USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 99 hydrogens (9 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 BCX H2 : A 5 BCX N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 BCX H : A 5 BCX 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+ -174:sc= -0.0116 (180deg=-0.0911) USER MOD Single : A 12 THR OG1 : rot 39:sc= 0.371 USER MOD Single : A 13 THR OG1 : rot 43:sc= 0.0407 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -1.649 -10.177 -1.943 1.00 0.00 C HETATM 2 O ACE A 1 -0.656 -10.298 -1.221 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.226 -11.384 -2.677 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.256 -11.545 -2.359 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.202 -11.202 -3.751 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.633 -12.268 -2.445 1.00 0.00 H new ATOM 7 N ILE A 2 -2.285 -9.019 -2.155 1.00 0.00 N ATOM 8 CA ILE A 2 -1.879 -7.732 -1.524 1.00 0.00 C ATOM 9 C ILE A 2 -3.175 -6.892 -1.364 1.00 0.00 C ATOM 10 O ILE A 2 -3.797 -6.471 -2.345 1.00 0.00 O ATOM 11 CB ILE A 2 -0.689 -7.021 -2.252 1.00 0.00 C ATOM 12 CG1 ILE A 2 -0.098 -5.811 -1.472 1.00 0.00 C ATOM 13 CG2 ILE A 2 -0.958 -6.607 -3.721 1.00 0.00 C ATOM 14 CD1 ILE A 2 0.594 -6.159 -0.143 1.00 0.00 C ATOM 0 H ILE A 2 -3.097 -8.935 -2.767 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.443 -7.897 -0.538 1.00 0.00 H new ATOM 0 HB ILE A 2 0.056 -7.816 -2.277 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.621 -5.302 -2.114 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.902 -5.103 -1.269 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.071 -6.124 -4.131 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.194 -7.492 -4.311 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.798 -5.913 -3.755 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.971 -5.247 0.321 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.122 -6.637 0.526 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.424 -6.839 -0.332 1.00 0.00 H new ATOM 26 N TRP A 3 -3.569 -6.683 -0.099 1.00 0.00 N ATOM 27 CA TRP A 3 -4.796 -5.942 0.272 1.00 0.00 C ATOM 28 C TRP A 3 -4.451 -4.902 1.370 1.00 0.00 C ATOM 29 O TRP A 3 -3.958 -5.251 2.450 1.00 0.00 O ATOM 30 CB TRP A 3 -5.916 -6.929 0.710 1.00 0.00 C ATOM 31 CG TRP A 3 -6.484 -7.792 -0.432 1.00 0.00 C ATOM 32 CD1 TRP A 3 -5.920 -8.993 -0.927 1.00 0.00 C ATOM 33 CD2 TRP A 3 -7.548 -7.511 -1.271 1.00 0.00 C ATOM 34 NE1 TRP A 3 -6.623 -9.478 -2.044 1.00 0.00 N ATOM 35 CE2 TRP A 3 -7.623 -8.541 -2.244 1.00 0.00 C ATOM 36 CE3 TRP A 3 -8.442 -6.410 -1.319 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -8.598 -8.477 -3.270 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -9.398 -6.374 -2.336 1.00 0.00 C ATOM 39 CH2 TRP A 3 -9.475 -7.392 -3.295 1.00 0.00 C ATOM 0 H TRP A 3 -3.044 -7.024 0.706 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.183 -5.400 -0.591 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -5.522 -7.587 1.485 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -6.730 -6.360 1.159 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.055 -9.478 -0.499 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.439 -10.324 -2.583 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -8.384 -5.619 -0.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -8.661 -9.253 -4.018 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -10.090 -5.547 -2.384 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -10.227 -7.336 -4.068 1.00 0.00 H new ATOM 50 N GLY A 4 -4.732 -3.621 1.076 1.00 0.00 N ATOM 51 CA GLY A 4 -4.445 -2.492 1.991 1.00 0.00 C ATOM 52 C GLY A 4 -3.270 -1.678 1.425 1.00 0.00 C ATOM 53 O GLY A 4 -3.482 -0.722 0.672 1.00 0.00 O ATOM 0 H GLY A 4 -5.165 -3.334 0.198 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.326 -1.859 2.096 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.200 -2.866 2.985 1.00 0.00 H new HETATM 57 N BCX A 5 -2.042 -2.075 1.799 1.00 0.00 N HETATM 58 CC BCX A 5 0.133 -2.515 0.781 1.00 0.00 C HETATM 59 CA BCX A 5 -0.804 -1.428 1.311 1.00 0.00 C HETATM 60 C BCX A 5 1.412 -1.966 0.132 1.00 0.00 C HETATM 61 O BCX A 5 1.380 -1.349 -0.927 1.00 0.00 O HETATM 62 CB BCX A 5 -0.171 -0.471 2.344 1.00 0.00 C HETATM 63 SG BCX A 5 0.719 -1.251 3.697 1.00 0.00 S HETATM 0 HC2 BCX A 5 -0.404 -3.120 0.050 1.00 0.00 H new HETATM 0 HC1 BCX A 5 0.408 -3.177 1.602 1.00 0.00 H new HETATM 0 HBA BCX A 5 0.515 0.195 1.820 1.00 0.00 H new HETATM 0 HB BCX A 5 -0.961 0.151 2.765 1.00 0.00 H new HETATM 0 HA BCX A 5 -1.040 -0.759 0.484 1.00 0.00 H new ATOM 70 N SER A 6 2.526 -2.360 0.733 1.00 0.00 N ATOM 71 CA SER A 6 3.813 -2.574 0.004 1.00 0.00 C ATOM 72 C SER A 6 3.671 -3.662 -1.115 1.00 0.00 C ATOM 73 O SER A 6 3.886 -4.862 -0.931 1.00 0.00 O ATOM 74 CB SER A 6 4.916 -2.770 1.063 1.00 0.00 C ATOM 75 OG SER A 6 6.181 -2.986 0.447 1.00 0.00 O ATOM 0 H SER A 6 2.585 -2.545 1.734 1.00 0.00 H new ATOM 0 HA SER A 6 4.115 -1.708 -0.585 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.966 -1.893 1.708 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.667 -3.619 1.699 1.00 0.00 H new ATOM 0 HG SER A 6 6.865 -3.106 1.138 1.00 0.00 H new ATOM 81 N GLY A 7 3.268 -3.130 -2.275 1.00 0.00 N ATOM 82 CA GLY A 7 2.947 -3.885 -3.506 1.00 0.00 C ATOM 83 C GLY A 7 1.870 -3.090 -4.301 1.00 0.00 C ATOM 84 O GLY A 7 2.076 -2.799 -5.481 1.00 0.00 O ATOM 0 H GLY A 7 3.150 -2.124 -2.393 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.843 -4.021 -4.112 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.577 -4.879 -3.256 1.00 0.00 H new ATOM 88 N LYS A 8 0.725 -2.752 -3.657 1.00 0.00 N ATOM 89 CA LYS A 8 -0.373 -1.946 -4.256 1.00 0.00 C ATOM 90 C LYS A 8 0.021 -0.425 -4.223 1.00 0.00 C ATOM 91 O LYS A 8 0.311 0.157 -5.271 1.00 0.00 O ATOM 92 CB LYS A 8 -1.689 -2.295 -3.491 1.00 0.00 C ATOM 93 CG LYS A 8 -2.974 -1.737 -4.146 1.00 0.00 C ATOM 94 CD LYS A 8 -4.245 -1.808 -3.274 1.00 0.00 C ATOM 95 CE LYS A 8 -4.724 -3.231 -2.929 1.00 0.00 C ATOM 96 NZ LYS A 8 -6.033 -3.196 -2.249 1.00 0.00 N ATOM 0 H LYS A 8 0.534 -3.034 -2.696 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.541 -2.179 -5.307 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.775 -3.379 -3.416 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.617 -1.910 -2.474 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.800 -0.697 -4.420 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.157 -2.284 -5.071 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.060 -1.269 -2.345 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.050 -1.286 -3.790 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.799 -3.825 -3.840 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.990 -3.721 -2.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.287 -4.155 -1.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.979 -2.566 -1.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.757 -2.843 -2.907 1.00 0.00 H new ATOM 109 N LEU A 9 0.033 0.193 -3.023 1.00 0.00 N ATOM 110 CA LEU A 9 0.400 1.609 -2.791 1.00 0.00 C ATOM 111 C LEU A 9 1.248 1.584 -1.480 1.00 0.00 C ATOM 112 O LEU A 9 0.686 1.459 -0.386 1.00 0.00 O ATOM 113 CB LEU A 9 -0.911 2.427 -2.676 1.00 0.00 C ATOM 114 CG LEU A 9 -0.768 3.958 -2.454 1.00 0.00 C ATOM 115 CD1 LEU A 9 -0.113 4.684 -3.647 1.00 0.00 C ATOM 116 CD2 LEU A 9 -2.141 4.587 -2.151 1.00 0.00 C ATOM 0 H LEU A 9 -0.220 -0.293 -2.162 1.00 0.00 H new ATOM 0 HA LEU A 9 0.979 2.076 -3.587 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.490 2.269 -3.586 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.495 2.018 -1.851 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.104 4.084 -1.599 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.042 5.750 -3.430 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.886 4.280 -3.815 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.719 4.536 -4.541 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.024 5.660 -1.998 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.815 4.412 -2.990 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.557 4.135 -1.251 1.00 0.00 H new ATOM 128 N ILE A 10 2.588 1.677 -1.604 1.00 0.00 N ATOM 129 CA ILE A 10 3.578 1.628 -0.468 1.00 0.00 C ATOM 130 C ILE A 10 3.189 2.223 0.933 1.00 0.00 C ATOM 131 O ILE A 10 2.530 3.262 1.029 1.00 0.00 O ATOM 132 CB ILE A 10 5.000 2.122 -0.945 1.00 0.00 C ATOM 133 CG1 ILE A 10 5.083 3.439 -1.780 1.00 0.00 C ATOM 134 CG2 ILE A 10 5.751 1.005 -1.713 1.00 0.00 C ATOM 135 CD1 ILE A 10 4.450 4.690 -1.155 1.00 0.00 C ATOM 0 H ILE A 10 3.039 1.791 -2.512 1.00 0.00 H new ATOM 0 HA ILE A 10 3.584 0.565 -0.228 1.00 0.00 H new ATOM 0 HB ILE A 10 5.473 2.370 0.005 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.134 3.651 -1.978 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.607 3.262 -2.744 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.727 1.374 -2.029 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.883 0.141 -1.062 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.172 0.713 -2.589 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.573 5.536 -1.831 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.388 4.514 -0.984 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.939 4.909 -0.206 1.00 0.00 H new ATOM 147 N CYS A 11 3.636 1.537 2.010 1.00 0.00 N ATOM 148 CA CYS A 11 3.354 1.930 3.415 1.00 0.00 C ATOM 149 C CYS A 11 4.411 2.946 3.957 1.00 0.00 C ATOM 150 O CYS A 11 5.345 2.583 4.681 1.00 0.00 O ATOM 151 CB CYS A 11 3.230 0.651 4.300 1.00 0.00 C ATOM 152 SG CYS A 11 2.671 -0.852 3.448 1.00 0.00 S ATOM 0 H CYS A 11 4.204 0.693 1.932 1.00 0.00 H new ATOM 0 HA CYS A 11 2.400 2.456 3.453 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.201 0.449 4.751 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.538 0.862 5.115 1.00 0.00 H new ATOM 157 N THR A 12 4.240 4.230 3.595 1.00 0.00 N ATOM 158 CA THR A 12 5.136 5.338 4.011 1.00 0.00 C ATOM 159 C THR A 12 4.315 6.323 4.889 1.00 0.00 C ATOM 160 O THR A 12 3.523 7.121 4.373 1.00 0.00 O ATOM 161 CB THR A 12 5.811 6.055 2.805 1.00 0.00 C ATOM 162 OG1 THR A 12 4.830 6.560 1.905 1.00 0.00 O ATOM 163 CG2 THR A 12 6.814 5.189 2.021 1.00 0.00 C ATOM 0 H THR A 12 3.470 4.537 3.000 1.00 0.00 H new ATOM 0 HA THR A 12 5.962 4.926 4.591 1.00 0.00 H new ATOM 0 HB THR A 12 6.384 6.868 3.251 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.070 6.913 2.414 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.233 5.771 1.200 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.616 4.869 2.686 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.303 4.313 1.621 1.00 0.00 H new ATOM 171 N THR A 13 4.509 6.251 6.216 1.00 0.00 N ATOM 172 CA THR A 13 3.802 7.111 7.198 1.00 0.00 C ATOM 173 C THR A 13 4.840 7.503 8.289 1.00 0.00 C ATOM 174 O THR A 13 5.175 6.704 9.171 1.00 0.00 O ATOM 175 CB THR A 13 2.545 6.413 7.800 1.00 0.00 C ATOM 176 OG1 THR A 13 2.824 5.071 8.193 1.00 0.00 O ATOM 177 CG2 THR A 13 1.323 6.387 6.868 1.00 0.00 C ATOM 0 H THR A 13 5.161 5.595 6.646 1.00 0.00 H new ATOM 0 HA THR A 13 3.414 8.004 6.708 1.00 0.00 H new ATOM 0 HB THR A 13 2.295 7.028 8.664 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.691 5.037 8.648 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.495 5.883 7.367 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.031 7.408 6.622 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.575 5.851 5.953 1.00 0.00 H new ATOM 185 N ALA A 14 5.349 8.744 8.202 1.00 0.00 N ATOM 186 CA ALA A 14 6.350 9.285 9.155 1.00 0.00 C ATOM 187 C ALA A 14 6.018 10.763 9.446 1.00 0.00 C ATOM 188 O ALA A 14 6.116 11.670 8.618 1.00 0.00 O ATOM 189 CB ALA A 14 7.771 9.120 8.581 1.00 0.00 C ATOM 190 OXT ALA A 14 5.594 10.955 10.736 1.00 0.00 O ATOM 0 H ALA A 14 5.082 9.405 7.472 1.00 0.00 H new ATOM 0 HA ALA A 14 6.313 8.732 10.094 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.498 9.520 9.288 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.974 8.063 8.411 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.847 9.660 7.637 1.00 0.00 H new TER 197 ALA A 14