 125 CG2 ILE A 10 3.409 -1.822 0.200 1.00 0.00 C ATOM 126 CD1 ILE A 10 6.874 -1.764 -1.567 1.00 0.00 C ATOM 0 H ILE A 10 3.719 1.661 -0.280 1.00 0.00 H new ATOM 0 HA ILE A 10 5.268 -0.077 -1.987 1.00 0.00 H new ATOM 0 HB ILE A 10 5.321 -0.958 0.528 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.726 -3.180 -0.416 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.968 -2.706 -1.924 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.606 -2.692 0.827 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.905 -1.056 0.790 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.773 -2.114 -0.636 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.430 -2.541 -2.091 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.687 -0.932 -2.246 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.456 -1.413 -0.715 1.00 0.00 H new ATOM 137 N CYS A 11 3.222 0.032 -3.267 1.00 0.00 N ATOM 138 CA CYS A 11 2.022 0.027 -4.086 1.00 0.00 C ATOM 139 C CYS A 11 1.740 -1.413 -4.518 1.00 0.00 C ATOM 140 O CYS A 11 1.103 -1.644 -5.544 1.00 0.00 O ATOM 141 CB CYS A 11 2.152 0.968 -5.286 1.00 0.00 C ATOM 142 SG CYS A 11 2.031 2.749 -4.882 1.00 0.00 S ATOM 0 H CYS A 11 4.095 0.111 -3.789 1.00 0.00 H new ATOM 0 HA CYS A 11 1.180 0.401 -3.503 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.110 0.784 -5.772 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.375 0.720 -6.010 1.00 0.00 H new ATOM 146 N THR A 12 2.228 -2.344 -3.712 1.00 0.00 N ATOM 147 CA THR A 12 2.037 -3.756 -3.998 1.00 0.00 C ATOM 148 C THR A 12 2.361 -4.599 -2.761 1.00 0.00 C ATOM 149 O THR A 12 3.229 -4.238 -1.970 1.00 0.00 O ATOM 150 CB THR A 12 2.891 -4.112 -5.216 1.00 0.00 C ATOM 151 OG1 THR A 12 2.162 -5.155 -5.858 1.00 0.00 O ATOM 152 CG2 THR A 12 4.218 -4.768 -4.830 1.00 0.00 C ATOM 0 H THR A 12 2.755 -2.149 -2.861 1.00 0.00 H new ATOM 0 HA THR A 12 0.996 -3.974 -4.238 1.00 0.00 H new ATOM 0 HB THR A 12 3.088 -3.211 -5.797 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.644 -5.445 -6.660 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.785 -5.000 -5.732 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.793 -4.085 -4.205 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.022 -5.687 -4.278 1.00 0.00 H new ATOM 160 N THR A 13 1.644 -5.706 -2.636 1.00 0.00 N ATOM 161 CA THR A 13 1.844 -6.603 -1.511 1.00 0.00 C ATOM 162 C THR A 13 1.180 -7.956 -1.782 1.00 0.00 C ATOM 163 O THR A 13 -0.043 -8.070 -1.740 1.00 0.00 O ATOM 164 CB THR A 13 1.316 -5.909 -0.253 1.00 0.00 C ATOM 165 OG1 THR A 13 2.374 -5.037 0.132 1.00 0.00 O ATOM 166 CG2 THR A 13 1.175 -6.869 0.930 1.00 0.00 C ATOM 0 H THR A 13 0.924 -6.002 -3.295 1.00 0.00 H new ATOM 0 HA THR A 13 2.902 -6.819 -1.361 1.00 0.00 H new ATOM 0 HB THR A 13 0.349 -5.454 -0.468 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.073 -5.047 -0.555 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.797 -6.326 1.796 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.479 -7.667 0.670 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.148 -7.299 1.168 1.00 0.00 H new ATOM 174 N ALA A 14 2.019 -8.945 -2.054 1.00 0.00 N ATOM 175 CA ALA A 14 1.529 -10.284 -2.333 1.00 0.00 C ATOM 176 C ALA A 14 1.912 -11.212 -1.178 1.00 0.00 C ATOM 177 O ALA A 14 2.080 -10.763 -0.045 1.00 0.00 O ATOM 178 CB ALA A 14 2.085 -10.763 -3.674 1.00 0.00 C ATOM 0 H ALA A 14 3.034 -8.846 -2.087 1.00 0.00 H new ATOM 0 HA ALA A 14 0.442 -10.286 -2.412 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.717 -11.768 -3.883 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.761 -10.086 -4.465 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.174 -10.777 -3.632 1.00 0.00 H new TER 184 ALA A 14