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 9:sc= 0.74 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -5.808 14.336 -4.396 1.00 0.00 C HETATM 2 O ACE A 1 -6.070 14.479 -5.591 1.00 0.00 O HETATM 3 CH3 ACE A 1 -6.022 15.455 -3.436 1.00 0.00 C HETATM 0 H1 ACE A 1 -6.734 15.146 -2.670 1.00 0.00 H new HETATM 0 H2 ACE A 1 -5.074 15.717 -2.966 1.00 0.00 H new HETATM 0 H3 ACE A 1 -6.415 16.321 -3.969 1.00 0.00 H new ATOM 7 N ILE A 2 -5.329 13.223 -3.861 1.00 0.00 N ATOM 8 CA ILE A 2 -5.070 12.050 -4.679 1.00 0.00 C ATOM 9 C ILE A 2 -4.885 10.831 -3.773 1.00 0.00 C ATOM 10 O ILE A 2 -3.833 10.665 -3.159 1.00 0.00 O ATOM 11 CB ILE A 2 -3.890 12.302 -5.619 1.00 0.00 C ATOM 12 CG1 ILE A 2 -3.236 10.986 -6.046 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.881 13.264 -4.988 1.00 0.00 C ATOM 14 CD1 ILE A 2 -4.170 10.179 -6.950 1.00 0.00 C ATOM 0 H ILE A 2 -5.113 13.108 -2.871 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.923 11.841 -5.325 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.271 12.780 -6.522 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.304 11.193 -6.572 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.981 10.399 -5.164 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.052 13.426 -5.677 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.369 14.216 -4.777 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.502 12.837 -4.059 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.682 9.248 -7.240 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.091 9.954 -6.413 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.403 10.759 -7.843 1.00 0.00 H new ATOM 25 N TRP A 3 -5.924 10.011 -3.719 1.00 0.00 N ATOM 26 CA TRP A 3 -5.889 8.813 -2.897 1.00 0.00 C ATOM 27 C TRP A 3 -5.725 7.608 -3.826 1.00 0.00 C ATOM 28 O TRP A 3 -6.632 7.278 -4.588 1.00 0.00 O ATOM 29 CB TRP A 3 -7.132 8.720 -2.011 1.00 0.00 C ATOM 30 CG TRP A 3 -8.439 8.543 -2.788 1.00 0.00 C ATOM 31 CD1 TRP A 3 -9.144 7.418 -2.972 1.00 0.00 C ATOM 32 CD2 TRP A 3 -9.173 9.574 -3.482 1.00 0.00 C ATOM 33 NE1 TRP A 3 -10.273 7.647 -3.731 1.00 0.00 N ATOM 34 CE2 TRP A 3 -10.291 9.001 -4.051 1.00 0.00 C ATOM 35 CE3 TRP A 3 -8.900 10.946 -3.624 1.00 0.00 C ATOM 36 CZ2 TRP A 3 -11.227 9.724 -4.801 1.00 0.00 C ATOM 37 CZ3 TRP A 3 -9.844 11.654 -4.376 1.00 0.00 C ATOM 38 CH2 TRP A 3 -10.975 11.092 -4.956 1.00 0.00 C ATOM 0 H TRP A 3 -6.795 10.152 -4.231 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.044 8.841 -2.210 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.014 7.882 -1.324 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.201 9.623 -1.404 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -8.863 6.453 -2.576 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -10.967 6.952 -4.007 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -8.031 11.416 -3.187 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -12.096 9.252 -5.236 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -9.682 12.713 -4.516 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -11.656 11.708 -5.524 1.00 0.00 H new ATOM 48 N GLY A 4 -4.560 6.983 -3.731 1.00 0.00 N ATOM 49 CA GLY A 4 -4.265 5.822 -4.553 1.00 0.00 C ATOM 50 C GLY A 4 -4.251 4.544 -3.712 1.00 0.00 C ATOM 51 O GLY A 4 -5.159 3.722 -3.811 1.00 0.00 O ATOM 0 H GLY A 4 -3.810 7.259 -3.097 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.010 5.733 -5.344 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.298 5.952 -5.039 1.00 0.00 H new ATOM 55 N CYS A 5 -3.208 4.419 -2.903 1.00 0.00 N ATOM 56 CA CYS A 5 -3.064 3.254 -2.045 1.00 0.00 C ATOM 57 C CYS A 5 -2.965 3.736 -0.597 1.00 0.00 C ATOM 58 O CYS A 5 -2.765 4.916 -0.310 1.00 0.00 O ATOM 59 CB CYS A 5 -1.859 2.401 -2.448 1.00 0.00 C ATOM 60 SG CYS A 5 -0.541 3.307 -3.337 1.00 0.00 S ATOM 0 H CYS A 5 -2.456 5.104 -2.824 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.935 2.608 -2.153 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.431 1.954 -1.550 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.206 1.582 -3.078 1.00 0.00 H new HETATM 64 N B3S A 6 -3.112 2.779 0.328 1.00 0.00 N HETATM 65 OD B3S A 6 -4.744 2.299 3.209 1.00 0.00 O HETATM 66 CG B3S A 6 -3.510 1.886 2.614 1.00 0.00 C HETATM 67 CB B3S A 6 -2.852 3.004 1.771 1.00 0.00 C HETATM 68 CA B3S A 6 -1.324 3.071 2.029 1.00 0.00 C HETATM 69 C B3S A 6 -0.650 4.407 1.701 1.00 0.00 C HETATM 70 O B3S A 6 -0.667 5.296 2.551 1.00 0.00 O HETATM 0 HG3 B3S A 6 -3.689 1.017 1.981 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -2.820 1.573 3.398 1.00 0.00 H new HETATM 0 HD B3S A 6 -5.121 1.558 3.729 1.00 0.00 H new HETATM 0 HB B3S A 6 -3.292 3.955 2.070 1.00 0.00 H new HETATM 0 HA2 B3S A 6 -1.142 2.842 3.079 1.00 0.00 H new HETATM 0 HA1 B3S A 6 -0.841 2.289 1.443 1.00 0.00 H new HETATM 0 H B3S A 6 -3.659 1.972 0.028 1.00 0.00 H new ATOM 77 N GLY A 7 -0.098 4.524 0.503 1.00 0.00 N ATOM 78 CA GLY A 7 0.551 5.759 0.095 1.00 0.00 C ATOM 79 C GLY A 7 1.705 5.480 -0.871 1.00 0.00 C ATOM 80 O GLY A 7 1.496 4.921 -1.947 1.00 0.00 O ATOM 0 H GLY A 7 -0.086 3.784 -0.199 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.176 6.416 -0.382 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.926 6.284 0.973 1.00 0.00 H new ATOM 84 N LYS A 8 2.896 5.880 -0.450 1.00 0.00 N ATOM 85 CA LYS A 8 4.082 5.680 -1.265 1.00 0.00 C ATOM 86 C LYS A 8 5.082 4.813 -0.497 1.00 0.00 C ATOM 87 O LYS A 8 6.288 5.045 -0.563 1.00 0.00 O ATOM 88 CB LYS A 8 4.655 7.025 -1.718 1.00 0.00 C ATOM 89 CG LYS A 8 3.735 7.697 -2.740 1.00 0.00 C ATOM 90 CD LYS A 8 3.916 7.080 -4.128 1.00 0.00 C ATOM 91 CE LYS A 8 2.886 7.637 -5.113 1.00 0.00 C ATOM 92 NZ LYS A 8 3.536 7.996 -6.394 1.00 0.00 N ATOM 0 H LYS A 8 3.065 6.341 0.444 1.00 0.00 H new ATOM 0 HA LYS A 8 3.830 5.143 -2.180 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.784 7.678 -0.855 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.642 6.875 -2.155 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.697 7.593 -2.424 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.950 8.765 -2.782 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.922 7.286 -4.493 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.815 5.997 -4.064 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.105 6.897 -5.289 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.402 8.515 -4.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.823 8.372 -7.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.265 8.718 -6.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.977 7.150 -6.809 1.00 0.00 H new ATOM 101 N LEU A 9 4.544 3.832 0.212 1.00 0.00 N ATOM 102 CA LEU A 9 5.374 2.930 0.991 1.00 0.00 C ATOM 103 C LEU A 9 5.454 1.577 0.281 1.00 0.00 C ATOM 104 O LEU A 9 6.542 1.112 -0.056 1.00 0.00 O ATOM 105 CB LEU A 9 4.862 2.839 2.430 1.00 0.00 C ATOM 106 CG LEU A 9 5.930 2.660 3.512 1.00 0.00 C ATOM 107 CD1 LEU A 9 7.240 2.148 2.910 1.00 0.00 C ATOM 108 CD2 LEU A 9 6.130 3.955 4.303 1.00 0.00 C ATOM 0 H LEU A 9 3.543 3.642 0.263 1.00 0.00 H new ATOM 0 HA LEU A 9 6.391 3.315 1.062 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.297 3.744 2.652 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.164 2.004 2.494 1.00 0.00 H new ATOM 0 HG LEU A 9 5.582 1.903 4.215 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.982 2.030 3.700 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.067 1.186 2.427 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.606 2.863 2.173 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.894 3.801 5.065 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.447 4.749 3.627 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.192 4.238 4.781 1.00 0.00 H new ATOM 119 N ILE A 10 4.289 0.982 0.075 1.00 0.00 N ATOM 120 CA ILE A 10 4.213 -0.308 -0.589 1.00 0.00 C ATOM 121 C ILE A 10 2.862 -0.435 -1.296 1.00 0.00 C ATOM 122 O ILE A 10 1.834 -0.628 -0.648 1.00 0.00 O ATOM 123 CB ILE A 10 4.498 -1.438 0.402 1.00 0.00 C ATOM 124 CG1 ILE A 10 5.997 -1.555 0.685 1.00 0.00 C ATOM 125 CG2 ILE A 10 3.902 -2.760 -0.087 1.00 0.00 C ATOM 126 CD1 ILE A 10 6.787 -1.737 -0.613 1.00 0.00 C ATOM 0 H ILE A 10 3.389 1.370 0.357 1.00 0.00 H new ATOM 0 HA ILE A 10 4.983 -0.387 -1.357 1.00 0.00 H new ATOM 0 HB ILE A 10 4.010 -1.195 1.346 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.344 -0.661 1.204 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.181 -2.400 1.348 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.119 -3.546 0.636 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.823 -2.654 -0.195 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.339 -3.022 -1.050 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.850 -1.818 -0.384 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.455 -2.645 -1.117 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.620 -0.879 -1.264 1.00 0.00 H new ATOM 137 N CYS A 11 2.907 -0.323 -2.614 1.00 0.00 N ATOM 138 CA CYS A 11 1.699 -0.423 -3.416 1.00 0.00 C ATOM 139 C CYS A 11 1.914 -1.505 -4.477 1.00 0.00 C ATOM 140 O CYS A 11 1.565 -1.315 -5.641 1.00 0.00 O ATOM 141 CB CYS A 11 1.321 0.921 -4.041 1.00 0.00 C ATOM 142 SG CYS A 11 1.106 2.290 -2.845 1.00 0.00 S ATOM 0 H CYS A 11 3.761 -0.164 -3.148 1.00 0.00 H new ATOM 0 HA CYS A 11 0.860 -0.702 -2.779 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.092 1.202 -4.759 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.394 0.798 -4.601 1.00 0.00 H new ATOM 146 N THR A 12 2.487 -2.615 -4.036 1.00 0.00 N ATOM 147 CA THR A 12 2.753 -3.727 -4.932 1.00 0.00 C ATOM 148 C THR A 12 3.069 -4.993 -4.133 1.00 0.00 C ATOM 149 O THR A 12 3.433 -4.916 -2.961 1.00 0.00 O ATOM 150 CB THR A 12 3.879 -3.311 -5.881 1.00 0.00 C ATOM 151 OG1 THR A 12 3.606 -4.030 -7.081 1.00 0.00 O ATOM 152 CG2 THR A 12 5.245 -3.836 -5.434 1.00 0.00 C ATOM 0 H THR A 12 2.775 -2.768 -3.069 1.00 0.00 H new ATOM 0 HA THR A 12 1.876 -3.970 -5.532 1.00 0.00 H new ATOM 0 HB THR A 12 3.913 -2.224 -5.949 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.288 -3.817 -7.752 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.008 -3.513 -6.142 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.479 -3.445 -4.444 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.222 -4.925 -5.398 1.00 0.00 H new ATOM 160 N THR A 13 2.917 -6.129 -4.800 1.00 0.00 N ATOM 161 CA THR A 13 3.181 -7.409 -4.166 1.00 0.00 C ATOM 162 C THR A 13 3.293 -8.512 -5.220 1.00 0.00 C ATOM 163 O THR A 13 2.285 -9.071 -5.648 1.00 0.00 O ATOM 164 CB THR A 13 2.079 -7.662 -3.135 1.00 0.00 C ATOM 165 OG1 THR A 13 2.480 -6.895 -2.003 1.00 0.00 O ATOM 166 CG2 THR A 13 2.075 -9.106 -2.626 1.00 0.00 C ATOM 0 H THR A 13 2.615 -6.189 -5.772 1.00 0.00 H new ATOM 0 HA THR A 13 4.138 -7.403 -3.644 1.00 0.00 H new ATOM 0 HB THR A 13 1.109 -7.429 -3.575 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.240 -6.326 -2.246 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.275 -9.233 -1.897 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.915 -9.786 -3.463 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.033 -9.329 -2.155 1.00 0.00 H new ATOM 174 N ALA A 14 4.528 -8.793 -5.607 1.00 0.00 N ATOM 175 CA ALA A 14 4.786 -9.820 -6.603 1.00 0.00 C ATOM 176 C ALA A 14 4.643 -11.199 -5.956 1.00 0.00 C ATOM 177 O ALA A 14 4.439 -12.195 -6.648 1.00 0.00 O ATOM 178 CB ALA A 14 6.171 -9.603 -7.215 1.00 0.00 C ATOM 0 H ALA A 14 5.362 -8.327 -5.249 1.00 0.00 H new ATOM 0 HA ALA A 14 4.060 -9.759 -7.413 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.364 -10.373 -7.962 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.210 -8.622 -7.688 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.928 -9.659 -6.432 1.00 0.00 H new TER 184 ALA A 14