USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 hydrogens (8 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 11 SET HG : A 11 SET OG : A 11 SET CB :(short bond) USER MOD NoAdj-H: A 11 SET HB3 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HB2 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HA : A 11 SET CA : A 11 SET CB :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET NT : A 5 GLU CD :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET NT : A 11 SET C :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot -160:sc= 0.384 USER MOD Single : A 8 LYS NZ :NH3+ -139:sc= 0.235 (180deg=0.0199) USER MOD Single : A 12 THR OG1 : rot -31:sc= 0.0509 USER MOD Single : A 13 THR OG1 : rot 49:sc= 0.00168 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -1.028 6.765 5.091 1.00 0.00 C HETATM 2 O ACE A 1 -1.357 6.526 6.255 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.956 8.205 4.591 1.00 0.00 C HETATM 0 H1 ACE A 1 0.059 8.424 4.259 1.00 0.00 H new HETATM 0 H2 ACE A 1 -1.647 8.336 3.758 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.228 8.885 5.399 1.00 0.00 H new ATOM 7 N ILE A 2 -0.720 5.827 4.183 1.00 0.00 N ATOM 8 CA ILE A 2 -0.730 4.363 4.485 1.00 0.00 C ATOM 9 C ILE A 2 0.737 3.825 4.452 1.00 0.00 C ATOM 10 O ILE A 2 1.596 4.221 3.658 1.00 0.00 O ATOM 11 CB ILE A 2 -1.774 3.582 3.599 1.00 0.00 C ATOM 12 CG1 ILE A 2 -3.257 3.956 3.914 1.00 0.00 C ATOM 13 CG2 ILE A 2 -1.639 2.036 3.607 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.736 3.716 5.363 1.00 0.00 C ATOM 0 H ILE A 2 -0.457 6.046 3.222 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.095 4.183 5.496 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.513 3.922 2.597 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.400 5.010 3.678 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.902 3.388 3.243 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.405 1.601 2.966 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.653 1.755 3.237 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.764 1.665 4.624 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.780 4.014 5.455 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.638 2.659 5.608 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.128 4.306 6.049 1.00 0.00 H new ATOM 26 N TRP A 3 0.948 2.860 5.350 1.00 0.00 N ATOM 27 CA TRP A 3 2.233 2.162 5.586 1.00 0.00 C ATOM 28 C TRP A 3 2.259 0.802 4.830 1.00 0.00 C ATOM 29 O TRP A 3 1.703 -0.204 5.281 1.00 0.00 O ATOM 30 CB TRP A 3 2.509 2.014 7.116 1.00 0.00 C ATOM 31 CG TRP A 3 1.321 1.759 8.077 1.00 0.00 C ATOM 32 CD1 TRP A 3 0.664 0.531 8.299 1.00 0.00 C ATOM 33 CD2 TRP A 3 0.543 2.710 8.723 1.00 0.00 C ATOM 34 NE1 TRP A 3 -0.484 0.682 9.099 1.00 0.00 N ATOM 35 CE2 TRP A 3 -0.551 2.045 9.333 1.00 0.00 C ATOM 36 CE3 TRP A 3 0.619 4.129 8.742 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -1.570 2.791 9.972 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -0.394 4.842 9.384 1.00 0.00 C ATOM 39 CH2 TRP A 3 -1.470 4.184 9.992 1.00 0.00 C ATOM 0 H TRP A 3 0.204 2.523 5.962 1.00 0.00 H new ATOM 0 HA TRP A 3 3.047 2.763 5.182 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.216 1.195 7.244 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.011 2.923 7.448 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.002 -0.415 7.902 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.119 -0.044 9.430 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.443 4.644 8.270 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.409 2.293 10.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.347 5.921 9.412 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.236 4.764 10.485 1.00 0.00 H new ATOM 50 N GLY A 4 2.903 0.815 3.654 1.00 0.00 N ATOM 51 CA GLY A 4 3.061 -0.378 2.790 1.00 0.00 C ATOM 52 C GLY A 4 1.786 -0.845 2.043 1.00 0.00 C ATOM 53 O GLY A 4 1.529 -0.347 0.943 1.00 0.00 O ATOM 0 H GLY A 4 3.334 1.655 3.268 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.835 -0.168 2.052 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.422 -1.203 3.405 1.00 0.00 H new ATOM 57 N GLU A 5 1.009 -1.798 2.610 1.00 0.00 N ATOM 58 CA GLU A 5 -0.231 -2.314 1.968 1.00 0.00 C ATOM 59 C GLU A 5 -1.265 -2.649 3.084 1.00 0.00 C ATOM 60 O GLU A 5 -1.404 -3.797 3.517 1.00 0.00 O ATOM 61 CB GLU A 5 0.132 -3.508 1.037 1.00 0.00 C ATOM 62 CG GLU A 5 -1.035 -4.101 0.206 1.00 0.00 C ATOM 63 CD GLU A 5 -0.542 -5.159 -0.797 1.00 0.00 C ATOM 64 OE1 GLU A 5 -0.002 -6.193 -0.394 1.00 0.00 O ATOM 0 H GLU A 5 1.216 -2.228 3.512 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.702 -1.571 1.325 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.913 -3.183 0.349 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.557 -4.304 1.649 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.768 -4.550 0.877 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.543 -3.300 -0.331 1.00 0.00 H new ATOM 71 N SER A 6 -1.977 -1.609 3.550 1.00 0.00 N ATOM 72 CA SER A 6 -3.031 -1.725 4.599 1.00 0.00 C ATOM 73 C SER A 6 -4.095 -0.631 4.286 1.00 0.00 C ATOM 74 O SER A 6 -4.186 0.394 4.967 1.00 0.00 O ATOM 75 CB SER A 6 -2.413 -1.644 6.021 1.00 0.00 C ATOM 76 OG SER A 6 -1.690 -0.432 6.231 1.00 0.00 O ATOM 0 H SER A 6 -1.845 -0.655 3.214 1.00 0.00 H new ATOM 0 HA SER A 6 -3.524 -2.697 4.585 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.206 -1.724 6.764 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.746 -2.493 6.174 1.00 0.00 H new ATOM 0 HG SER A 6 -1.066 -0.548 6.978 1.00 0.00 H new ATOM 82 N GLY A 7 -4.909 -0.874 3.243 1.00 0.00 N ATOM 83 CA GLY A 7 -5.929 0.091 2.763 1.00 0.00 C ATOM 84 C GLY A 7 -5.745 0.303 1.246 1.00 0.00 C ATOM 85 O GLY A 7 -6.598 -0.122 0.463 1.00 0.00 O ATOM 0 H GLY A 7 -4.883 -1.741 2.707 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.931 -0.285 2.972 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.828 1.039 3.291 1.00 0.00 H new ATOM 89 N LYS A 8 -4.634 0.956 0.838 1.00 0.00 N ATOM 90 CA LYS A 8 -4.315 1.196 -0.596 1.00 0.00 C ATOM 91 C LYS A 8 -3.814 -0.108 -1.297 1.00 0.00 C ATOM 92 O LYS A 8 -3.036 -0.878 -0.720 1.00 0.00 O ATOM 93 CB LYS A 8 -3.324 2.388 -0.748 1.00 0.00 C ATOM 94 CG LYS A 8 -1.838 2.159 -0.362 1.00 0.00 C ATOM 95 CD LYS A 8 -0.969 3.426 -0.529 1.00 0.00 C ATOM 96 CE LYS A 8 0.555 3.206 -0.426 1.00 0.00 C ATOM 97 NZ LYS A 8 1.007 2.788 0.918 1.00 0.00 N ATOM 0 H LYS A 8 -3.937 1.330 1.482 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.232 1.480 -1.112 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.352 2.714 -1.788 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.701 3.214 -0.145 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.785 1.823 0.673 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.427 1.359 -0.978 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.189 3.871 -1.499 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.266 4.151 0.229 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.853 2.449 -1.151 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.066 4.129 -0.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.890 3.283 1.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.276 3.025 1.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.173 1.761 0.925 1.00 0.00 H new ATOM 111 N LEU A 9 -4.237 -0.326 -2.556 1.00 0.00 N ATOM 112 CA LEU A 9 -3.844 -1.530 -3.352 1.00 0.00 C ATOM 113 C LEU A 9 -2.474 -1.427 -4.111 1.00 0.00 C ATOM 114 O LEU A 9 -2.368 -1.798 -5.284 1.00 0.00 O ATOM 115 CB LEU A 9 -5.060 -1.989 -4.222 1.00 0.00 C ATOM 116 CG LEU A 9 -5.815 -0.979 -5.142 1.00 0.00 C ATOM 117 CD1 LEU A 9 -4.951 -0.356 -6.255 1.00 0.00 C ATOM 118 CD2 LEU A 9 -7.051 -1.653 -5.771 1.00 0.00 C ATOM 0 H LEU A 9 -4.855 0.313 -3.056 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.612 -2.330 -2.648 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.709 -2.801 -4.859 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.798 -2.414 -3.541 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.109 -0.158 -4.488 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.557 0.332 -6.844 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.118 0.186 -5.808 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.566 -1.145 -6.901 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.569 -0.938 -6.410 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.735 -2.510 -6.366 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.724 -1.988 -4.982 1.00 0.00 H new ATOM 130 N ILE A 10 -1.404 -0.983 -3.417 1.00 0.00 N ATOM 131 CA ILE A 10 -0.033 -0.844 -4.004 1.00 0.00 C ATOM 132 C ILE A 10 0.757 -2.038 -3.401 1.00 0.00 C ATOM 133 O ILE A 10 1.404 -1.898 -2.356 1.00 0.00 O ATOM 134 CB ILE A 10 0.587 0.574 -3.733 1.00 0.00 C ATOM 135 CG1 ILE A 10 -0.325 1.772 -4.143 1.00 0.00 C ATOM 136 CG2 ILE A 10 1.989 0.755 -4.371 1.00 0.00 C ATOM 137 CD1 ILE A 10 -0.906 1.701 -5.565 1.00 0.00 C ATOM 0 H ILE A 10 -1.455 -0.709 -2.436 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.019 -0.891 -5.093 1.00 0.00 H new ATOM 0 HB ILE A 10 0.683 0.597 -2.648 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.150 1.838 -3.434 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.250 2.693 -4.049 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.364 1.754 -4.149 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.673 0.011 -3.963 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.917 0.627 -5.451 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.524 2.580 -5.750 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.092 1.671 -6.289 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.514 0.802 -5.665 1.00 0.00 H new HETATM 149 N SET A 11 0.692 -3.210 -4.065 1.00 0.00 N HETATM 150 CA SET A 11 1.345 -4.452 -3.551 1.00 0.00 C HETATM 151 CB SET A 11 2.434 -5.017 -4.515 1.00 0.00 C HETATM 152 OG SET A 11 2.435 -6.204 -4.851 1.00 0.00 O HETATM 153 NT SET A 11 -0.678 -4.862 -2.096 1.00 0.00 N HETATM 154 C SET A 11 0.210 -5.448 -3.143 1.00 0.00 C HETATM 0 HA SET A 11 1.936 -4.239 -2.660 1.00 0.00 H new ATOM 160 N THR A 12 3.382 -4.146 -4.921 1.00 0.00 N ATOM 161 CA THR A 12 4.529 -4.500 -5.806 1.00 0.00 C ATOM 162 C THR A 12 5.802 -4.149 -4.978 1.00 0.00 C ATOM 163 O THR A 12 6.415 -5.060 -4.413 1.00 0.00 O ATOM 164 CB THR A 12 4.438 -3.871 -7.232 1.00 0.00 C ATOM 165 OG1 THR A 12 4.244 -2.459 -7.174 1.00 0.00 O ATOM 166 CG2 THR A 12 3.324 -4.468 -8.109 1.00 0.00 C ATOM 0 HA THR A 12 4.542 -5.559 -6.064 1.00 0.00 H new ATOM 0 HB THR A 12 5.397 -4.109 -7.691 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.730 -2.232 -6.371 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.326 -3.979 -9.083 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.497 -5.536 -8.239 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.359 -4.313 -7.627 1.00 0.00 H new ATOM 174 N THR A 13 6.183 -2.856 -4.879 1.00 0.00 N ATOM 175 CA THR A 13 7.354 -2.401 -4.071 1.00 0.00 C ATOM 176 C THR A 13 6.859 -1.468 -2.910 1.00 0.00 C ATOM 177 O THR A 13 7.272 -0.309 -2.801 1.00 0.00 O ATOM 178 CB THR A 13 8.447 -1.758 -4.982 1.00 0.00 C ATOM 179 OG1 THR A 13 7.916 -0.681 -5.752 1.00 0.00 O ATOM 180 CG2 THR A 13 9.148 -2.739 -5.938 1.00 0.00 C ATOM 0 H THR A 13 5.695 -2.096 -5.352 1.00 0.00 H new ATOM 0 HA THR A 13 7.841 -3.256 -3.602 1.00 0.00 H new ATOM 0 HB THR A 13 9.198 -1.399 -4.278 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.414 -0.077 -5.166 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.890 -2.203 -6.530 1.00 0.00 H new ATOM 0 HG22 THR A 13 9.641 -3.521 -5.360 1.00 0.00 H new ATOM 0 HG23 THR A 13 8.410 -3.189 -6.602 1.00 0.00 H new ATOM 188 N ALA A 14 5.974 -1.990 -2.028 1.00 0.00 N ATOM 189 CA ALA A 14 5.411 -1.237 -0.877 1.00 0.00 C ATOM 190 C ALA A 14 4.759 -2.240 0.098 1.00 0.00 C ATOM 191 O ALA A 14 5.235 -2.503 1.202 1.00 0.00 O ATOM 192 CB ALA A 14 4.424 -0.125 -1.303 1.00 0.00 C ATOM 193 OXT ALA A 14 3.597 -2.796 -0.387 1.00 0.00 O ATOM 0 H ALA A 14 5.628 -2.947 -2.093 1.00 0.00 H new ATOM 0 HA ALA A 14 6.226 -0.714 -0.377 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.049 0.387 -0.417 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.937 0.590 -1.946 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.590 -0.568 -1.847 1.00 0.00 H new TER 200 ALA A 14