USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 hydrogens (10 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 DAB HD2 : A 11 DAB ND : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 DAB HD1 : A 11 DAB ND : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 DAB H2 : A 11 DAB N : A 10 ILE C :(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 7.848 7.607 -4.680 1.00 0.00 C HETATM 2 O ACE A 1 7.851 6.374 -4.658 1.00 0.00 O HETATM 3 CH3 ACE A 1 8.992 8.379 -5.330 1.00 0.00 C HETATM 0 H1 ACE A 1 8.602 8.991 -6.143 1.00 0.00 H new HETATM 0 H2 ACE A 1 9.466 9.021 -4.587 1.00 0.00 H new HETATM 0 H3 ACE A 1 9.727 7.677 -5.724 1.00 0.00 H new ATOM 7 N ILE A 2 6.863 8.362 -4.170 1.00 0.00 N ATOM 8 CA ILE A 2 5.666 7.789 -3.491 1.00 0.00 C ATOM 9 C ILE A 2 4.610 7.401 -4.579 1.00 0.00 C ATOM 10 O ILE A 2 4.006 8.278 -5.206 1.00 0.00 O ATOM 11 CB ILE A 2 5.083 8.739 -2.376 1.00 0.00 C ATOM 12 CG1 ILE A 2 6.119 9.327 -1.366 1.00 0.00 C ATOM 13 CG2 ILE A 2 3.912 8.088 -1.592 1.00 0.00 C ATOM 14 CD1 ILE A 2 6.942 8.325 -0.534 1.00 0.00 C ATOM 0 H ILE A 2 6.863 9.381 -4.210 1.00 0.00 H new ATOM 0 HA ILE A 2 5.960 6.889 -2.951 1.00 0.00 H new ATOM 0 HB ILE A 2 4.718 9.585 -2.958 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.815 9.954 -1.923 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.584 9.979 -0.676 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.548 8.785 -0.837 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.103 7.845 -2.281 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.261 7.177 -1.107 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.620 8.869 0.124 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.270 7.711 0.065 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.519 7.685 -1.202 1.00 0.00 H new ATOM 26 N TRP A 3 4.385 6.088 -4.777 1.00 0.00 N ATOM 27 CA TRP A 3 3.405 5.563 -5.783 1.00 0.00 C ATOM 28 C TRP A 3 1.884 5.526 -5.402 1.00 0.00 C ATOM 29 O TRP A 3 1.072 5.132 -6.245 1.00 0.00 O ATOM 30 CB TRP A 3 3.912 4.190 -6.332 1.00 0.00 C ATOM 31 CG TRP A 3 4.254 3.058 -5.340 1.00 0.00 C ATOM 32 CD1 TRP A 3 5.569 2.680 -4.986 1.00 0.00 C ATOM 33 CD2 TRP A 3 3.423 2.211 -4.617 1.00 0.00 C ATOM 34 NE1 TRP A 3 5.583 1.624 -4.059 1.00 0.00 N ATOM 35 CE2 TRP A 3 4.243 1.354 -3.837 1.00 0.00 C ATOM 36 CE3 TRP A 3 2.011 2.112 -4.535 1.00 0.00 C ATOM 37 CZ2 TRP A 3 3.658 0.421 -2.948 1.00 0.00 C ATOM 38 CZ3 TRP A 3 1.456 1.184 -3.653 1.00 0.00 C ATOM 39 CH2 TRP A 3 2.266 0.357 -2.869 1.00 0.00 C ATOM 0 H TRP A 3 4.867 5.356 -4.255 1.00 0.00 H new ATOM 0 HA TRP A 3 3.394 6.326 -6.561 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.151 3.809 -7.014 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.804 4.385 -6.927 1.00 0.00 H new ATOM 0 HD1 TRP A 3 6.459 3.148 -5.381 1.00 0.00 H new ATOM 0 HE1 TRP A 3 6.393 1.163 -3.645 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.378 2.742 -5.143 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 4.275 -0.227 -2.344 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.382 1.103 -3.575 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.806 -0.345 -2.189 1.00 0.00 H new ATOM 50 N GLY A 4 1.489 5.947 -4.188 1.00 0.00 N ATOM 51 CA GLY A 4 0.068 5.924 -3.737 1.00 0.00 C ATOM 52 C GLY A 4 -0.183 4.675 -2.875 1.00 0.00 C ATOM 53 O GLY A 4 -0.704 3.673 -3.372 1.00 0.00 O ATOM 0 H GLY A 4 2.134 6.313 -3.488 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.156 6.824 -3.164 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.597 5.921 -4.600 1.00 0.00 H new ATOM 57 N ASP A 5 0.176 4.759 -1.585 1.00 0.00 N ATOM 58 CA ASP A 5 0.054 3.626 -0.632 1.00 0.00 C ATOM 59 C ASP A 5 -1.332 3.575 0.072 1.00 0.00 C ATOM 60 O ASP A 5 -1.722 4.493 0.801 1.00 0.00 O ATOM 61 CB ASP A 5 1.220 3.713 0.393 1.00 0.00 C ATOM 62 CG ASP A 5 2.600 3.303 -0.161 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.950 2.123 -0.105 1.00 0.00 O ATOM 0 H ASP A 5 0.558 5.607 -1.166 1.00 0.00 H new ATOM 0 HA ASP A 5 0.124 2.693 -1.191 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.283 4.736 0.765 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.983 3.077 1.246 1.00 0.00 H new ATOM 68 N SER A 6 -2.058 2.472 -0.174 1.00 0.00 N ATOM 69 CA SER A 6 -3.392 2.195 0.404 1.00 0.00 C ATOM 70 C SER A 6 -3.464 0.645 0.487 1.00 0.00 C ATOM 71 O SER A 6 -3.630 -0.033 -0.535 1.00 0.00 O ATOM 72 CB SER A 6 -4.522 2.829 -0.440 1.00 0.00 C ATOM 73 OG SER A 6 -5.790 2.612 0.170 1.00 0.00 O ATOM 0 H SER A 6 -1.731 1.730 -0.793 1.00 0.00 H new ATOM 0 HA SER A 6 -3.531 2.641 1.389 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.344 3.899 -0.549 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.517 2.401 -1.442 1.00 0.00 H new ATOM 0 HG SER A 6 -6.491 3.022 -0.378 1.00 0.00 H new ATOM 79 N GLY A 7 -3.320 0.088 1.706 1.00 0.00 N ATOM 80 CA GLY A 7 -3.300 -1.385 1.914 1.00 0.00 C ATOM 81 C GLY A 7 -1.830 -1.857 1.976 1.00 0.00 C ATOM 82 O GLY A 7 -1.317 -2.158 3.056 1.00 0.00 O ATOM 0 H GLY A 7 -3.216 0.630 2.564 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.819 -1.643 2.837 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.825 -1.888 1.102 1.00 0.00 H new ATOM 86 N LYS A 8 -1.166 -1.900 0.803 1.00 0.00 N ATOM 87 CA LYS A 8 0.265 -2.260 0.670 1.00 0.00 C ATOM 88 C LYS A 8 1.090 -0.997 1.078 1.00 0.00 C ATOM 89 O LYS A 8 1.018 0.037 0.403 1.00 0.00 O ATOM 90 CB LYS A 8 0.499 -2.728 -0.792 1.00 0.00 C ATOM 91 CG LYS A 8 1.946 -3.150 -1.130 1.00 0.00 C ATOM 92 CD LYS A 8 2.113 -3.562 -2.606 1.00 0.00 C ATOM 93 CE LYS A 8 3.577 -3.855 -2.978 1.00 0.00 C ATOM 94 NZ LYS A 8 3.696 -4.247 -4.398 1.00 0.00 N ATOM 0 H LYS A 8 -1.611 -1.684 -0.089 1.00 0.00 H new ATOM 0 HA LYS A 8 0.579 -3.080 1.316 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.164 -3.569 -0.997 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.207 -1.921 -1.465 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.623 -2.325 -0.908 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.237 -3.982 -0.489 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.508 -4.447 -2.803 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.732 -2.767 -3.246 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.187 -2.972 -2.789 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.964 -4.652 -2.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.693 -4.439 -4.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.131 -5.103 -4.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.348 -3.475 -5.002 1.00 0.00 H new ATOM 108 N LEU A 9 1.849 -1.095 2.185 1.00 0.00 N ATOM 109 CA LEU A 9 2.648 0.041 2.725 1.00 0.00 C ATOM 110 C LEU A 9 4.173 -0.223 2.569 1.00 0.00 C ATOM 111 O LEU A 9 4.829 -0.765 3.466 1.00 0.00 O ATOM 112 CB LEU A 9 2.245 0.330 4.206 1.00 0.00 C ATOM 113 CG LEU A 9 0.749 0.610 4.544 1.00 0.00 C ATOM 114 CD1 LEU A 9 0.577 0.857 6.056 1.00 0.00 C ATOM 115 CD2 LEU A 9 0.131 1.775 3.748 1.00 0.00 C ATOM 0 H LEU A 9 1.931 -1.952 2.732 1.00 0.00 H new ATOM 0 HA LEU A 9 2.425 0.936 2.144 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.563 -0.523 4.805 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.824 1.190 4.542 1.00 0.00 H new ATOM 0 HG LEU A 9 0.206 -0.286 4.243 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.473 1.051 6.276 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.907 -0.023 6.608 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.175 1.718 6.354 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.911 1.904 4.042 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.683 2.691 3.956 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.182 1.555 2.682 1.00 0.00 H new ATOM 127 N ILE A 10 4.725 0.156 1.404 1.00 0.00 N ATOM 128 CA ILE A 10 6.177 0.011 1.085 1.00 0.00 C ATOM 129 C ILE A 10 6.504 1.111 0.023 1.00 0.00 C ATOM 130 O ILE A 10 6.507 0.848 -1.181 1.00 0.00 O ATOM 131 CB ILE A 10 6.593 -1.476 0.763 1.00 0.00 C ATOM 132 CG1 ILE A 10 8.123 -1.748 0.834 1.00 0.00 C ATOM 133 CG2 ILE A 10 5.950 -2.135 -0.484 1.00 0.00 C ATOM 134 CD1 ILE A 10 8.996 -1.188 -0.300 1.00 0.00 C ATOM 0 H ILE A 10 4.185 0.574 0.647 1.00 0.00 H new ATOM 0 HA ILE A 10 6.819 0.194 1.947 1.00 0.00 H new ATOM 0 HB ILE A 10 6.131 -1.995 1.603 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.493 -1.342 1.775 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.272 -2.827 0.871 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.322 -3.154 -0.589 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.866 -2.154 -0.367 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.209 -1.561 -1.373 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.038 -1.453 -0.121 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.672 -1.611 -1.251 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.898 -0.103 -0.333 1.00 0.00 H new HETATM 146 N DAB A 11 6.776 2.351 0.485 1.00 0.00 N HETATM 147 CA DAB A 11 7.085 3.514 -0.400 1.00 0.00 C HETATM 148 C DAB A 11 8.386 4.232 0.090 1.00 0.00 C HETATM 149 O DAB A 11 8.311 5.305 0.700 1.00 0.00 O HETATM 150 CB DAB A 11 5.851 4.468 -0.427 1.00 0.00 C HETATM 151 CG DAB A 11 4.673 3.991 -1.309 1.00 0.00 C HETATM 152 ND DAB A 11 3.356 4.270 -0.702 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.731 4.480 -2.281 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.767 2.920 -1.485 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.491 4.600 0.593 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.176 5.447 -0.780 1.00 0.00 H new HETATM 0 HA DAB A 11 7.276 3.179 -1.420 1.00 0.00 H new HETATM 0 H DAB A 11 7.386 2.134 1.273 1.00 0.00 H new ATOM 160 N THR A 12 9.585 3.655 -0.165 1.00 0.00 N ATOM 161 CA THR A 12 10.883 4.257 0.233 1.00 0.00 C ATOM 162 C THR A 12 11.816 4.151 -1.010 1.00 0.00 C ATOM 163 O THR A 12 12.541 3.165 -1.179 1.00 0.00 O ATOM 164 CB THR A 12 11.448 3.604 1.534 1.00 0.00 C ATOM 165 OG1 THR A 12 10.489 3.680 2.587 1.00 0.00 O ATOM 166 CG2 THR A 12 12.732 4.273 2.058 1.00 0.00 C ATOM 0 H THR A 12 9.681 2.763 -0.650 1.00 0.00 H new ATOM 0 HA THR A 12 10.781 5.307 0.507 1.00 0.00 H new ATOM 0 HB THR A 12 11.675 2.575 1.255 1.00 0.00 H new ATOM 0 HG1 THR A 12 10.857 3.265 3.395 1.00 0.00 H new ATOM 0 HG21 THR A 12 13.064 3.765 2.963 1.00 0.00 H new ATOM 0 HG22 THR A 12 13.512 4.208 1.299 1.00 0.00 H new ATOM 0 HG23 THR A 12 12.531 5.320 2.283 1.00 0.00 H new ATOM 174 N THR A 13 11.771 5.176 -1.887 1.00 0.00 N ATOM 175 CA THR A 13 12.588 5.229 -3.132 1.00 0.00 C ATOM 176 C THR A 13 12.695 6.712 -3.608 1.00 0.00 C ATOM 177 O THR A 13 11.703 7.450 -3.630 1.00 0.00 O ATOM 178 CB THR A 13 12.071 4.256 -4.243 1.00 0.00 C ATOM 179 OG1 THR A 13 12.978 4.259 -5.340 1.00 0.00 O ATOM 180 CG2 THR A 13 10.656 4.513 -4.798 1.00 0.00 C ATOM 0 H THR A 13 11.171 5.991 -1.759 1.00 0.00 H new ATOM 0 HA THR A 13 13.592 4.867 -2.910 1.00 0.00 H new ATOM 0 HB THR A 13 12.011 3.295 -3.732 1.00 0.00 H new ATOM 0 HG1 THR A 13 12.654 3.648 -6.034 1.00 0.00 H new ATOM 0 HG21 THR A 13 10.423 3.768 -5.559 1.00 0.00 H new ATOM 0 HG22 THR A 13 9.929 4.444 -3.988 1.00 0.00 H new ATOM 0 HG23 THR A 13 10.614 5.509 -5.239 1.00 0.00 H new ATOM 188 N ALA A 14 13.908 7.131 -4.017 1.00 0.00 N ATOM 189 CA ALA A 14 14.164 8.511 -4.498 1.00 0.00 C ATOM 190 C ALA A 14 13.835 8.639 -6.005 1.00 0.00 C ATOM 191 O ALA A 14 14.663 8.528 -6.911 1.00 0.00 O ATOM 192 CB ALA A 14 15.621 8.882 -4.162 1.00 0.00 C ATOM 193 OXT ALA A 14 12.501 8.879 -6.217 1.00 0.00 O ATOM 0 H ALA A 14 14.734 6.532 -4.025 1.00 0.00 H new ATOM 0 HA ALA A 14 13.508 9.221 -3.993 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.828 9.895 -4.509 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.770 8.830 -3.084 1.00 0.00 H new ATOM 0 HB3 ALA A 14 16.297 8.184 -4.656 1.00 0.00 H new TER 200 ALA A 14