USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, 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 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 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 -7.371 -8.348 -3.233 1.00 0.00 C HETATM 2 O ACE A 1 -6.328 -8.890 -3.603 1.00 0.00 O HETATM 3 CH3 ACE A 1 -8.718 -9.026 -3.465 1.00 0.00 C HETATM 0 H1 ACE A 1 -9.209 -9.198 -2.507 1.00 0.00 H new HETATM 0 H2 ACE A 1 -9.346 -8.385 -4.084 1.00 0.00 H new HETATM 0 H3 ACE A 1 -8.563 -9.980 -3.970 1.00 0.00 H new ATOM 7 N ILE A 2 -7.427 -7.158 -2.619 1.00 0.00 N ATOM 8 CA ILE A 2 -6.217 -6.338 -2.301 1.00 0.00 C ATOM 9 C ILE A 2 -6.021 -6.347 -0.748 1.00 0.00 C ATOM 10 O ILE A 2 -6.985 -6.269 0.024 1.00 0.00 O ATOM 11 CB ILE A 2 -6.311 -4.878 -2.885 1.00 0.00 C ATOM 12 CG1 ILE A 2 -6.702 -4.772 -4.393 1.00 0.00 C ATOM 13 CG2 ILE A 2 -5.049 -4.010 -2.630 1.00 0.00 C ATOM 14 CD1 ILE A 2 -5.753 -5.441 -5.406 1.00 0.00 C ATOM 0 H ILE A 2 -8.302 -6.725 -2.324 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.343 -6.777 -2.782 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.144 -4.476 -2.308 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -7.694 -5.207 -4.518 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.783 -3.716 -4.650 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.194 -3.020 -3.063 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.883 -3.916 -1.557 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.182 -4.484 -3.091 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.137 -5.295 -6.416 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.762 -4.994 -5.327 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.687 -6.508 -5.193 1.00 0.00 H new ATOM 26 N TRP A 3 -4.750 -6.395 -0.303 1.00 0.00 N ATOM 27 CA TRP A 3 -4.388 -6.402 1.153 1.00 0.00 C ATOM 28 C TRP A 3 -4.904 -5.224 2.049 1.00 0.00 C ATOM 29 O TRP A 3 -5.376 -5.438 3.169 1.00 0.00 O ATOM 30 CB TRP A 3 -2.869 -6.709 1.354 1.00 0.00 C ATOM 31 CG TRP A 3 -1.838 -5.583 1.109 1.00 0.00 C ATOM 32 CD1 TRP A 3 -1.068 -5.382 -0.059 1.00 0.00 C ATOM 33 CD2 TRP A 3 -1.394 -4.617 2.005 1.00 0.00 C ATOM 34 NE1 TRP A 3 -0.185 -4.293 0.071 1.00 0.00 N ATOM 35 CE2 TRP A 3 -0.399 -3.839 1.360 1.00 0.00 C ATOM 36 CE3 TRP A 3 -1.727 -4.369 3.363 1.00 0.00 C ATOM 37 CZ2 TRP A 3 0.270 -2.813 2.069 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -1.063 -3.342 4.035 1.00 0.00 C ATOM 39 CH2 TRP A 3 -0.079 -2.577 3.398 1.00 0.00 C ATOM 0 H TRP A 3 -3.943 -6.430 -0.925 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.979 -7.227 1.551 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.737 -7.059 2.378 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -2.611 -7.540 0.697 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.148 -5.992 -0.947 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.463 -3.924 -0.625 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -2.477 -4.962 3.865 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.037 -2.223 1.589 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.313 -3.134 5.065 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.419 -1.790 3.946 1.00 0.00 H new ATOM 50 N GLY A 4 -4.780 -4.006 1.524 1.00 0.00 N ATOM 51 CA GLY A 4 -5.179 -2.752 2.198 1.00 0.00 C ATOM 52 C GLY A 4 -4.233 -1.628 1.723 1.00 0.00 C ATOM 53 O GLY A 4 -3.387 -1.194 2.510 1.00 0.00 O ATOM 0 H GLY A 4 -4.390 -3.850 0.594 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.213 -2.505 1.959 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.120 -2.867 3.280 1.00 0.00 H new ATOM 57 N GLU A 5 -4.357 -1.163 0.456 1.00 0.00 N ATOM 58 CA GLU A 5 -3.467 -0.112 -0.104 1.00 0.00 C ATOM 59 C GLU A 5 -4.292 0.779 -1.073 1.00 0.00 C ATOM 60 O GLU A 5 -4.461 0.443 -2.251 1.00 0.00 O ATOM 61 CB GLU A 5 -2.255 -0.832 -0.767 1.00 0.00 C ATOM 62 CG GLU A 5 -1.117 0.095 -1.254 1.00 0.00 C ATOM 63 CD GLU A 5 0.190 -0.668 -1.548 1.00 0.00 C ATOM 64 OE1 GLU A 5 0.272 -1.422 -2.521 1.00 0.00 O ATOM 0 H GLU A 5 -5.064 -1.498 -0.199 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.070 0.561 0.656 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.841 -1.542 -0.052 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.618 -1.410 -1.617 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.439 0.616 -2.156 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.926 0.856 -0.498 1.00 0.00 H new ATOM 71 N SER A 6 -4.807 1.912 -0.557 1.00 0.00 N ATOM 72 CA SER A 6 -5.621 2.871 -1.352 1.00 0.00 C ATOM 73 C SER A 6 -5.322 4.311 -0.849 1.00 0.00 C ATOM 74 O SER A 6 -5.851 4.744 0.182 1.00 0.00 O ATOM 75 CB SER A 6 -7.132 2.538 -1.260 1.00 0.00 C ATOM 76 OG SER A 6 -7.430 1.295 -1.890 1.00 0.00 O ATOM 0 H SER A 6 -4.676 2.193 0.415 1.00 0.00 H new ATOM 0 HA SER A 6 -5.351 2.794 -2.405 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.434 2.499 -0.214 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.711 3.334 -1.729 1.00 0.00 H new ATOM 0 HG SER A 6 -8.390 1.112 -1.814 1.00 0.00 H new ATOM 82 N GLY A 7 -4.463 5.041 -1.581 1.00 0.00 N ATOM 83 CA GLY A 7 -4.087 6.432 -1.230 1.00 0.00 C ATOM 84 C GLY A 7 -2.642 6.738 -1.657 1.00 0.00 C ATOM 85 O GLY A 7 -2.394 7.013 -2.834 1.00 0.00 O ATOM 0 H GLY A 7 -4.010 4.693 -2.426 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.769 7.130 -1.716 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.191 6.580 -0.155 1.00 0.00 H new ATOM 89 N LYS A 8 -1.701 6.697 -0.695 1.00 0.00 N ATOM 90 CA LYS A 8 -0.259 6.956 -0.962 1.00 0.00 C ATOM 91 C LYS A 8 0.435 5.613 -1.342 1.00 0.00 C ATOM 92 O LYS A 8 0.296 4.607 -0.634 1.00 0.00 O ATOM 93 CB LYS A 8 0.374 7.631 0.285 1.00 0.00 C ATOM 94 CG LYS A 8 1.773 8.241 0.036 1.00 0.00 C ATOM 95 CD LYS A 8 2.401 8.840 1.310 1.00 0.00 C ATOM 96 CE LYS A 8 3.820 9.384 1.064 1.00 0.00 C ATOM 97 NZ LYS A 8 4.397 9.941 2.306 1.00 0.00 N ATOM 0 H LYS A 8 -1.907 6.486 0.281 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.128 7.639 -1.801 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.295 8.416 0.637 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.449 6.894 1.084 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.434 7.471 -0.362 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.695 9.018 -0.725 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.766 9.644 1.682 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.437 8.077 2.088 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.459 8.585 0.688 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.789 10.156 0.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.354 10.301 2.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.797 10.718 2.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.447 9.196 3.030 1.00 0.00 H new ATOM 111 N LEU A 9 1.209 5.619 -2.443 1.00 0.00 N ATOM 112 CA LEU A 9 1.910 4.404 -2.946 1.00 0.00 C ATOM 113 C LEU A 9 3.283 4.165 -2.233 1.00 0.00 C ATOM 114 O LEU A 9 4.357 4.448 -2.773 1.00 0.00 O ATOM 115 CB LEU A 9 2.050 4.480 -4.504 1.00 0.00 C ATOM 116 CG LEU A 9 0.809 4.266 -5.430 1.00 0.00 C ATOM 117 CD1 LEU A 9 -0.307 5.320 -5.276 1.00 0.00 C ATOM 118 CD2 LEU A 9 1.263 4.236 -6.904 1.00 0.00 C ATOM 0 H LEU A 9 1.371 6.452 -3.009 1.00 0.00 H new ATOM 0 HA LEU A 9 1.303 3.533 -2.699 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.461 5.461 -4.741 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.798 3.742 -4.795 1.00 0.00 H new ATOM 0 HG LEU A 9 0.376 3.316 -5.118 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.124 5.087 -5.959 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.677 5.311 -4.251 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.091 6.308 -5.510 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.397 4.087 -7.549 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.744 5.181 -7.156 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.969 3.419 -7.051 1.00 0.00 H new ATOM 130 N ILE A 10 3.216 3.626 -1.002 1.00 0.00 N ATOM 131 CA ILE A 10 4.400 3.274 -0.165 1.00 0.00 C ATOM 132 C ILE A 10 4.086 1.894 0.516 1.00 0.00 C ATOM 133 O ILE A 10 4.038 1.772 1.743 1.00 0.00 O ATOM 134 CB ILE A 10 4.851 4.436 0.802 1.00 0.00 C ATOM 135 CG1 ILE A 10 3.763 5.240 1.583 1.00 0.00 C ATOM 136 CG2 ILE A 10 5.762 5.447 0.061 1.00 0.00 C ATOM 137 CD1 ILE A 10 3.059 4.514 2.736 1.00 0.00 C ATOM 0 H ILE A 10 2.329 3.416 -0.545 1.00 0.00 H new ATOM 0 HA ILE A 10 5.293 3.156 -0.778 1.00 0.00 H new ATOM 0 HB ILE A 10 5.368 3.871 1.577 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.229 6.141 1.983 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.003 5.563 0.871 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.060 6.239 0.748 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.650 4.934 -0.309 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.218 5.880 -0.778 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.329 5.181 3.194 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.552 3.629 2.353 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.796 4.216 3.482 1.00 0.00 H new HETATM 149 N SET A 11 3.927 0.829 -0.303 1.00 0.00 N HETATM 150 CA SET A 11 3.575 -0.539 0.174 1.00 0.00 C HETATM 151 CB SET A 11 4.835 -1.450 0.336 1.00 0.00 C HETATM 152 OG SET A 11 5.042 -2.380 -0.451 1.00 0.00 O HETATM 153 NT SET A 11 1.192 -0.463 -0.684 1.00 0.00 N HETATM 154 C SET A 11 2.508 -1.138 -0.795 1.00 0.00 C HETATM 0 HA SET A 11 3.147 -0.480 1.175 1.00 0.00 H new ATOM 160 N THR A 12 5.675 -1.205 1.370 1.00 0.00 N ATOM 161 CA THR A 12 6.894 -2.030 1.640 1.00 0.00 C ATOM 162 C THR A 12 6.626 -3.482 2.177 1.00 0.00 C ATOM 163 O THR A 12 7.400 -4.388 1.854 1.00 0.00 O ATOM 164 CB THR A 12 7.899 -1.212 2.509 1.00 0.00 C ATOM 165 OG1 THR A 12 9.155 -1.882 2.541 1.00 0.00 O ATOM 166 CG2 THR A 12 7.486 -0.923 3.966 1.00 0.00 C ATOM 0 HA THR A 12 7.353 -2.234 0.673 1.00 0.00 H new ATOM 0 HB THR A 12 7.935 -0.241 2.015 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.787 -1.367 3.086 1.00 0.00 H new ATOM 0 HG21 THR A 12 8.270 -0.349 4.459 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.558 -0.352 3.975 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.338 -1.864 4.496 1.00 0.00 H new ATOM 174 N THR A 13 5.569 -3.696 2.990 1.00 0.00 N ATOM 175 CA THR A 13 5.211 -5.031 3.548 1.00 0.00 C ATOM 176 C THR A 13 3.658 -5.159 3.613 1.00 0.00 C ATOM 177 O THR A 13 2.958 -4.249 4.076 1.00 0.00 O ATOM 178 CB THR A 13 5.941 -5.341 4.895 1.00 0.00 C ATOM 179 OG1 THR A 13 5.743 -6.710 5.229 1.00 0.00 O ATOM 180 CG2 THR A 13 5.558 -4.505 6.132 1.00 0.00 C ATOM 0 H THR A 13 4.936 -2.952 3.282 1.00 0.00 H new ATOM 0 HA THR A 13 5.576 -5.810 2.878 1.00 0.00 H new ATOM 0 HB THR A 13 6.976 -5.073 4.682 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.200 -6.910 6.072 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.146 -4.833 6.989 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.759 -3.452 5.936 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.498 -4.638 6.347 1.00 0.00 H new ATOM 188 N ALA A 14 3.128 -6.315 3.169 1.00 0.00 N ATOM 189 CA ALA A 14 1.670 -6.584 3.162 1.00 0.00 C ATOM 190 C ALA A 14 1.176 -7.079 4.540 1.00 0.00 C ATOM 191 O ALA A 14 1.249 -8.247 4.923 1.00 0.00 O ATOM 192 CB ALA A 14 1.354 -7.576 2.028 1.00 0.00 C ATOM 193 OXT ALA A 14 0.660 -6.057 5.298 1.00 0.00 O ATOM 0 H ALA A 14 3.690 -7.085 2.807 1.00 0.00 H new ATOM 0 HA ALA A 14 1.128 -5.658 2.973 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.284 -7.782 2.013 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.654 -7.145 1.073 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.900 -8.505 2.194 1.00 0.00 H new TER 200 ALA A 14