USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 hydrogens (0 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 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 163:sc= -0.413 (180deg=-0.561) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.925 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -15:sc= 0.844 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.991 14.644 4.547 1.00 0.00 N ATOM 2 CA GLY A 1 5.260 13.182 4.445 1.00 0.00 C ATOM 3 C GLY A 1 3.941 12.413 4.533 1.00 0.00 C ATOM 4 O GLY A 1 3.907 11.260 4.917 1.00 0.00 O ATOM 0 H2 GLY A 1 5.874 15.144 4.776 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.761 12.959 3.503 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.930 12.868 5.245 1.00 0.00 H new ATOM 8 N ARG A 2 2.852 13.041 4.181 1.00 0.00 N ATOM 9 CA ARG A 2 1.535 12.344 4.245 1.00 0.00 C ATOM 10 C ARG A 2 0.999 12.097 2.833 1.00 0.00 C ATOM 11 O ARG A 2 0.971 12.984 2.004 1.00 0.00 O ATOM 12 CB ARG A 2 0.618 13.300 5.008 1.00 0.00 C ATOM 13 CG ARG A 2 -0.694 12.588 5.344 1.00 0.00 C ATOM 14 CD ARG A 2 -1.620 13.551 6.090 1.00 0.00 C ATOM 15 NE ARG A 2 -2.816 12.736 6.442 1.00 0.00 N ATOM 16 CZ ARG A 2 -3.992 13.296 6.509 1.00 0.00 C ATOM 17 NH1 ARG A 2 -4.595 13.412 7.660 1.00 0.00 N ATOM 18 NH2 ARG A 2 -4.566 13.740 5.423 1.00 0.00 N ATOM 0 H ARG A 2 2.817 14.006 3.852 1.00 0.00 H new ATOM 0 HA ARG A 2 1.605 11.371 4.732 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.106 13.637 5.923 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.419 14.188 4.407 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.175 12.238 4.430 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.496 11.708 5.957 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.138 13.951 6.982 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.892 14.402 5.465 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.715 11.739 6.631 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.147 13.065 8.508 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.515 13.850 7.712 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.095 13.649 4.523 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.486 14.178 5.475 1.00 0.00 H new ATOM 32 N CYS A 3 0.571 10.895 2.553 1.00 0.00 N ATOM 33 CA CYS A 3 0.036 10.593 1.194 1.00 0.00 C ATOM 34 C CYS A 3 -1.340 9.930 1.303 1.00 0.00 C ATOM 35 O CYS A 3 -1.658 9.297 2.289 1.00 0.00 O ATOM 36 CB CYS A 3 1.048 9.628 0.576 1.00 0.00 C ATOM 37 SG CYS A 3 2.630 10.478 0.348 1.00 0.00 S ATOM 0 H CYS A 3 0.569 10.111 3.205 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.091 11.492 0.591 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.179 8.759 1.221 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.679 9.261 -0.382 1.00 0.00 H new ATOM 42 N THR A 4 -2.157 10.071 0.295 1.00 0.00 N ATOM 43 CA THR A 4 -3.512 9.448 0.341 1.00 0.00 C ATOM 44 C THR A 4 -3.514 8.129 -0.435 1.00 0.00 C ATOM 45 O THR A 4 -2.566 7.799 -1.120 1.00 0.00 O ATOM 46 CB THR A 4 -4.439 10.465 -0.327 1.00 0.00 C ATOM 47 OG1 THR A 4 -4.229 10.444 -1.731 1.00 0.00 O ATOM 48 CG2 THR A 4 -4.139 11.864 0.215 1.00 0.00 C ATOM 0 H THR A 4 -1.946 10.590 -0.558 1.00 0.00 H new ATOM 0 HA THR A 4 -3.826 9.218 1.359 1.00 0.00 H new ATOM 0 HB THR A 4 -5.476 10.209 -0.111 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.824 11.094 -2.160 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.800 12.588 -0.261 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.301 11.879 1.293 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.102 12.123 0.000 1.00 0.00 H new ATOM 56 N LYS A 5 -4.572 7.371 -0.332 1.00 0.00 N ATOM 57 CA LYS A 5 -4.634 6.073 -1.065 1.00 0.00 C ATOM 58 C LYS A 5 -4.400 6.299 -2.561 1.00 0.00 C ATOM 59 O LYS A 5 -4.983 7.227 -3.098 1.00 0.00 O ATOM 60 CB LYS A 5 -6.046 5.544 -0.816 1.00 0.00 C ATOM 61 CG LYS A 5 -6.149 4.105 -1.323 1.00 0.00 C ATOM 62 CD LYS A 5 -7.581 3.600 -1.139 1.00 0.00 C ATOM 63 CE LYS A 5 -7.629 2.094 -1.406 1.00 0.00 C ATOM 64 NZ LYS A 5 -7.923 1.973 -2.862 1.00 0.00 N ATOM 65 OXT LYS A 5 -3.643 5.541 -3.144 1.00 0.00 O ATOM 0 H LYS A 5 -5.395 7.594 0.227 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.871 5.371 -0.727 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.278 5.583 0.248 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.776 6.173 -1.325 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.868 4.058 -2.375 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.454 3.466 -0.779 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.925 3.812 -0.127 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.253 4.123 -1.820 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.682 1.617 -1.153 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -8.400 1.610 -0.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.972 0.968 -3.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.833 2.430 -3.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.169 2.437 -3.408 1.00 0.00 H new ATOM 79 N SER A 6 -10.487 5.733 -8.725 1.00 0.00 N ATOM 80 CA SER A 6 -10.382 7.069 -8.071 1.00 0.00 C ATOM 81 C SER A 6 -9.150 7.817 -8.589 1.00 0.00 C ATOM 82 O SER A 6 -8.324 7.262 -9.287 1.00 0.00 O ATOM 83 CB SER A 6 -10.239 6.769 -6.579 1.00 0.00 C ATOM 84 OG SER A 6 -9.629 5.499 -6.408 1.00 0.00 O ATOM 0 HA SER A 6 -11.246 7.700 -8.279 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.638 7.541 -6.098 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.218 6.782 -6.099 1.00 0.00 H new ATOM 0 HG SER A 6 -9.655 5.007 -7.255 1.00 0.00 H new ATOM 92 N ILE A 7 -9.020 9.071 -8.253 1.00 0.00 N ATOM 93 CA ILE A 7 -7.842 9.852 -8.727 1.00 0.00 C ATOM 94 C ILE A 7 -6.554 9.293 -8.110 1.00 0.00 C ATOM 95 O ILE A 7 -6.601 8.566 -7.139 1.00 0.00 O ATOM 96 CB ILE A 7 -8.092 11.280 -8.244 1.00 0.00 C ATOM 97 CG1 ILE A 7 -8.462 11.259 -6.759 1.00 0.00 C ATOM 98 CG2 ILE A 7 -9.240 11.896 -9.046 1.00 0.00 C ATOM 99 CD1 ILE A 7 -7.440 12.077 -5.967 1.00 0.00 C ATOM 0 H ILE A 7 -9.678 9.589 -7.671 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.723 9.804 -9.809 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.189 11.874 -8.386 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.462 11.670 -6.616 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.484 10.232 -6.393 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.419 12.915 -8.702 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.978 11.911 -10.104 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.143 11.302 -8.905 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -7.703 12.062 -4.909 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.448 11.646 -6.100 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -7.440 13.106 -6.327 1.00 0.00 H new ATOM 111 N PRO A 8 -5.437 9.653 -8.697 1.00 0.00 N ATOM 112 CA PRO A 8 -4.126 9.179 -8.196 1.00 0.00 C ATOM 113 C PRO A 8 -3.890 9.667 -6.760 1.00 0.00 C ATOM 114 O PRO A 8 -4.425 10.681 -6.358 1.00 0.00 O ATOM 115 CB PRO A 8 -3.138 9.831 -9.168 1.00 0.00 C ATOM 116 CG PRO A 8 -3.930 10.660 -10.198 1.00 0.00 C ATOM 117 CD PRO A 8 -5.427 10.543 -9.883 1.00 0.00 C ATOM 0 HA PRO A 8 -4.038 8.093 -8.158 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.440 10.469 -8.626 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.546 9.068 -9.673 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.618 11.704 -10.163 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.728 10.301 -11.207 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.873 11.514 -9.666 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.985 10.115 -10.716 1.00 0.00 H new ATOM 125 N PRO A 9 -3.092 8.926 -6.029 1.00 0.00 N ATOM 126 CA PRO A 9 -2.786 9.291 -4.627 1.00 0.00 C ATOM 127 C PRO A 9 -2.088 10.653 -4.566 1.00 0.00 C ATOM 128 O PRO A 9 -1.411 11.057 -5.491 1.00 0.00 O ATOM 129 CB PRO A 9 -1.841 8.169 -4.185 1.00 0.00 C ATOM 130 CG PRO A 9 -1.643 7.196 -5.364 1.00 0.00 C ATOM 131 CD PRO A 9 -2.460 7.695 -6.562 1.00 0.00 C ATOM 0 HA PRO A 9 -3.670 9.382 -3.996 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.883 8.584 -3.872 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.256 7.642 -3.326 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.587 7.133 -5.628 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.962 6.192 -5.082 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.828 7.904 -7.425 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.202 6.963 -6.880 1.00 0.00 H new ATOM 139 N ILE A 10 -2.249 11.365 -3.484 1.00 0.00 N ATOM 140 CA ILE A 10 -1.596 12.700 -3.366 1.00 0.00 C ATOM 141 C ILE A 10 -0.684 12.737 -2.136 1.00 0.00 C ATOM 142 O ILE A 10 -1.047 12.283 -1.069 1.00 0.00 O ATOM 143 CB ILE A 10 -2.748 13.693 -3.209 1.00 0.00 C ATOM 144 CG1 ILE A 10 -3.687 13.577 -4.412 1.00 0.00 C ATOM 145 CG2 ILE A 10 -2.189 15.115 -3.133 1.00 0.00 C ATOM 146 CD1 ILE A 10 -4.940 14.419 -4.162 1.00 0.00 C ATOM 0 H ILE A 10 -2.804 11.080 -2.677 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.973 12.932 -4.230 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.299 13.470 -2.295 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.181 13.917 -5.316 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.962 12.535 -4.573 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.010 15.823 -3.021 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.519 15.197 -2.277 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.639 15.339 -4.047 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.610 14.337 -5.018 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.448 14.058 -3.268 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.656 15.462 -4.022 1.00 0.00 H new ATOM 158 N CYS A 11 0.497 13.274 -2.277 1.00 0.00 N ATOM 159 CA CYS A 11 1.429 13.341 -1.116 1.00 0.00 C ATOM 160 C CYS A 11 1.619 14.793 -0.672 1.00 0.00 C ATOM 161 O CYS A 11 1.483 15.714 -1.452 1.00 0.00 O ATOM 162 CB CYS A 11 2.746 12.761 -1.633 1.00 0.00 C ATOM 163 SG CYS A 11 2.659 10.953 -1.614 1.00 0.00 S ATOM 0 H CYS A 11 0.857 13.669 -3.146 1.00 0.00 H new ATOM 0 HA CYS A 11 1.053 12.793 -0.252 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.939 13.116 -2.645 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.574 13.102 -1.012 1.00 0.00 H new ATOM 168 N PHE A 12 1.931 15.005 0.578 1.00 0.00 N ATOM 169 CA PHE A 12 2.129 16.399 1.070 1.00 0.00 C ATOM 170 C PHE A 12 3.550 16.570 1.623 1.00 0.00 C ATOM 171 O PHE A 12 4.225 15.598 1.898 1.00 0.00 O ATOM 172 CB PHE A 12 1.095 16.575 2.182 1.00 0.00 C ATOM 173 CG PHE A 12 -0.248 16.904 1.575 1.00 0.00 C ATOM 174 CD1 PHE A 12 -1.114 15.872 1.194 1.00 0.00 C ATOM 175 CD2 PHE A 12 -0.626 18.238 1.391 1.00 0.00 C ATOM 176 CE1 PHE A 12 -2.359 16.176 0.631 1.00 0.00 C ATOM 177 CE2 PHE A 12 -1.871 18.543 0.828 1.00 0.00 C ATOM 178 CZ PHE A 12 -2.737 17.511 0.447 1.00 0.00 C ATOM 0 H PHE A 12 2.057 14.275 1.279 1.00 0.00 H new ATOM 0 HA PHE A 12 2.007 17.138 0.278 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.024 15.663 2.775 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.405 17.372 2.858 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.822 14.842 1.334 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.043 19.034 1.684 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.028 15.380 0.339 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.163 19.573 0.688 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.697 17.745 0.011 1.00 0.00 H new ATOM 188 N PRO A 13 3.960 17.807 1.769 1.00 0.00 N ATOM 189 CA PRO A 13 5.313 18.103 2.294 1.00 0.00 C ATOM 190 C PRO A 13 5.473 17.552 3.714 1.00 0.00 C ATOM 191 O PRO A 13 6.570 17.418 4.219 1.00 0.00 O ATOM 192 CB PRO A 13 5.347 19.635 2.291 1.00 0.00 C ATOM 193 CG PRO A 13 3.999 20.160 1.759 1.00 0.00 C ATOM 194 CD PRO A 13 3.101 18.964 1.421 1.00 0.00 C ATOM 0 HA PRO A 13 6.117 17.653 1.711 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.527 20.011 3.298 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.165 19.993 1.666 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.519 20.793 2.506 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.157 20.776 0.873 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.178 18.973 2.001 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.816 18.955 0.369 1.00 0.00 H new ATOM 202 N ASP A 14 4.385 17.231 4.362 1.00 0.00 N ATOM 203 CA ASP A 14 4.476 16.690 5.748 1.00 0.00 C ATOM 204 C ASP A 14 4.745 15.182 5.709 1.00 0.00 C ATOM 205 O ASP A 14 4.730 14.514 6.724 1.00 0.00 O ATOM 206 CB ASP A 14 3.111 16.975 6.374 1.00 0.00 C ATOM 207 CG ASP A 14 2.023 16.252 5.579 1.00 0.00 C ATOM 208 OD1 ASP A 14 2.372 15.447 4.732 1.00 0.00 O ATOM 209 OD2 ASP A 14 0.859 16.517 5.829 1.00 0.00 O ATOM 0 H ASP A 14 3.439 17.320 3.992 1.00 0.00 H new ATOM 0 HA ASP A 14 5.288 17.143 6.317 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.099 16.643 7.412 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.919 18.048 6.380 1.00 0.00 H new