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 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 NoAdj-H: A 5 SET H : A 5 SET NT : A 5 SET C :(H bumps) USER MOD Single : A 6 SER OG : rot 7:sc= 0.376 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 7.728 7.057 0.038 1.00 0.00 C HETATM 2 O ACE A 1 6.830 6.323 -0.376 1.00 0.00 O HETATM 3 CH3 ACE A 1 8.096 8.329 -0.721 1.00 0.00 C HETATM 0 H1 ACE A 1 7.951 9.194 -0.074 1.00 0.00 H new HETATM 0 H2 ACE A 1 9.140 8.279 -1.031 1.00 0.00 H new HETATM 0 H3 ACE A 1 7.461 8.424 -1.601 1.00 0.00 H new ATOM 7 N ILE A 2 8.452 6.821 1.140 1.00 0.00 N ATOM 8 CA ILE A 2 8.241 5.634 2.020 1.00 0.00 C ATOM 9 C ILE A 2 7.912 6.218 3.431 1.00 0.00 C ATOM 10 O ILE A 2 8.820 6.553 4.200 1.00 0.00 O ATOM 11 CB ILE A 2 9.466 4.646 1.993 1.00 0.00 C ATOM 12 CG1 ILE A 2 9.821 4.072 0.586 1.00 0.00 C ATOM 13 CG2 ILE A 2 9.339 3.476 3.006 1.00 0.00 C ATOM 14 CD1 ILE A 2 8.749 3.224 -0.127 1.00 0.00 C ATOM 0 H ILE A 2 9.201 7.437 1.457 1.00 0.00 H new ATOM 0 HA ILE A 2 7.419 5.006 1.676 1.00 0.00 H new ATOM 0 HB ILE A 2 10.291 5.290 2.296 1.00 0.00 H new ATOM 0 HG12 ILE A 2 10.076 4.909 -0.064 1.00 0.00 H new ATOM 0 HG13 ILE A 2 10.719 3.463 0.688 1.00 0.00 H new ATOM 0 HG21 ILE A 2 10.217 2.835 2.933 1.00 0.00 H new ATOM 0 HG22 ILE A 2 9.265 3.877 4.017 1.00 0.00 H new ATOM 0 HG23 ILE A 2 8.445 2.894 2.780 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.131 2.892 -1.092 1.00 0.00 H new ATOM 0 HD12 ILE A 2 8.505 2.356 0.485 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.852 3.824 -0.279 1.00 0.00 H new ATOM 26 N TRP A 3 6.611 6.357 3.746 1.00 0.00 N ATOM 27 CA TRP A 3 6.138 6.867 5.068 1.00 0.00 C ATOM 28 C TRP A 3 5.265 5.777 5.753 1.00 0.00 C ATOM 29 O TRP A 3 4.039 5.885 5.870 1.00 0.00 O ATOM 30 CB TRP A 3 5.413 8.234 4.933 1.00 0.00 C ATOM 31 CG TRP A 3 6.345 9.448 4.916 1.00 0.00 C ATOM 32 CD1 TRP A 3 6.975 9.972 3.778 1.00 0.00 C ATOM 33 CD2 TRP A 3 6.747 10.250 5.968 1.00 0.00 C ATOM 34 NE1 TRP A 3 7.758 11.102 4.082 1.00 0.00 N ATOM 35 CE2 TRP A 3 7.599 11.257 5.450 1.00 0.00 C ATOM 36 CE3 TRP A 3 6.471 10.189 7.357 1.00 0.00 C ATOM 37 CZ2 TRP A 3 8.166 12.223 6.317 1.00 0.00 C ATOM 38 CZ3 TRP A 3 7.036 11.152 8.192 1.00 0.00 C ATOM 39 CH2 TRP A 3 7.869 12.155 7.680 1.00 0.00 C ATOM 0 H TRP A 3 5.854 6.124 3.103 1.00 0.00 H new ATOM 0 HA TRP A 3 6.997 7.063 5.710 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.825 8.230 4.015 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.711 8.342 5.760 1.00 0.00 H new ATOM 0 HD1 TRP A 3 6.872 9.558 2.786 1.00 0.00 H new ATOM 0 HE1 TRP A 3 8.313 11.673 3.444 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.837 9.413 7.760 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.815 12.996 5.932 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.828 11.124 9.251 1.00 0.00 H new ATOM 0 HH2 TRP A 3 8.289 12.889 8.351 1.00 0.00 H new ATOM 50 N GLY A 4 5.956 4.721 6.210 1.00 0.00 N ATOM 51 CA GLY A 4 5.332 3.575 6.909 1.00 0.00 C ATOM 52 C GLY A 4 4.474 2.635 6.040 1.00 0.00 C ATOM 53 O GLY A 4 3.277 2.885 5.871 1.00 0.00 O ATOM 0 H GLY A 4 6.967 4.633 6.107 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.122 2.986 7.374 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.708 3.963 7.714 1.00 0.00 H new HETATM 57 N SET A 5 5.085 1.560 5.513 1.00 0.00 N HETATM 58 CA SET A 5 4.371 0.558 4.675 1.00 0.00 C HETATM 59 CB SET A 5 4.816 -0.865 5.138 1.00 0.00 C HETATM 60 OG SET A 5 6.003 -1.204 5.084 1.00 0.00 O HETATM 61 NT SET A 5 4.184 1.828 2.328 1.00 0.00 N HETATM 62 C SET A 5 4.696 0.691 3.145 1.00 0.00 C HETATM 0 HA SET A 5 3.302 0.727 4.802 1.00 0.00 H new HETATM 0 H SET A 5 5.733 1.250 6.238 1.00 0.00 H new ATOM 68 N SER A 6 3.847 -1.697 5.567 1.00 0.00 N ATOM 69 CA SER A 6 4.102 -3.093 6.032 1.00 0.00 C ATOM 70 C SER A 6 2.773 -3.870 5.836 1.00 0.00 C ATOM 71 O SER A 6 1.829 -3.688 6.616 1.00 0.00 O ATOM 72 CB SER A 6 4.572 -3.152 7.509 1.00 0.00 C ATOM 73 OG SER A 6 5.877 -2.605 7.665 1.00 0.00 O ATOM 0 HA SER A 6 4.914 -3.537 5.455 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.870 -2.604 8.137 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.567 -4.187 7.852 1.00 0.00 H new ATOM 0 HG SER A 6 6.167 -2.205 6.819 1.00 0.00 H new ATOM 79 N GLY A 7 2.684 -4.726 4.794 1.00 0.00 N ATOM 80 CA GLY A 7 1.442 -5.493 4.495 1.00 0.00 C ATOM 81 C GLY A 7 0.453 -4.655 3.652 1.00 0.00 C ATOM 82 O GLY A 7 0.304 -4.875 2.448 1.00 0.00 O ATOM 0 H GLY A 7 3.450 -4.907 4.146 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.697 -6.407 3.958 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.964 -5.794 5.428 1.00 0.00 H new ATOM 86 N LYS A 8 -0.219 -3.703 4.323 1.00 0.00 N ATOM 87 CA LYS A 8 -1.161 -2.752 3.703 1.00 0.00 C ATOM 88 C LYS A 8 -0.302 -1.497 3.376 1.00 0.00 C ATOM 89 O LYS A 8 0.017 -0.684 4.251 1.00 0.00 O ATOM 90 CB LYS A 8 -2.319 -2.485 4.703 1.00 0.00 C ATOM 91 CG LYS A 8 -3.381 -1.431 4.307 1.00 0.00 C ATOM 92 CD LYS A 8 -4.230 -1.745 3.056 1.00 0.00 C ATOM 93 CE LYS A 8 -3.670 -1.166 1.741 1.00 0.00 C ATOM 94 NZ LYS A 8 -4.598 -1.402 0.616 1.00 0.00 N ATOM 0 H LYS A 8 -0.121 -3.570 5.330 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.637 -3.109 2.790 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.833 -3.429 4.881 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.879 -2.178 5.652 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.056 -1.293 5.152 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.874 -0.480 4.145 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.317 -2.827 2.954 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.237 -1.357 3.209 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.498 -0.096 1.856 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.705 -1.622 1.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.196 -1.002 -0.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.742 -2.425 0.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.511 -0.946 0.817 1.00 0.00 H new ATOM 108 N LEU A 9 0.075 -1.380 2.093 1.00 0.00 N ATOM 109 CA LEU A 9 0.917 -0.265 1.582 1.00 0.00 C ATOM 110 C LEU A 9 0.148 1.094 1.600 1.00 0.00 C ATOM 111 O LEU A 9 -0.732 1.347 0.770 1.00 0.00 O ATOM 112 CB LEU A 9 1.463 -0.588 0.155 1.00 0.00 C ATOM 113 CG LEU A 9 2.710 -1.516 0.049 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.441 -2.989 0.410 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.329 -1.441 -1.363 1.00 0.00 C ATOM 0 H LEU A 9 -0.191 -2.052 1.373 1.00 0.00 H new ATOM 0 HA LEU A 9 1.769 -0.162 2.254 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.656 -1.045 -0.417 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.705 0.356 -0.333 1.00 0.00 H new ATOM 0 HG LEU A 9 3.409 -1.136 0.794 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.362 -3.562 0.309 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.085 -3.052 1.438 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.685 -3.396 -0.261 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.198 -2.097 -1.415 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.592 -1.757 -2.101 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.635 -0.416 -1.572 1.00 0.00 H new ATOM 127 N ILE A 10 0.500 1.941 2.580 1.00 0.00 N ATOM 128 CA ILE A 10 -0.095 3.289 2.774 1.00 0.00 C ATOM 129 C ILE A 10 1.089 4.232 3.151 1.00 0.00 C ATOM 130 O ILE A 10 1.332 4.513 4.329 1.00 0.00 O ATOM 131 CB ILE A 10 -1.325 3.240 3.759 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.098 4.584 3.868 1.00 0.00 C ATOM 133 CG2 ILE A 10 -1.023 2.714 5.189 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.821 5.018 2.584 1.00 0.00 C ATOM 0 H ILE A 10 1.214 1.714 3.273 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.558 3.696 1.875 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.960 2.499 3.272 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.831 4.501 4.670 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.397 5.368 4.156 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.938 2.723 5.781 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.640 1.695 5.129 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.279 3.354 5.662 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.332 5.965 2.756 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.095 5.138 1.780 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.551 4.259 2.303 1.00 0.00 H new ATOM 146 N GLU A 11 1.825 4.731 2.135 1.00 0.00 N ATOM 147 CA GLU A 11 2.997 5.623 2.354 1.00 0.00 C ATOM 148 C GLU A 11 2.567 7.134 2.401 1.00 0.00 C ATOM 149 O GLU A 11 2.944 7.912 1.518 1.00 0.00 O ATOM 150 CB GLU A 11 4.077 5.343 1.263 1.00 0.00 C ATOM 151 CG GLU A 11 4.578 3.901 0.976 1.00 0.00 C ATOM 152 CD GLU A 11 4.887 2.975 2.182 1.00 0.00 C ATOM 153 OE1 GLU A 11 5.795 3.295 2.953 1.00 0.00 O ATOM 0 H GLU A 11 1.633 4.534 1.153 1.00 0.00 H new ATOM 0 HA GLU A 11 3.436 5.405 3.327 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.690 5.738 0.324 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.953 5.938 1.522 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.828 3.405 0.360 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.484 3.978 0.375 1.00 0.00 H new ATOM 160 N THR A 12 1.791 7.565 3.427 1.00 0.00 N ATOM 161 CA THR A 12 1.316 8.978 3.552 1.00 0.00 C ATOM 162 C THR A 12 2.072 9.681 4.718 1.00 0.00 C ATOM 163 O THR A 12 3.009 10.439 4.450 1.00 0.00 O ATOM 164 CB THR A 12 -0.248 9.059 3.594 1.00 0.00 C ATOM 165 OG1 THR A 12 -0.812 8.362 2.486 1.00 0.00 O ATOM 166 CG2 THR A 12 -0.808 10.495 3.544 1.00 0.00 C ATOM 0 H THR A 12 1.477 6.958 4.184 1.00 0.00 H new ATOM 0 HA THR A 12 1.568 9.548 2.658 1.00 0.00 H new ATOM 0 HB THR A 12 -0.522 8.613 4.550 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.789 8.420 2.526 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.897 10.462 3.577 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.436 11.061 4.398 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.488 10.979 2.621 1.00 0.00 H new ATOM 174 N THR A 13 1.681 9.446 5.988 1.00 0.00 N ATOM 175 CA THR A 13 2.329 10.068 7.172 1.00 0.00 C ATOM 176 C THR A 13 2.279 9.024 8.327 1.00 0.00 C ATOM 177 O THR A 13 1.198 8.619 8.770 1.00 0.00 O ATOM 178 CB THR A 13 1.641 11.417 7.554 1.00 0.00 C ATOM 179 OG1 THR A 13 1.635 12.313 6.444 1.00 0.00 O ATOM 180 CG2 THR A 13 2.332 12.160 8.708 1.00 0.00 C ATOM 0 H THR A 13 0.910 8.822 6.226 1.00 0.00 H new ATOM 0 HA THR A 13 3.366 10.325 6.956 1.00 0.00 H new ATOM 0 HB THR A 13 0.634 11.135 7.863 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.198 13.151 6.703 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.797 13.087 8.916 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.329 11.532 9.599 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.361 12.389 8.429 1.00 0.00 H new ATOM 188 N ALA A 14 3.464 8.612 8.811 1.00 0.00 N ATOM 189 CA ALA A 14 3.601 7.631 9.914 1.00 0.00 C ATOM 190 C ALA A 14 4.727 8.080 10.870 1.00 0.00 C ATOM 191 O ALA A 14 4.524 8.388 12.043 1.00 0.00 O ATOM 192 CB ALA A 14 3.842 6.220 9.346 1.00 0.00 C ATOM 193 OXT ALA A 14 5.968 8.103 10.278 1.00 0.00 O ATOM 0 H ALA A 14 4.358 8.947 8.451 1.00 0.00 H new ATOM 0 HA ALA A 14 2.676 7.589 10.489 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.941 5.509 10.167 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.000 5.932 8.716 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.756 6.218 8.752 1.00 0.00 H new TER 200 ALA A 14