USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=3 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 N :(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 5 GLU CD :(H bumps) USER MOD Single : A 6 SER OG : 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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 4.109 -0.708 -5.867 1.00 0.00 C HETATM 2 O ACE A 1 4.770 -0.521 -4.843 1.00 0.00 O HETATM 3 CH3 ACE A 1 4.526 -1.804 -6.844 1.00 0.00 C HETATM 0 H1 ACE A 1 3.718 -2.529 -6.944 1.00 0.00 H new HETATM 0 H2 ACE A 1 4.740 -1.362 -7.817 1.00 0.00 H new HETATM 0 H3 ACE A 1 5.418 -2.305 -6.469 1.00 0.00 H new ATOM 7 N ILE A 2 3.026 0.009 -6.202 1.00 0.00 N ATOM 8 CA ILE A 2 2.488 1.115 -5.363 1.00 0.00 C ATOM 9 C ILE A 2 1.226 0.613 -4.592 1.00 0.00 C ATOM 10 O ILE A 2 0.472 -0.262 -5.034 1.00 0.00 O ATOM 11 CB ILE A 2 2.274 2.448 -6.184 1.00 0.00 C ATOM 12 CG1 ILE A 2 1.030 2.518 -7.124 1.00 0.00 C ATOM 13 CG2 ILE A 2 3.553 2.952 -6.904 1.00 0.00 C ATOM 14 CD1 ILE A 2 -0.276 2.937 -6.414 1.00 0.00 C ATOM 0 H ILE A 2 2.493 -0.153 -7.057 1.00 0.00 H new ATOM 0 HA ILE A 2 3.228 1.396 -4.614 1.00 0.00 H new ATOM 0 HB ILE A 2 2.035 3.145 -5.381 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.236 3.224 -7.929 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.882 1.542 -7.586 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.327 3.870 -7.446 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.332 3.148 -6.167 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.899 2.193 -7.605 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.091 2.961 -7.137 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.509 2.219 -5.628 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.150 3.927 -5.976 1.00 0.00 H new ATOM 26 N TRP A 3 0.998 1.240 -3.436 1.00 0.00 N ATOM 27 CA TRP A 3 -0.131 0.969 -2.523 1.00 0.00 C ATOM 28 C TRP A 3 -0.826 2.355 -2.312 1.00 0.00 C ATOM 29 O TRP A 3 -0.199 3.337 -1.900 1.00 0.00 O ATOM 30 CB TRP A 3 0.384 0.244 -1.243 1.00 0.00 C ATOM 31 CG TRP A 3 1.610 0.831 -0.515 1.00 0.00 C ATOM 32 CD1 TRP A 3 1.640 2.045 0.195 1.00 0.00 C ATOM 33 CD2 TRP A 3 2.932 0.430 -0.614 1.00 0.00 C ATOM 34 NE1 TRP A 3 2.945 2.406 0.574 1.00 0.00 N ATOM 35 CE2 TRP A 3 3.734 1.400 0.041 1.00 0.00 C ATOM 36 CE3 TRP A 3 3.539 -0.634 -1.329 1.00 0.00 C ATOM 37 CZ2 TRP A 3 5.145 1.305 -0.009 1.00 0.00 C ATOM 38 CZ3 TRP A 3 4.931 -0.715 -1.351 1.00 0.00 C ATOM 39 CH2 TRP A 3 5.722 0.238 -0.699 1.00 0.00 C ATOM 0 H TRP A 3 1.612 1.978 -3.091 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.878 0.276 -2.911 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.439 0.204 -0.529 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.620 -0.785 -1.515 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.762 2.632 0.423 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.241 3.218 1.115 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.936 -1.366 -1.846 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 5.764 2.044 0.478 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.407 -1.527 -1.880 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.798 0.146 -0.730 1.00 0.00 H new ATOM 50 N GLY A 4 -2.128 2.439 -2.623 1.00 0.00 N ATOM 51 CA GLY A 4 -2.910 3.701 -2.505 1.00 0.00 C ATOM 52 C GLY A 4 -3.430 4.127 -1.105 1.00 0.00 C ATOM 53 O GLY A 4 -4.645 4.246 -0.931 1.00 0.00 O ATOM 0 H GLY A 4 -2.674 1.647 -2.962 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.290 4.511 -2.888 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.772 3.619 -3.167 1.00 0.00 H new ATOM 57 N GLU A 5 -2.529 4.386 -0.134 1.00 0.00 N ATOM 58 CA GLU A 5 -2.889 4.822 1.246 1.00 0.00 C ATOM 59 C GLU A 5 -1.577 5.205 1.991 1.00 0.00 C ATOM 60 O GLU A 5 -0.657 4.383 2.094 1.00 0.00 O ATOM 61 CB GLU A 5 -3.764 3.837 2.096 1.00 0.00 C ATOM 62 CG GLU A 5 -3.190 2.460 2.550 1.00 0.00 C ATOM 63 CD GLU A 5 -2.798 1.497 1.415 1.00 0.00 C ATOM 64 OE1 GLU A 5 -1.705 1.653 0.872 1.00 0.00 O ATOM 0 H GLU A 5 -1.523 4.300 -0.279 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.555 5.676 1.125 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.068 4.371 2.996 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.670 3.635 1.524 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.312 2.639 3.170 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.930 1.968 3.181 1.00 0.00 H new ATOM 71 N SER A 6 -1.494 6.440 2.531 1.00 0.00 N ATOM 72 CA SER A 6 -0.294 6.902 3.278 1.00 0.00 C ATOM 73 C SER A 6 -0.388 6.445 4.765 1.00 0.00 C ATOM 74 O SER A 6 -1.101 7.042 5.578 1.00 0.00 O ATOM 75 CB SER A 6 -0.158 8.432 3.114 1.00 0.00 C ATOM 76 OG SER A 6 1.054 8.892 3.702 1.00 0.00 O ATOM 0 H SER A 6 -2.237 7.135 2.467 1.00 0.00 H new ATOM 0 HA SER A 6 0.613 6.452 2.875 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.177 8.693 2.056 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.007 8.930 3.581 1.00 0.00 H new ATOM 0 HG SER A 6 1.125 9.863 3.588 1.00 0.00 H new ATOM 82 N GLY A 7 0.338 5.364 5.085 1.00 0.00 N ATOM 83 CA GLY A 7 0.356 4.775 6.441 1.00 0.00 C ATOM 84 C GLY A 7 0.800 3.306 6.353 1.00 0.00 C ATOM 85 O GLY A 7 1.978 3.005 6.557 1.00 0.00 O ATOM 0 H GLY A 7 0.929 4.871 4.416 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.036 5.334 7.083 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.634 4.841 6.891 1.00 0.00 H new ATOM 89 N LYS A 8 -0.152 2.404 6.047 1.00 0.00 N ATOM 90 CA LYS A 8 0.130 0.951 5.899 1.00 0.00 C ATOM 91 C LYS A 8 0.646 0.612 4.467 1.00 0.00 C ATOM 92 O LYS A 8 0.146 1.145 3.468 1.00 0.00 O ATOM 93 CB LYS A 8 -1.110 0.096 6.295 1.00 0.00 C ATOM 94 CG LYS A 8 -2.371 0.195 5.399 1.00 0.00 C ATOM 95 CD LYS A 8 -3.475 -0.805 5.792 1.00 0.00 C ATOM 96 CE LYS A 8 -4.693 -0.727 4.853 1.00 0.00 C ATOM 97 NZ LYS A 8 -5.699 -1.751 5.204 1.00 0.00 N ATOM 0 H LYS A 8 -1.130 2.651 5.896 1.00 0.00 H new ATOM 0 HA LYS A 8 0.932 0.693 6.590 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.801 -0.949 6.324 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.397 0.372 7.310 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.770 1.208 5.455 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.086 0.022 4.361 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.069 -1.817 5.774 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.794 -0.607 6.815 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.141 0.265 4.915 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.371 -0.867 3.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.510 -1.677 4.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.275 -2.697 5.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.022 -1.600 6.181 1.00 0.00 H new ATOM 111 N LEU A 9 1.622 -0.309 4.377 1.00 0.00 N ATOM 112 CA LEU A 9 2.201 -0.743 3.070 1.00 0.00 C ATOM 113 C LEU A 9 1.471 -2.023 2.513 1.00 0.00 C ATOM 114 O LEU A 9 2.119 -2.986 2.086 1.00 0.00 O ATOM 115 CB LEU A 9 3.746 -0.948 3.223 1.00 0.00 C ATOM 116 CG LEU A 9 4.694 0.249 3.560 1.00 0.00 C ATOM 117 CD1 LEU A 9 4.588 0.772 5.008 1.00 0.00 C ATOM 118 CD2 LEU A 9 6.159 -0.157 3.295 1.00 0.00 C ATOM 0 H LEU A 9 2.033 -0.773 5.187 1.00 0.00 H new ATOM 0 HA LEU A 9 2.039 0.039 2.328 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.892 -1.698 4.001 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.103 -1.383 2.290 1.00 0.00 H new ATOM 0 HG LEU A 9 4.370 1.062 2.910 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.282 1.601 5.147 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.571 1.115 5.197 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.836 -0.030 5.704 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.817 0.680 3.531 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.419 -1.011 3.921 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.278 -0.427 2.246 1.00 0.00 H new ATOM 130 N ILE A 10 0.118 -2.023 2.479 1.00 0.00 N ATOM 131 CA ILE A 10 -0.699 -3.173 1.999 1.00 0.00 C ATOM 132 C ILE A 10 -2.096 -2.631 1.552 1.00 0.00 C ATOM 133 O ILE A 10 -3.058 -2.639 2.326 1.00 0.00 O ATOM 134 CB ILE A 10 -0.718 -4.366 3.029 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.234 -5.722 2.462 1.00 0.00 C ATOM 136 CG2 ILE A 10 -1.306 -4.063 4.432 1.00 0.00 C ATOM 137 CD1 ILE A 10 -2.725 -5.833 2.097 1.00 0.00 C ATOM 0 H ILE A 10 -0.443 -1.227 2.783 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.245 -3.633 1.121 1.00 0.00 H new ATOM 0 HB ILE A 10 0.351 -4.491 3.202 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.654 -5.953 1.569 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.011 -6.497 3.196 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.263 -4.962 5.047 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.726 -3.271 4.906 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.343 -3.742 4.330 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.933 -6.833 1.717 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.331 -5.649 2.984 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.968 -5.096 1.332 1.00 0.00 H new HETATM 149 N SET A 11 -2.194 -2.151 0.297 1.00 0.00 N HETATM 150 CA SET A 11 -3.478 -1.637 -0.281 1.00 0.00 C HETATM 151 CB SET A 11 -3.803 -2.305 -1.659 1.00 0.00 C HETATM 152 OG SET A 11 -4.876 -2.907 -1.760 1.00 0.00 O HETATM 153 NT SET A 11 -3.677 0.555 1.024 1.00 0.00 N HETATM 154 C SET A 11 -3.588 -0.088 -0.310 1.00 0.00 C HETATM 0 HA SET A 11 -4.260 -1.945 0.413 1.00 0.00 H new HETATM 0 H SET A 11 -1.652 -2.853 -0.208 1.00 0.00 H new ATOM 160 N THR A 12 -2.954 -2.204 -2.716 1.00 0.00 N ATOM 161 CA THR A 12 -3.210 -2.841 -4.041 1.00 0.00 C ATOM 162 C THR A 12 -1.979 -3.740 -4.365 1.00 0.00 C ATOM 163 O THR A 12 -2.064 -4.952 -4.144 1.00 0.00 O ATOM 164 CB THR A 12 -3.727 -1.833 -5.118 1.00 0.00 C ATOM 165 OG1 THR A 12 -3.997 -2.537 -6.325 1.00 0.00 O ATOM 166 CG2 THR A 12 -2.850 -0.617 -5.471 1.00 0.00 C ATOM 0 HA THR A 12 -4.068 -3.514 -4.029 1.00 0.00 H new ATOM 0 HB THR A 12 -4.605 -1.400 -4.638 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.323 -1.910 -7.004 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.349 -0.017 -6.232 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.691 -0.012 -4.579 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.888 -0.960 -5.852 1.00 0.00 H new ATOM 174 N THR A 13 -0.848 -3.181 -4.848 1.00 0.00 N ATOM 175 CA THR A 13 0.383 -3.968 -5.147 1.00 0.00 C ATOM 176 C THR A 13 1.369 -3.703 -3.968 1.00 0.00 C ATOM 177 O THR A 13 2.073 -2.688 -3.943 1.00 0.00 O ATOM 178 CB THR A 13 0.961 -3.623 -6.553 1.00 0.00 C ATOM 179 OG1 THR A 13 -0.051 -3.749 -7.549 1.00 0.00 O ATOM 180 CG2 THR A 13 2.114 -4.548 -6.980 1.00 0.00 C ATOM 0 H THR A 13 -0.756 -2.184 -5.042 1.00 0.00 H new ATOM 0 HA THR A 13 0.177 -5.036 -5.210 1.00 0.00 H new ATOM 0 HB THR A 13 1.333 -2.602 -6.470 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.325 -3.528 -8.427 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.470 -4.254 -7.967 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.930 -4.468 -6.261 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.760 -5.578 -7.014 1.00 0.00 H new ATOM 188 N ALA A 14 1.402 -4.633 -2.993 1.00 0.00 N ATOM 189 CA ALA A 14 2.272 -4.523 -1.794 1.00 0.00 C ATOM 190 C ALA A 14 3.759 -4.849 -2.068 1.00 0.00 C ATOM 191 O ALA A 14 4.677 -4.087 -1.769 1.00 0.00 O ATOM 192 CB ALA A 14 1.692 -5.419 -0.685 1.00 0.00 C ATOM 193 OXT ALA A 14 3.942 -6.072 -2.668 1.00 0.00 O ATOM 0 H ALA A 14 0.832 -5.479 -3.009 1.00 0.00 H new ATOM 0 HA ALA A 14 2.273 -3.480 -1.477 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.319 -5.350 0.204 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.682 -5.090 -0.442 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.664 -6.453 -1.030 1.00 0.00 H new TER 200 ALA A 14