USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 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 ASP CG :(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 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 22:sc= 0.155 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 2.063 1.524 -4.451 1.00 0.00 C HETATM 2 O ACE A 1 2.394 0.628 -3.671 1.00 0.00 O HETATM 3 CH3 ACE A 1 0.762 1.421 -5.240 1.00 0.00 C HETATM 0 H1 ACE A 1 0.117 2.264 -4.990 1.00 0.00 H new HETATM 0 H2 ACE A 1 0.982 1.436 -6.308 1.00 0.00 H new HETATM 0 H3 ACE A 1 0.256 0.489 -4.987 1.00 0.00 H new ATOM 7 N ILE A 2 2.779 2.633 -4.680 1.00 0.00 N ATOM 8 CA ILE A 2 4.092 2.922 -4.016 1.00 0.00 C ATOM 9 C ILE A 2 4.155 4.323 -3.325 1.00 0.00 C ATOM 10 O ILE A 2 4.666 4.411 -2.205 1.00 0.00 O ATOM 11 CB ILE A 2 5.345 2.654 -4.931 1.00 0.00 C ATOM 12 CG1 ILE A 2 5.367 3.440 -6.278 1.00 0.00 C ATOM 13 CG2 ILE A 2 5.566 1.137 -5.158 1.00 0.00 C ATOM 14 CD1 ILE A 2 6.740 3.538 -6.963 1.00 0.00 C ATOM 0 H ILE A 2 2.480 3.364 -5.326 1.00 0.00 H new ATOM 0 HA ILE A 2 4.147 2.187 -3.213 1.00 0.00 H new ATOM 0 HB ILE A 2 6.186 3.055 -4.366 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.669 2.965 -6.968 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.998 4.449 -6.096 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.439 0.988 -5.794 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.727 0.645 -4.199 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.688 0.710 -5.642 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.645 4.103 -7.890 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.442 4.044 -6.300 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.108 2.536 -7.185 1.00 0.00 H new ATOM 26 N TRP A 3 3.659 5.402 -3.965 1.00 0.00 N ATOM 27 CA TRP A 3 3.695 6.782 -3.400 1.00 0.00 C ATOM 28 C TRP A 3 2.629 7.038 -2.294 1.00 0.00 C ATOM 29 O TRP A 3 3.002 7.404 -1.176 1.00 0.00 O ATOM 30 CB TRP A 3 3.639 7.842 -4.541 1.00 0.00 C ATOM 31 CG TRP A 3 4.794 7.794 -5.556 1.00 0.00 C ATOM 32 CD1 TRP A 3 4.691 7.417 -6.913 1.00 0.00 C ATOM 33 CD2 TRP A 3 6.139 8.035 -5.341 1.00 0.00 C ATOM 34 NE1 TRP A 3 5.945 7.415 -7.552 1.00 0.00 N ATOM 35 CE2 TRP A 3 6.830 7.797 -6.556 1.00 0.00 C ATOM 36 CE3 TRP A 3 6.846 8.417 -4.174 1.00 0.00 C ATOM 37 CZ2 TRP A 3 8.237 7.939 -6.611 1.00 0.00 C ATOM 38 CZ3 TRP A 3 8.233 8.553 -4.252 1.00 0.00 C ATOM 39 CH2 TRP A 3 8.919 8.318 -5.452 1.00 0.00 C ATOM 0 H TRP A 3 3.222 5.350 -4.885 1.00 0.00 H new ATOM 0 HA TRP A 3 4.650 6.885 -2.886 1.00 0.00 H new ATOM 0 HB2 TRP A 3 2.700 7.718 -5.081 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.618 8.834 -4.089 1.00 0.00 H new ATOM 0 HD1 TRP A 3 3.762 7.161 -7.401 1.00 0.00 H new ATOM 0 HE1 TRP A 3 6.154 7.185 -8.524 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.324 8.599 -3.246 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.773 7.758 -7.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.788 8.844 -3.372 1.00 0.00 H new ATOM 0 HH2 TRP A 3 9.993 8.432 -5.481 1.00 0.00 H new ATOM 50 N GLY A 4 1.329 6.858 -2.602 1.00 0.00 N ATOM 51 CA GLY A 4 0.236 7.066 -1.622 1.00 0.00 C ATOM 52 C GLY A 4 -0.097 5.769 -0.860 1.00 0.00 C ATOM 53 O GLY A 4 0.676 5.351 0.007 1.00 0.00 O ATOM 0 H GLY A 4 1.006 6.568 -3.525 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.525 7.841 -0.913 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.654 7.423 -2.139 1.00 0.00 H new ATOM 57 N ASP A 5 -1.249 5.151 -1.179 1.00 0.00 N ATOM 58 CA ASP A 5 -1.689 3.880 -0.536 1.00 0.00 C ATOM 59 C ASP A 5 -1.220 2.629 -1.373 1.00 0.00 C ATOM 60 O ASP A 5 -0.807 2.763 -2.532 1.00 0.00 O ATOM 61 CB ASP A 5 -3.234 3.968 -0.321 1.00 0.00 C ATOM 62 CG ASP A 5 -3.822 2.878 0.597 1.00 0.00 C ATOM 63 OD1 ASP A 5 -4.413 1.910 0.111 1.00 0.00 O ATOM 0 H ASP A 5 -1.900 5.506 -1.880 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.221 3.744 0.439 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.473 4.945 0.099 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.726 3.910 -1.292 1.00 0.00 H new ATOM 68 N SER A 6 -1.278 1.403 -0.801 1.00 0.00 N ATOM 69 CA SER A 6 -0.858 0.161 -1.504 1.00 0.00 C ATOM 70 C SER A 6 -1.964 -0.387 -2.457 1.00 0.00 C ATOM 71 O SER A 6 -1.761 -0.354 -3.673 1.00 0.00 O ATOM 72 CB SER A 6 -0.364 -0.867 -0.459 1.00 0.00 C ATOM 73 OG SER A 6 0.332 -1.935 -1.093 1.00 0.00 O ATOM 0 H SER A 6 -1.613 1.244 0.149 1.00 0.00 H new ATOM 0 HA SER A 6 -0.025 0.386 -2.170 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.291 -0.376 0.260 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.213 -1.261 0.100 1.00 0.00 H new ATOM 0 HG SER A 6 0.638 -2.574 -0.416 1.00 0.00 H new ATOM 79 N GLY A 7 -3.105 -0.881 -1.929 1.00 0.00 N ATOM 80 CA GLY A 7 -4.208 -1.422 -2.767 1.00 0.00 C ATOM 81 C GLY A 7 -4.850 -2.740 -2.283 1.00 0.00 C ATOM 82 O GLY A 7 -6.080 -2.830 -2.237 1.00 0.00 O ATOM 0 H GLY A 7 -3.290 -0.918 -0.927 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.989 -0.665 -2.835 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.827 -1.577 -3.776 1.00 0.00 H new ATOM 86 N LYS A 8 -4.035 -3.761 -1.954 1.00 0.00 N ATOM 87 CA LYS A 8 -4.533 -5.091 -1.504 1.00 0.00 C ATOM 88 C LYS A 8 -5.140 -5.120 -0.067 1.00 0.00 C ATOM 89 O LYS A 8 -6.308 -5.498 0.071 1.00 0.00 O ATOM 90 CB LYS A 8 -3.401 -6.137 -1.737 1.00 0.00 C ATOM 91 CG LYS A 8 -3.745 -7.625 -1.481 1.00 0.00 C ATOM 92 CD LYS A 8 -4.803 -8.220 -2.435 1.00 0.00 C ATOM 93 CE LYS A 8 -5.062 -9.714 -2.170 1.00 0.00 C ATOM 94 NZ LYS A 8 -6.084 -10.246 -3.096 1.00 0.00 N ATOM 0 H LYS A 8 -3.018 -3.696 -1.990 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.400 -5.353 -2.110 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.061 -6.042 -2.768 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.559 -5.871 -1.098 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.831 -8.214 -1.563 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.101 -7.730 -0.456 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.737 -7.668 -2.327 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.473 -8.089 -3.466 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.134 -10.274 -2.286 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.391 -9.853 -1.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.241 -11.255 -2.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.975 -9.725 -2.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.756 -10.133 -4.077 1.00 0.00 H new ATOM 108 N LEU A 9 -4.369 -4.763 0.982 1.00 0.00 N ATOM 109 CA LEU A 9 -4.865 -4.779 2.389 1.00 0.00 C ATOM 110 C LEU A 9 -4.241 -3.615 3.214 1.00 0.00 C ATOM 111 O LEU A 9 -4.959 -2.666 3.542 1.00 0.00 O ATOM 112 CB LEU A 9 -4.685 -6.204 3.006 1.00 0.00 C ATOM 113 CG LEU A 9 -5.271 -6.441 4.427 1.00 0.00 C ATOM 114 CD1 LEU A 9 -6.810 -6.347 4.468 1.00 0.00 C ATOM 115 CD2 LEU A 9 -4.819 -7.808 4.975 1.00 0.00 C ATOM 0 H LEU A 9 -3.400 -4.459 0.889 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.937 -4.585 2.412 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.140 -6.926 2.328 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.618 -6.426 3.039 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.882 -5.641 5.057 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.158 -6.522 5.486 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.123 -5.355 4.143 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.238 -7.098 3.804 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.238 -7.958 5.970 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.168 -8.599 4.312 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.731 -7.836 5.032 1.00 0.00 H new ATOM 127 N ILE A 10 -2.934 -3.677 3.551 1.00 0.00 N ATOM 128 CA ILE A 10 -2.244 -2.623 4.350 1.00 0.00 C ATOM 129 C ILE A 10 -1.881 -1.394 3.460 1.00 0.00 C ATOM 130 O ILE A 10 -0.928 -1.441 2.677 1.00 0.00 O ATOM 131 CB ILE A 10 -1.044 -3.220 5.178 1.00 0.00 C ATOM 132 CG1 ILE A 10 -0.350 -2.207 6.139 1.00 0.00 C ATOM 133 CG2 ILE A 10 0.054 -3.928 4.338 1.00 0.00 C ATOM 134 CD1 ILE A 10 -1.245 -1.588 7.224 1.00 0.00 C ATOM 0 H ILE A 10 -2.326 -4.450 3.282 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.933 -2.237 5.102 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.559 -3.975 5.772 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.483 -2.712 6.628 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.073 -1.400 5.541 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.834 -4.303 5.001 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.387 -4.760 3.789 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.487 -3.218 3.633 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.657 -0.901 7.832 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.065 -1.046 6.753 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.649 -2.378 7.857 1.00 0.00 H new HETATM 146 N SET A 11 -2.645 -0.293 3.604 1.00 0.00 N HETATM 147 CA SET A 11 -2.405 0.961 2.832 1.00 0.00 C HETATM 148 CB SET A 11 -1.095 1.717 3.234 1.00 0.00 C HETATM 149 OG SET A 11 -0.361 2.137 2.335 1.00 0.00 O HETATM 150 NT SET A 11 -3.578 3.015 1.909 1.00 0.00 N HETATM 151 C SET A 11 -3.676 1.858 2.852 1.00 0.00 C HETATM 0 HA SET A 11 -2.220 0.673 1.797 1.00 0.00 H new HETATM 0 H SET A 11 -3.108 3.920 1.923 1.00 0.00 H new ATOM 157 N THR A 12 -0.797 1.871 4.543 1.00 0.00 N ATOM 158 CA THR A 12 0.439 2.564 5.034 1.00 0.00 C ATOM 159 C THR A 12 1.811 2.028 4.493 1.00 0.00 C ATOM 160 O THR A 12 2.737 2.821 4.299 1.00 0.00 O ATOM 161 CB THR A 12 0.390 2.651 6.595 1.00 0.00 C ATOM 162 OG1 THR A 12 -0.848 3.212 7.030 1.00 0.00 O ATOM 163 CG2 THR A 12 1.491 3.511 7.242 1.00 0.00 C ATOM 0 HA THR A 12 0.414 3.563 4.599 1.00 0.00 H new ATOM 0 HB THR A 12 0.530 1.617 6.910 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.524 3.095 6.330 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.368 3.506 8.325 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.469 3.103 6.986 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.417 4.534 6.873 1.00 0.00 H new ATOM 171 N THR A 13 1.930 0.712 4.255 1.00 0.00 N ATOM 172 CA THR A 13 3.161 0.077 3.707 1.00 0.00 C ATOM 173 C THR A 13 2.940 -0.066 2.167 1.00 0.00 C ATOM 174 O THR A 13 2.473 -1.103 1.683 1.00 0.00 O ATOM 175 CB THR A 13 3.445 -1.262 4.456 1.00 0.00 C ATOM 176 OG1 THR A 13 3.555 -1.036 5.859 1.00 0.00 O ATOM 177 CG2 THR A 13 4.744 -1.960 4.019 1.00 0.00 C ATOM 0 H THR A 13 1.177 0.047 4.435 1.00 0.00 H new ATOM 0 HA THR A 13 4.059 0.675 3.864 1.00 0.00 H new ATOM 0 HB THR A 13 2.601 -1.904 4.205 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.731 -1.886 6.314 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.870 -2.883 4.586 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.692 -2.192 2.955 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.592 -1.301 4.206 1.00 0.00 H new ATOM 185 N ALA A 14 3.280 1.000 1.417 1.00 0.00 N ATOM 186 CA ALA A 14 3.123 1.050 -0.057 1.00 0.00 C ATOM 187 C ALA A 14 4.486 0.868 -0.756 1.00 0.00 C ATOM 188 O ALA A 14 5.448 1.622 -0.598 1.00 0.00 O ATOM 189 CB ALA A 14 2.460 2.391 -0.422 1.00 0.00 C ATOM 190 OXT ALA A 14 4.501 -0.223 -1.588 1.00 0.00 O ATOM 0 H ALA A 14 3.672 1.854 1.813 1.00 0.00 H new ATOM 0 HA ALA A 14 2.488 0.234 -0.402 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.333 2.452 -1.503 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.486 2.459 0.062 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.091 3.213 -0.084 1.00 0.00 H new TER 197 ALA A 14