USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, 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 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+ 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 7.607 7.648 0.912 1.00 0.00 C HETATM 2 O ACE A 1 6.403 7.385 0.945 1.00 0.00 O HETATM 3 CH3 ACE A 1 8.092 8.954 0.294 1.00 0.00 C HETATM 0 H1 ACE A 1 8.628 9.535 1.045 1.00 0.00 H new HETATM 0 H2 ACE A 1 8.759 8.736 -0.540 1.00 0.00 H new HETATM 0 H3 ACE A 1 7.237 9.526 -0.065 1.00 0.00 H new ATOM 7 N ILE A 2 8.571 6.846 1.386 1.00 0.00 N ATOM 8 CA ILE A 2 8.298 5.527 2.032 1.00 0.00 C ATOM 9 C ILE A 2 8.790 5.657 3.500 1.00 0.00 C ATOM 10 O ILE A 2 9.974 5.911 3.750 1.00 0.00 O ATOM 11 CB ILE A 2 8.933 4.322 1.242 1.00 0.00 C ATOM 12 CG1 ILE A 2 8.496 4.192 -0.251 1.00 0.00 C ATOM 13 CG2 ILE A 2 8.750 2.955 1.953 1.00 0.00 C ATOM 14 CD1 ILE A 2 6.995 3.994 -0.534 1.00 0.00 C ATOM 0 H ILE A 2 9.563 7.080 1.339 1.00 0.00 H new ATOM 0 HA ILE A 2 7.234 5.290 2.019 1.00 0.00 H new ATOM 0 HB ILE A 2 9.991 4.585 1.237 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.823 5.089 -0.777 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.035 3.352 -0.688 1.00 0.00 H new ATOM 0 HG21 ILE A 2 9.211 2.169 1.355 1.00 0.00 H new ATOM 0 HG22 ILE A 2 9.224 2.989 2.934 1.00 0.00 H new ATOM 0 HG23 ILE A 2 7.687 2.745 2.070 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.834 3.919 -1.609 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.651 3.079 -0.051 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.436 4.843 -0.142 1.00 0.00 H new ATOM 26 N TRP A 3 7.870 5.445 4.461 1.00 0.00 N ATOM 27 CA TRP A 3 8.182 5.576 5.920 1.00 0.00 C ATOM 28 C TRP A 3 7.869 4.300 6.771 1.00 0.00 C ATOM 29 O TRP A 3 7.438 4.401 7.925 1.00 0.00 O ATOM 30 CB TRP A 3 7.447 6.842 6.463 1.00 0.00 C ATOM 31 CG TRP A 3 7.675 8.157 5.697 1.00 0.00 C ATOM 32 CD1 TRP A 3 8.895 8.848 5.584 1.00 0.00 C ATOM 33 CD2 TRP A 3 6.809 8.794 4.831 1.00 0.00 C ATOM 34 NE1 TRP A 3 8.793 9.959 4.726 1.00 0.00 N ATOM 35 CE2 TRP A 3 7.488 9.902 4.264 1.00 0.00 C ATOM 36 CE3 TRP A 3 5.509 8.445 4.391 1.00 0.00 C ATOM 37 CZ2 TRP A 3 6.848 10.698 3.284 1.00 0.00 C ATOM 38 CZ3 TRP A 3 4.899 9.249 3.430 1.00 0.00 C ATOM 39 CH2 TRP A 3 5.552 10.362 2.889 1.00 0.00 C ATOM 0 H TRP A 3 6.904 5.182 4.266 1.00 0.00 H new ATOM 0 HA TRP A 3 9.261 5.689 6.022 1.00 0.00 H new ATOM 0 HB2 TRP A 3 6.377 6.636 6.473 1.00 0.00 H new ATOM 0 HB3 TRP A 3 7.752 6.994 7.498 1.00 0.00 H new ATOM 0 HD1 TRP A 3 9.802 8.560 6.095 1.00 0.00 H new ATOM 0 HE1 TRP A 3 9.512 10.646 4.498 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.003 7.578 4.790 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.353 11.549 2.850 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 3.901 9.008 3.096 1.00 0.00 H new ATOM 0 HH2 TRP A 3 5.045 10.971 2.154 1.00 0.00 H new ATOM 50 N GLY A 4 8.129 3.098 6.222 1.00 0.00 N ATOM 51 CA GLY A 4 7.882 1.813 6.921 1.00 0.00 C ATOM 52 C GLY A 4 6.393 1.433 7.053 1.00 0.00 C ATOM 53 O GLY A 4 5.814 1.589 8.131 1.00 0.00 O ATOM 0 H GLY A 4 8.515 2.986 5.285 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.401 1.017 6.386 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.320 1.866 7.918 1.00 0.00 H new HETATM 57 N SET A 5 5.794 0.931 5.960 1.00 0.00 N HETATM 58 CA SET A 5 4.358 0.522 5.937 1.00 0.00 C HETATM 59 CB SET A 5 4.192 -0.807 5.131 1.00 0.00 C HETATM 60 OG SET A 5 3.738 -0.834 3.984 1.00 0.00 O HETATM 61 NT SET A 5 3.637 2.203 4.131 1.00 0.00 N HETATM 62 C SET A 5 3.435 1.702 5.512 1.00 0.00 C HETATM 0 HA SET A 5 4.016 0.286 6.944 1.00 0.00 H new HETATM 0 H SET A 5 3.358 1.871 3.208 1.00 0.00 H new HETATM 0 H SET A 5 6.495 0.360 5.488 1.00 0.00 H new ATOM 68 N SER A 6 4.573 -1.914 5.790 1.00 0.00 N ATOM 69 CA SER A 6 4.513 -3.291 5.229 1.00 0.00 C ATOM 70 C SER A 6 3.119 -3.947 5.458 1.00 0.00 C ATOM 71 O SER A 6 2.487 -3.759 6.505 1.00 0.00 O ATOM 72 CB SER A 6 5.653 -4.113 5.874 1.00 0.00 C ATOM 73 OG SER A 6 5.760 -5.401 5.276 1.00 0.00 O ATOM 0 HA SER A 6 4.648 -3.260 4.148 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.597 -3.579 5.765 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.469 -4.219 6.943 1.00 0.00 H new ATOM 0 HG SER A 6 6.489 -5.899 5.701 1.00 0.00 H new ATOM 79 N GLY A 7 2.661 -4.743 4.473 1.00 0.00 N ATOM 80 CA GLY A 7 1.332 -5.407 4.531 1.00 0.00 C ATOM 81 C GLY A 7 0.277 -4.515 3.850 1.00 0.00 C ATOM 82 O GLY A 7 -0.098 -4.751 2.699 1.00 0.00 O ATOM 0 H GLY A 7 3.188 -4.946 3.624 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.377 -6.377 4.035 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.052 -5.592 5.568 1.00 0.00 H new ATOM 86 N LYS A 8 -0.176 -3.483 4.583 1.00 0.00 N ATOM 87 CA LYS A 8 -1.146 -2.482 4.085 1.00 0.00 C ATOM 88 C LYS A 8 -0.294 -1.276 3.583 1.00 0.00 C ATOM 89 O LYS A 8 0.020 -0.351 4.342 1.00 0.00 O ATOM 90 CB LYS A 8 -2.105 -2.165 5.262 1.00 0.00 C ATOM 91 CG LYS A 8 -3.259 -1.200 4.920 1.00 0.00 C ATOM 92 CD LYS A 8 -4.254 -0.994 6.085 1.00 0.00 C ATOM 93 CE LYS A 8 -3.741 -0.241 7.333 1.00 0.00 C ATOM 94 NZ LYS A 8 -3.433 1.181 7.066 1.00 0.00 N ATOM 0 H LYS A 8 0.120 -3.316 5.545 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.773 -2.806 3.254 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.529 -3.100 5.627 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.524 -1.738 6.079 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.842 -0.235 4.633 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.799 -1.584 4.055 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.119 -0.455 5.698 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.606 -1.975 6.404 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.491 -0.302 8.121 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.845 -0.737 7.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.094 1.633 7.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.697 1.245 6.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.292 1.666 6.736 1.00 0.00 H new ATOM 108 N LEU A 9 0.081 -1.319 2.290 1.00 0.00 N ATOM 109 CA LEU A 9 0.922 -0.273 1.650 1.00 0.00 C ATOM 110 C LEU A 9 0.098 1.007 1.321 1.00 0.00 C ATOM 111 O LEU A 9 -0.603 1.085 0.307 1.00 0.00 O ATOM 112 CB LEU A 9 1.637 -0.838 0.382 1.00 0.00 C ATOM 113 CG LEU A 9 2.921 -1.689 0.603 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.657 -3.085 1.196 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.715 -1.837 -0.710 1.00 0.00 C ATOM 0 H LEU A 9 -0.186 -2.073 1.657 1.00 0.00 H new ATOM 0 HA LEU A 9 1.690 0.021 2.365 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.919 -1.448 -0.166 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.897 0.003 -0.261 1.00 0.00 H new ATOM 0 HG LEU A 9 3.504 -1.137 1.340 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.603 -3.613 1.319 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.170 -2.982 2.166 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.011 -3.650 0.524 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.608 -2.436 -0.530 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.093 -2.329 -1.458 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.006 -0.851 -1.072 1.00 0.00 H new ATOM 127 N ILE A 10 0.203 1.999 2.217 1.00 0.00 N ATOM 128 CA ILE A 10 -0.478 3.313 2.087 1.00 0.00 C ATOM 129 C ILE A 10 0.491 4.366 2.708 1.00 0.00 C ATOM 130 O ILE A 10 0.300 4.826 3.839 1.00 0.00 O ATOM 131 CB ILE A 10 -1.956 3.276 2.628 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.759 4.581 2.368 1.00 0.00 C ATOM 133 CG2 ILE A 10 -2.111 2.872 4.118 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.980 4.917 0.885 1.00 0.00 C ATOM 0 H ILE A 10 0.766 1.919 3.064 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.654 3.604 1.051 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.385 2.473 2.029 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.730 4.497 2.856 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.236 5.413 2.841 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.167 2.878 4.389 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.703 1.872 4.268 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.572 3.582 4.745 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.549 5.843 0.803 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.016 5.038 0.392 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.533 4.108 0.407 1.00 0.00 H new ATOM 146 N GLU A 11 1.543 4.747 1.950 1.00 0.00 N ATOM 147 CA GLU A 11 2.557 5.732 2.415 1.00 0.00 C ATOM 148 C GLU A 11 2.193 7.154 1.856 1.00 0.00 C ATOM 149 O GLU A 11 2.899 7.678 0.987 1.00 0.00 O ATOM 150 CB GLU A 11 3.987 5.251 2.018 1.00 0.00 C ATOM 151 CG GLU A 11 4.454 3.812 2.382 1.00 0.00 C ATOM 152 CD GLU A 11 4.270 3.371 3.857 1.00 0.00 C ATOM 153 OE1 GLU A 11 4.702 4.112 4.745 1.00 0.00 O ATOM 0 H GLU A 11 1.716 4.389 1.011 1.00 0.00 H new ATOM 0 HA GLU A 11 2.553 5.808 3.502 1.00 0.00 H new ATOM 0 HB2 GLU A 11 4.076 5.357 0.937 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.698 5.945 2.465 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.915 3.109 1.747 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.511 3.724 2.130 1.00 0.00 H new ATOM 160 N THR A 12 1.100 7.792 2.348 1.00 0.00 N ATOM 161 CA THR A 12 0.666 9.147 1.868 1.00 0.00 C ATOM 162 C THR A 12 1.466 10.282 2.582 1.00 0.00 C ATOM 163 O THR A 12 2.261 10.956 1.921 1.00 0.00 O ATOM 164 CB THR A 12 -0.888 9.332 1.905 1.00 0.00 C ATOM 165 OG1 THR A 12 -1.532 8.239 1.256 1.00 0.00 O ATOM 166 CG2 THR A 12 -1.397 10.618 1.215 1.00 0.00 C ATOM 0 H THR A 12 0.500 7.399 3.073 1.00 0.00 H new ATOM 0 HA THR A 12 0.919 9.223 0.810 1.00 0.00 H new ATOM 0 HB THR A 12 -1.130 9.393 2.966 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.503 8.366 1.288 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.484 10.665 1.288 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.963 11.490 1.704 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.104 10.608 0.165 1.00 0.00 H new ATOM 174 N THR A 13 1.262 10.497 3.900 1.00 0.00 N ATOM 175 CA THR A 13 1.972 11.551 4.674 1.00 0.00 C ATOM 176 C THR A 13 2.204 10.988 6.108 1.00 0.00 C ATOM 177 O THR A 13 1.249 10.799 6.869 1.00 0.00 O ATOM 178 CB THR A 13 1.165 12.889 4.671 1.00 0.00 C ATOM 179 OG1 THR A 13 0.920 13.327 3.337 1.00 0.00 O ATOM 180 CG2 THR A 13 1.878 14.047 5.387 1.00 0.00 C ATOM 0 H THR A 13 0.606 9.951 4.459 1.00 0.00 H new ATOM 0 HA THR A 13 2.933 11.794 4.221 1.00 0.00 H new ATOM 0 HB THR A 13 0.244 12.656 5.205 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.412 14.165 3.356 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.256 14.941 5.342 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.053 13.778 6.429 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.832 14.245 4.898 1.00 0.00 H new ATOM 188 N ALA A 14 3.477 10.729 6.466 1.00 0.00 N ATOM 189 CA ALA A 14 3.849 10.200 7.803 1.00 0.00 C ATOM 190 C ALA A 14 5.229 10.767 8.196 1.00 0.00 C ATOM 191 O ALA A 14 6.286 10.457 7.646 1.00 0.00 O ATOM 192 CB ALA A 14 3.837 8.658 7.816 1.00 0.00 C ATOM 193 OXT ALA A 14 5.146 11.663 9.228 1.00 0.00 O ATOM 0 H ALA A 14 4.274 10.877 5.846 1.00 0.00 H new ATOM 0 HA ALA A 14 3.113 10.520 8.540 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.113 8.300 8.808 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.838 8.300 7.566 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.551 8.282 7.083 1.00 0.00 H new TER 200 ALA A 14