USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, 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 5 SET HG : A 5 SET OG : A 5 SET CB :(short bond) USER MOD NoAdj-H: A 5 SET HB3 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HB2 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HA : A 5 SET CA : A 5 SET N :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET NT : A 11 GLU CD :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -130:sc= 0.0345 (180deg=-0.254) USER MOD Single : A 12 THR OG1 : rot -0:sc= 0.446 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 5.495 8.949 1.539 1.00 0.00 C HETATM 2 O ACE A 1 4.672 8.080 1.247 1.00 0.00 O HETATM 3 CH3 ACE A 1 5.310 10.380 1.048 1.00 0.00 C HETATM 0 H1 ACE A 1 5.236 11.052 1.903 1.00 0.00 H new HETATM 0 H2 ACE A 1 6.163 10.667 0.434 1.00 0.00 H new HETATM 0 H3 ACE A 1 4.398 10.446 0.455 1.00 0.00 H new ATOM 7 N ILE A 2 6.591 8.732 2.281 1.00 0.00 N ATOM 8 CA ILE A 2 6.942 7.393 2.847 1.00 0.00 C ATOM 9 C ILE A 2 6.819 7.530 4.392 1.00 0.00 C ATOM 10 O ILE A 2 7.583 8.273 5.021 1.00 0.00 O ATOM 11 CB ILE A 2 8.344 6.876 2.354 1.00 0.00 C ATOM 12 CG1 ILE A 2 8.531 6.790 0.805 1.00 0.00 C ATOM 13 CG2 ILE A 2 8.751 5.520 2.993 1.00 0.00 C ATOM 14 CD1 ILE A 2 7.547 5.898 0.025 1.00 0.00 C ATOM 0 H ILE A 2 7.263 9.464 2.512 1.00 0.00 H new ATOM 0 HA ILE A 2 6.261 6.620 2.491 1.00 0.00 H new ATOM 0 HB ILE A 2 9.012 7.663 2.704 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.465 7.800 0.400 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.541 6.432 0.606 1.00 0.00 H new ATOM 0 HG21 ILE A 2 9.727 5.217 2.613 1.00 0.00 H new ATOM 0 HG22 ILE A 2 8.801 5.629 4.076 1.00 0.00 H new ATOM 0 HG23 ILE A 2 8.011 4.761 2.739 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.790 5.930 -1.037 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.623 4.872 0.384 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.530 6.260 0.175 1.00 0.00 H new ATOM 26 N TRP A 3 5.875 6.778 4.988 1.00 0.00 N ATOM 27 CA TRP A 3 5.607 6.830 6.463 1.00 0.00 C ATOM 28 C TRP A 3 5.709 5.468 7.231 1.00 0.00 C ATOM 29 O TRP A 3 5.119 5.329 8.308 1.00 0.00 O ATOM 30 CB TRP A 3 4.197 7.474 6.663 1.00 0.00 C ATOM 31 CG TRP A 3 3.960 8.843 6.003 1.00 0.00 C ATOM 32 CD1 TRP A 3 4.689 10.015 6.269 1.00 0.00 C ATOM 33 CD2 TRP A 3 3.162 9.140 4.916 1.00 0.00 C ATOM 34 NE1 TRP A 3 4.313 11.071 5.418 1.00 0.00 N ATOM 35 CE2 TRP A 3 3.367 10.502 4.582 1.00 0.00 C ATOM 36 CE3 TRP A 3 2.349 8.313 4.101 1.00 0.00 C ATOM 37 CZ2 TRP A 3 2.721 11.058 3.453 1.00 0.00 C ATOM 38 CZ3 TRP A 3 1.727 8.882 2.988 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.899 10.237 2.678 1.00 0.00 C ATOM 0 H TRP A 3 5.278 6.123 4.483 1.00 0.00 H new ATOM 0 HA TRP A 3 6.405 7.426 6.906 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.449 6.779 6.282 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.020 7.578 7.733 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.447 10.095 7.034 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.657 12.031 5.417 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.214 7.267 4.335 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 2.861 12.097 3.195 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.103 8.267 2.356 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.387 10.655 1.824 1.00 0.00 H new ATOM 50 N GLY A 4 6.482 4.483 6.732 1.00 0.00 N ATOM 51 CA GLY A 4 6.621 3.152 7.382 1.00 0.00 C ATOM 52 C GLY A 4 5.378 2.274 7.130 1.00 0.00 C ATOM 53 O GLY A 4 4.431 2.314 7.921 1.00 0.00 O ATOM 0 H GLY A 4 7.026 4.580 5.875 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.509 2.648 6.999 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.766 3.282 8.454 1.00 0.00 H new HETATM 57 N SET A 5 5.394 1.491 6.038 1.00 0.00 N HETATM 58 CA SET A 5 4.244 0.626 5.645 1.00 0.00 C HETATM 59 CB SET A 5 4.720 -0.761 5.114 1.00 0.00 C HETATM 60 OG SET A 5 5.577 -0.845 4.229 1.00 0.00 O HETATM 61 NT SET A 5 3.909 1.894 3.395 1.00 0.00 N HETATM 62 C SET A 5 3.296 1.362 4.646 1.00 0.00 C HETATM 0 HA SET A 5 3.658 0.424 6.541 1.00 0.00 H new HETATM 0 H SET A 5 4.097 1.422 2.511 1.00 0.00 H new HETATM 0 H SET A 5 6.349 1.145 5.941 1.00 0.00 H new ATOM 68 N SER A 6 4.135 -1.844 5.663 1.00 0.00 N ATOM 69 CA SER A 6 4.446 -3.248 5.281 1.00 0.00 C ATOM 70 C SER A 6 3.118 -4.049 5.423 1.00 0.00 C ATOM 71 O SER A 6 2.517 -4.078 6.505 1.00 0.00 O ATOM 72 CB SER A 6 5.576 -3.814 6.169 1.00 0.00 C ATOM 73 OG SER A 6 5.938 -5.125 5.746 1.00 0.00 O ATOM 0 HA SER A 6 4.812 -3.318 4.257 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.445 -3.158 6.122 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.251 -3.839 7.209 1.00 0.00 H new ATOM 0 HG SER A 6 6.656 -5.467 6.319 1.00 0.00 H new ATOM 79 N GLY A 7 2.664 -4.703 4.337 1.00 0.00 N ATOM 80 CA GLY A 7 1.382 -5.462 4.340 1.00 0.00 C ATOM 81 C GLY A 7 0.268 -4.572 3.754 1.00 0.00 C ATOM 82 O GLY A 7 -0.112 -4.736 2.592 1.00 0.00 O ATOM 0 H GLY A 7 3.158 -4.726 3.445 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.483 -6.374 3.752 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.126 -5.765 5.355 1.00 0.00 H new ATOM 86 N LYS A 8 -0.242 -3.631 4.576 1.00 0.00 N ATOM 87 CA LYS A 8 -1.263 -2.641 4.154 1.00 0.00 C ATOM 88 C LYS A 8 -0.403 -1.421 3.696 1.00 0.00 C ATOM 89 O LYS A 8 -0.037 -0.547 4.491 1.00 0.00 O ATOM 90 CB LYS A 8 -2.230 -2.348 5.336 1.00 0.00 C ATOM 91 CG LYS A 8 -3.608 -1.727 4.998 1.00 0.00 C ATOM 92 CD LYS A 8 -3.631 -0.349 4.298 1.00 0.00 C ATOM 93 CE LYS A 8 -3.690 -0.442 2.760 1.00 0.00 C ATOM 94 NZ LYS A 8 -3.732 0.897 2.135 1.00 0.00 N ATOM 0 H LYS A 8 0.040 -3.534 5.551 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.924 -2.965 3.350 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.404 -3.284 5.867 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.721 -1.678 6.029 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.146 -2.432 4.364 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.172 -1.639 5.927 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.493 0.216 4.653 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.742 0.211 4.586 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.820 -0.988 2.394 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.571 -1.011 2.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.511 0.935 1.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.883 1.618 2.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.831 1.081 1.649 1.00 0.00 H new ATOM 108 N LEU A 9 -0.077 -1.402 2.392 1.00 0.00 N ATOM 109 CA LEU A 9 0.784 -0.358 1.785 1.00 0.00 C ATOM 110 C LEU A 9 0.059 1.001 1.569 1.00 0.00 C ATOM 111 O LEU A 9 -0.758 1.159 0.656 1.00 0.00 O ATOM 112 CB LEU A 9 1.426 -0.884 0.465 1.00 0.00 C ATOM 113 CG LEU A 9 2.521 -1.989 0.582 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.870 -2.543 -0.813 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.806 -1.497 1.278 1.00 0.00 C ATOM 0 H LEU A 9 -0.399 -2.105 1.727 1.00 0.00 H new ATOM 0 HA LEU A 9 1.576 -0.149 2.504 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.626 -1.270 -0.167 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.863 -0.033 -0.058 1.00 0.00 H new ATOM 0 HG LEU A 9 2.099 -2.777 1.206 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.635 -3.313 -0.718 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.977 -2.973 -1.268 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.245 -1.735 -1.442 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.528 -2.312 1.328 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.232 -0.669 0.712 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.567 -1.161 2.287 1.00 0.00 H new ATOM 127 N ILE A 10 0.376 1.964 2.450 1.00 0.00 N ATOM 128 CA ILE A 10 -0.154 3.359 2.397 1.00 0.00 C ATOM 129 C ILE A 10 1.072 4.332 2.270 1.00 0.00 C ATOM 130 O ILE A 10 1.315 5.185 3.128 1.00 0.00 O ATOM 131 CB ILE A 10 -1.167 3.614 3.574 1.00 0.00 C ATOM 132 CG1 ILE A 10 -1.946 4.956 3.464 1.00 0.00 C ATOM 133 CG2 ILE A 10 -0.564 3.486 5.000 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.873 5.080 2.244 1.00 0.00 C ATOM 0 H ILE A 10 1.013 1.806 3.231 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.770 3.550 1.518 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.872 2.793 3.442 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.542 5.086 4.367 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.226 5.774 3.437 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.339 3.679 5.742 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.171 2.479 5.140 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.242 4.210 5.121 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.368 6.051 2.261 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.286 4.988 1.330 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.623 4.289 2.275 1.00 0.00 H new ATOM 146 N GLU A 11 1.832 4.196 1.164 1.00 0.00 N ATOM 147 CA GLU A 11 3.053 5.004 0.880 1.00 0.00 C ATOM 148 C GLU A 11 2.829 5.937 -0.361 1.00 0.00 C ATOM 149 O GLU A 11 3.598 5.901 -1.328 1.00 0.00 O ATOM 150 CB GLU A 11 4.227 3.975 0.731 1.00 0.00 C ATOM 151 CG GLU A 11 5.038 3.622 2.005 1.00 0.00 C ATOM 152 CD GLU A 11 4.277 3.185 3.272 1.00 0.00 C ATOM 153 OE1 GLU A 11 4.057 4.031 4.145 1.00 0.00 O ATOM 0 H GLU A 11 1.620 3.518 0.432 1.00 0.00 H new ATOM 0 HA GLU A 11 3.299 5.700 1.682 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.814 3.050 0.329 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.922 4.364 -0.013 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.731 2.822 1.744 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.640 4.493 2.265 1.00 0.00 H new ATOM 160 N THR A 12 1.777 6.787 -0.337 1.00 0.00 N ATOM 161 CA THR A 12 1.443 7.734 -1.442 1.00 0.00 C ATOM 162 C THR A 12 0.725 8.956 -0.791 1.00 0.00 C ATOM 163 O THR A 12 1.354 10.010 -0.654 1.00 0.00 O ATOM 164 CB THR A 12 0.673 7.045 -2.620 1.00 0.00 C ATOM 165 OG1 THR A 12 1.467 6.009 -3.189 1.00 0.00 O ATOM 166 CG2 THR A 12 0.298 7.988 -3.777 1.00 0.00 C ATOM 0 H THR A 12 1.129 6.841 0.449 1.00 0.00 H new ATOM 0 HA THR A 12 2.342 8.093 -1.943 1.00 0.00 H new ATOM 0 HB THR A 12 -0.245 6.675 -2.164 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.326 5.960 -2.719 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.231 7.427 -4.547 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.344 8.785 -3.403 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.204 8.421 -4.202 1.00 0.00 H new ATOM 174 N THR A 13 -0.564 8.826 -0.401 1.00 0.00 N ATOM 175 CA THR A 13 -1.347 9.920 0.237 1.00 0.00 C ATOM 176 C THR A 13 -2.152 9.267 1.401 1.00 0.00 C ATOM 177 O THR A 13 -3.110 8.523 1.160 1.00 0.00 O ATOM 178 CB THR A 13 -2.249 10.649 -0.808 1.00 0.00 C ATOM 179 OG1 THR A 13 -1.451 11.180 -1.863 1.00 0.00 O ATOM 180 CG2 THR A 13 -3.054 11.828 -0.233 1.00 0.00 C ATOM 0 H THR A 13 -1.094 7.962 -0.518 1.00 0.00 H new ATOM 0 HA THR A 13 -0.700 10.701 0.636 1.00 0.00 H new ATOM 0 HB THR A 13 -2.947 9.886 -1.152 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.028 11.633 -2.513 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.654 12.279 -1.024 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.710 11.468 0.560 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.369 12.573 0.173 1.00 0.00 H new ATOM 188 N ALA A 14 -1.759 9.559 2.655 1.00 0.00 N ATOM 189 CA ALA A 14 -2.430 9.016 3.864 1.00 0.00 C ATOM 190 C ALA A 14 -3.523 9.978 4.381 1.00 0.00 C ATOM 191 O ALA A 14 -4.715 9.678 4.419 1.00 0.00 O ATOM 192 CB ALA A 14 -1.372 8.700 4.937 1.00 0.00 C ATOM 193 OXT ALA A 14 -3.029 11.193 4.789 1.00 0.00 O ATOM 0 H ALA A 14 -0.973 10.174 2.864 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.941 8.088 3.606 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.862 8.301 5.825 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.669 7.963 4.549 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.835 9.612 5.198 1.00 0.00 H new TER 200 ALA A 14