USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, 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 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= -0.172 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 -37:sc= -0.272! USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -1.216 9.978 -15.530 1.00 0.00 C HETATM 2 O ACE A 1 -0.537 11.000 -15.436 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.796 8.871 -16.433 1.00 0.00 C HETATM 0 H1 ACE A 1 -0.646 7.963 -15.850 1.00 0.00 H new HETATM 0 H2 ACE A 1 -1.570 8.698 -17.181 1.00 0.00 H new HETATM 0 H3 ACE A 1 0.136 9.141 -16.930 1.00 0.00 H new ATOM 7 N ILE A 2 -2.344 9.764 -14.869 1.00 0.00 N ATOM 8 CA ILE A 2 -2.874 10.759 -13.952 1.00 0.00 C ATOM 9 C ILE A 2 -3.323 10.069 -12.662 1.00 0.00 C ATOM 10 O ILE A 2 -4.410 10.342 -12.153 1.00 0.00 O ATOM 11 CB ILE A 2 -3.977 11.577 -14.627 1.00 0.00 C ATOM 12 CG1 ILE A 2 -5.101 10.670 -15.133 1.00 0.00 C ATOM 13 CG2 ILE A 2 -3.403 12.455 -15.742 1.00 0.00 C ATOM 14 CD1 ILE A 2 -6.292 10.685 -14.172 1.00 0.00 C ATOM 0 H ILE A 2 -2.906 8.916 -14.950 1.00 0.00 H new ATOM 0 HA ILE A 2 -2.099 11.476 -13.679 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.412 12.244 -13.883 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.422 11.000 -16.121 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.730 9.651 -15.242 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.207 13.026 -16.206 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.666 13.140 -15.323 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.926 11.825 -16.493 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.077 10.033 -14.555 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.973 10.332 -13.191 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.676 11.701 -14.084 1.00 0.00 H new ATOM 25 N TRP A 3 -2.465 9.189 -12.169 1.00 0.00 N ATOM 26 CA TRP A 3 -2.760 8.458 -10.948 1.00 0.00 C ATOM 27 C TRP A 3 -1.456 7.835 -10.445 1.00 0.00 C ATOM 28 O TRP A 3 -0.510 7.661 -11.210 1.00 0.00 O ATOM 29 CB TRP A 3 -3.864 7.426 -11.181 1.00 0.00 C ATOM 30 CG TRP A 3 -4.148 6.534 -9.970 1.00 0.00 C ATOM 31 CD1 TRP A 3 -4.538 6.907 -8.744 1.00 0.00 C ATOM 32 CD2 TRP A 3 -4.044 5.096 -9.919 1.00 0.00 C ATOM 33 NE1 TRP A 3 -4.694 5.819 -7.909 1.00 0.00 N ATOM 34 CE2 TRP A 3 -4.384 4.682 -8.647 1.00 0.00 C ATOM 35 CE3 TRP A 3 -3.676 4.173 -10.915 1.00 0.00 C ATOM 36 CZ2 TRP A 3 -4.390 3.339 -8.253 1.00 0.00 C ATOM 37 CZ3 TRP A 3 -3.687 2.835 -10.505 1.00 0.00 C ATOM 38 CH2 TRP A 3 -4.027 2.402 -9.229 1.00 0.00 C ATOM 0 H TRP A 3 -1.565 8.965 -12.593 1.00 0.00 H new ATOM 0 HA TRP A 3 -3.146 9.128 -10.180 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.781 7.946 -11.459 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.586 6.796 -12.026 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.709 7.931 -8.446 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -4.983 5.844 -6.931 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.406 4.473 -11.917 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.660 3.041 -7.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -3.412 2.085 -11.232 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.011 1.349 -8.991 1.00 0.00 H new ATOM 48 N GLY A 4 -1.449 7.516 -9.158 1.00 0.00 N ATOM 49 CA GLY A 4 -0.278 6.916 -8.542 1.00 0.00 C ATOM 50 C GLY A 4 -0.677 5.795 -7.581 1.00 0.00 C ATOM 51 O GLY A 4 -0.712 4.627 -7.964 1.00 0.00 O ATOM 0 H GLY A 4 -2.236 7.662 -8.526 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.381 6.520 -9.315 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.285 7.678 -8.003 1.00 0.00 H new ATOM 55 N CYS A 5 -0.966 6.191 -6.349 1.00 0.00 N ATOM 56 CA CYS A 5 -1.362 5.234 -5.331 1.00 0.00 C ATOM 57 C CYS A 5 -2.052 5.997 -4.197 1.00 0.00 C ATOM 58 O CYS A 5 -2.155 7.223 -4.202 1.00 0.00 O ATOM 59 CB CYS A 5 -0.169 4.420 -4.826 1.00 0.00 C ATOM 60 SG CYS A 5 0.097 2.830 -5.692 1.00 0.00 S ATOM 0 H CYS A 5 -0.934 7.161 -6.034 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.057 4.511 -5.758 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.732 5.025 -4.922 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.307 4.220 -3.763 1.00 0.00 H new HETATM 64 N B3S A 6 -2.532 5.231 -3.211 1.00 0.00 N HETATM 65 OD B3S A 6 -5.154 6.545 -0.861 1.00 0.00 O HETATM 66 CG B3S A 6 -4.532 6.213 -2.105 1.00 0.00 C HETATM 67 CB B3S A 6 -3.053 5.787 -1.938 1.00 0.00 C HETATM 68 CA B3S A 6 -2.898 4.743 -0.803 1.00 0.00 C HETATM 69 C B3S A 6 -1.779 5.018 0.207 1.00 0.00 C HETATM 70 O B3S A 6 -2.090 5.315 1.359 1.00 0.00 O HETATM 0 HG3 B3S A 6 -4.585 7.072 -2.774 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -5.087 5.404 -2.580 1.00 0.00 H new HETATM 0 HD B3S A 6 -6.084 6.808 -1.020 1.00 0.00 H new HETATM 0 HB B3S A 6 -2.476 6.672 -1.671 1.00 0.00 H new HETATM 0 HA2 B3S A 6 -3.842 4.679 -0.262 1.00 0.00 H new HETATM 0 HA1 B3S A 6 -2.722 3.767 -1.254 1.00 0.00 H new ATOM 77 N GLY A 7 -0.533 4.929 -0.236 1.00 0.00 N ATOM 78 CA GLY A 7 0.594 5.186 0.644 1.00 0.00 C ATOM 79 C GLY A 7 1.920 4.934 -0.075 1.00 0.00 C ATOM 80 O GLY A 7 2.187 3.817 -0.517 1.00 0.00 O ATOM 0 H GLY A 7 -0.280 4.683 -1.193 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.557 6.217 0.996 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.526 4.546 1.524 1.00 0.00 H new ATOM 84 N LYS A 8 2.715 5.989 -0.171 1.00 0.00 N ATOM 85 CA LYS A 8 4.007 5.895 -0.829 1.00 0.00 C ATOM 86 C LYS A 8 4.943 5.028 0.016 1.00 0.00 C ATOM 87 O LYS A 8 5.937 5.519 0.551 1.00 0.00 O ATOM 88 CB LYS A 8 4.561 7.291 -1.123 1.00 0.00 C ATOM 89 CG LYS A 8 3.951 7.863 -2.404 1.00 0.00 C ATOM 90 CD LYS A 8 4.592 7.237 -3.644 1.00 0.00 C ATOM 91 CE LYS A 8 3.535 6.583 -4.536 1.00 0.00 C ATOM 92 NZ LYS A 8 3.933 6.668 -5.960 1.00 0.00 N ATOM 0 H LYS A 8 2.489 6.914 0.196 1.00 0.00 H new ATOM 0 HA LYS A 8 3.906 5.406 -1.798 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.347 7.955 -0.286 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.645 7.243 -1.222 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.877 7.679 -2.413 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.089 8.944 -2.425 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.126 8.002 -4.208 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.328 6.493 -3.341 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.405 5.539 -4.250 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.573 7.075 -4.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.205 6.219 -6.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.034 7.666 -6.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.840 6.178 -6.097 1.00 0.00 H new ATOM 101 N LEU A 9 4.593 3.753 0.110 1.00 0.00 N ATOM 102 CA LEU A 9 5.389 2.813 0.879 1.00 0.00 C ATOM 103 C LEU A 9 5.544 1.514 0.087 1.00 0.00 C ATOM 104 O LEU A 9 6.641 0.964 -0.003 1.00 0.00 O ATOM 105 CB LEU A 9 4.788 2.617 2.272 1.00 0.00 C ATOM 106 CG LEU A 9 5.738 2.838 3.450 1.00 0.00 C ATOM 107 CD1 LEU A 9 6.952 1.911 3.359 1.00 0.00 C ATOM 108 CD2 LEU A 9 6.146 4.308 3.557 1.00 0.00 C ATOM 0 H LEU A 9 3.768 3.350 -0.334 1.00 0.00 H new ATOM 0 HA LEU A 9 6.392 3.207 1.042 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.943 3.297 2.380 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.392 1.603 2.336 1.00 0.00 H new ATOM 0 HG LEU A 9 5.208 2.583 4.368 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.611 2.089 4.209 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.619 0.873 3.370 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.492 2.109 2.433 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.821 4.437 4.403 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.650 4.613 2.640 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.258 4.922 3.705 1.00 0.00 H new ATOM 119 N ILE A 10 4.431 1.060 -0.468 1.00 0.00 N ATOM 120 CA ILE A 10 4.429 -0.165 -1.250 1.00 0.00 C ATOM 121 C ILE A 10 3.133 -0.245 -2.060 1.00 0.00 C ATOM 122 O ILE A 10 2.048 -0.365 -1.492 1.00 0.00 O ATOM 123 CB ILE A 10 4.666 -1.376 -0.348 1.00 0.00 C ATOM 124 CG1 ILE A 10 5.563 -2.406 -1.038 1.00 0.00 C ATOM 125 CG2 ILE A 10 3.340 -1.987 0.111 1.00 0.00 C ATOM 126 CD1 ILE A 10 6.899 -1.784 -1.447 1.00 0.00 C ATOM 0 H ILE A 10 3.523 1.519 -0.392 1.00 0.00 H new ATOM 0 HA ILE A 10 5.252 -0.163 -1.964 1.00 0.00 H new ATOM 0 HB ILE A 10 5.191 -1.038 0.546 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.740 -3.247 -0.367 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.057 -2.802 -1.919 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.538 -2.847 0.751 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.770 -1.243 0.668 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.766 -2.307 -0.759 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.517 -2.538 -1.935 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.720 -0.959 -2.137 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.413 -1.411 -0.561 1.00 0.00 H new ATOM 137 N CYS A 11 3.289 -0.178 -3.374 1.00 0.00 N ATOM 138 CA CYS A 11 2.145 -0.241 -4.267 1.00 0.00 C ATOM 139 C CYS A 11 1.942 -1.700 -4.684 1.00 0.00 C ATOM 140 O CYS A 11 1.384 -1.974 -5.746 1.00 0.00 O ATOM 141 CB CYS A 11 2.320 0.680 -5.477 1.00 0.00 C ATOM 142 SG CYS A 11 2.079 2.459 -5.128 1.00 0.00 S ATOM 0 H CYS A 11 4.190 -0.081 -3.841 1.00 0.00 H new ATOM 0 HA CYS A 11 1.255 0.115 -3.748 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.321 0.536 -5.884 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.615 0.377 -6.251 1.00 0.00 H new ATOM 146 N THR A 12 2.407 -2.597 -3.828 1.00 0.00 N ATOM 147 CA THR A 12 2.283 -4.020 -4.094 1.00 0.00 C ATOM 148 C THR A 12 2.551 -4.826 -2.821 1.00 0.00 C ATOM 149 O THR A 12 3.168 -4.324 -1.883 1.00 0.00 O ATOM 150 CB THR A 12 3.229 -4.370 -5.245 1.00 0.00 C ATOM 151 OG1 THR A 12 2.581 -5.450 -5.911 1.00 0.00 O ATOM 152 CG2 THR A 12 4.548 -4.969 -4.756 1.00 0.00 C ATOM 0 H THR A 12 2.871 -2.366 -2.949 1.00 0.00 H new ATOM 0 HA THR A 12 1.269 -4.279 -4.397 1.00 0.00 H new ATOM 0 HB THR A 12 3.433 -3.475 -5.832 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.126 -5.739 -6.673 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.182 -5.199 -5.612 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.056 -4.253 -4.110 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.347 -5.883 -4.197 1.00 0.00 H new ATOM 160 N THR A 13 2.073 -6.062 -2.830 1.00 0.00 N ATOM 161 CA THR A 13 2.254 -6.942 -1.688 1.00 0.00 C ATOM 162 C THR A 13 2.138 -8.406 -2.119 1.00 0.00 C ATOM 163 O THR A 13 3.146 -9.093 -2.275 1.00 0.00 O ATOM 164 CB THR A 13 1.238 -6.542 -0.618 1.00 0.00 C ATOM 165 OG1 THR A 13 1.411 -5.134 -0.483 1.00 0.00 O ATOM 166 CG2 THR A 13 1.594 -7.095 0.764 1.00 0.00 C ATOM 0 H THR A 13 1.561 -6.475 -3.610 1.00 0.00 H new ATOM 0 HA THR A 13 3.253 -6.839 -1.264 1.00 0.00 H new ATOM 0 HB THR A 13 0.249 -6.897 -0.907 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.362 -4.912 -0.566 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.840 -6.782 1.486 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.627 -8.184 0.723 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.569 -6.714 1.068 1.00 0.00 H new ATOM 174 N ALA A 14 0.899 -8.839 -2.301 1.00 0.00 N ATOM 175 CA ALA A 14 0.638 -10.208 -2.712 1.00 0.00 C ATOM 176 C ALA A 14 1.409 -10.506 -3.999 1.00 0.00 C ATOM 177 O ALA A 14 2.253 -9.716 -4.418 1.00 0.00 O ATOM 178 CB ALA A 14 -0.870 -10.414 -2.873 1.00 0.00 C ATOM 0 H ALA A 14 0.065 -8.266 -2.171 1.00 0.00 H new ATOM 0 HA ALA A 14 0.983 -10.909 -1.952 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.066 -11.441 -3.181 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.367 -10.219 -1.923 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.252 -9.729 -3.630 1.00 0.00 H new TER 184 ALA A 14