USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 105 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 Set 1.1: A 4 THR OG1 : rot 119:sc= 0.665 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.149 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.102 (180deg=-0.102) USER MOD Single : A 5 LYS NZ :NH3+ -168:sc= -0.0103 (180deg=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.458 1.081 8.165 1.00 0.00 N ATOM 2 CA GLY A 1 11.128 2.326 8.516 1.00 0.00 C ATOM 3 C GLY A 1 12.059 2.847 7.429 1.00 0.00 C ATOM 4 O GLY A 1 12.101 4.052 7.173 1.00 0.00 O ATOM 0 H2 GLY A 1 9.842 0.785 8.949 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.376 3.085 8.732 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.701 2.175 9.431 1.00 0.00 H new ATOM 8 N ARG A 2 12.819 1.942 6.806 1.00 0.00 N ATOM 9 CA ARG A 2 13.776 2.310 5.754 1.00 0.00 C ATOM 10 C ARG A 2 13.123 3.147 4.652 1.00 0.00 C ATOM 11 O ARG A 2 12.108 2.754 4.084 1.00 0.00 O ATOM 12 CB ARG A 2 14.392 1.052 5.135 1.00 0.00 C ATOM 13 CG ARG A 2 15.157 0.188 6.126 1.00 0.00 C ATOM 14 CD ARG A 2 15.665 -1.089 5.474 1.00 0.00 C ATOM 15 NE ARG A 2 16.633 -0.823 4.407 1.00 0.00 N ATOM 16 CZ ARG A 2 17.216 -1.773 3.672 1.00 0.00 C ATOM 17 NH1 ARG A 2 16.935 -3.058 3.881 1.00 0.00 N ATOM 18 NH2 ARG A 2 18.085 -1.438 2.725 1.00 0.00 N ATOM 0 H ARG A 2 12.791 0.943 7.012 1.00 0.00 H new ATOM 0 HA ARG A 2 14.553 2.913 6.223 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.599 0.455 4.684 1.00 0.00 H new ATOM 0 HB3 ARG A 2 15.065 1.347 4.330 1.00 0.00 H new ATOM 0 HG2 ARG A 2 15.998 0.752 6.529 1.00 0.00 H new ATOM 0 HG3 ARG A 2 14.510 -0.063 6.967 1.00 0.00 H new ATOM 0 HD2 ARG A 2 16.128 -1.722 6.232 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.822 -1.646 5.066 1.00 0.00 H new ATOM 0 HE ARG A 2 16.877 0.148 4.214 1.00 0.00 H new ATOM 0 HH11 ARG A 2 16.270 -3.323 4.607 1.00 0.00 H new ATOM 0 HH12 ARG A 2 17.385 -3.777 3.315 1.00 0.00 H new ATOM 0 HH21 ARG A 2 18.306 -0.456 2.560 1.00 0.00 H new ATOM 0 HH22 ARG A 2 18.531 -2.163 2.163 1.00 0.00 H new ATOM 32 N CYS A 3 13.731 4.296 4.347 1.00 0.00 N ATOM 33 CA CYS A 3 13.228 5.191 3.301 1.00 0.00 C ATOM 34 C CYS A 3 14.179 5.198 2.101 1.00 0.00 C ATOM 35 O CYS A 3 15.398 5.126 2.272 1.00 0.00 O ATOM 36 CB CYS A 3 13.065 6.614 3.846 1.00 0.00 C ATOM 37 SG CYS A 3 11.979 6.742 5.307 1.00 0.00 S ATOM 0 H CYS A 3 14.576 4.630 4.811 1.00 0.00 H new ATOM 0 HA CYS A 3 12.254 4.825 2.977 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.049 7.006 4.104 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.666 7.249 3.055 1.00 0.00 H new ATOM 42 N THR A 4 13.622 5.282 0.888 1.00 0.00 N ATOM 43 CA THR A 4 14.438 5.293 -0.332 1.00 0.00 C ATOM 44 C THR A 4 15.352 6.519 -0.384 1.00 0.00 C ATOM 45 O THR A 4 15.028 7.571 0.171 1.00 0.00 O ATOM 46 CB THR A 4 13.578 5.269 -1.616 1.00 0.00 C ATOM 47 OG1 THR A 4 12.805 6.468 -1.716 1.00 0.00 O ATOM 48 CG2 THR A 4 12.653 4.060 -1.640 1.00 0.00 C ATOM 0 H THR A 4 12.617 5.343 0.725 1.00 0.00 H new ATOM 0 HA THR A 4 15.039 4.385 -0.293 1.00 0.00 H new ATOM 0 HB THR A 4 14.255 5.201 -2.468 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.057 6.953 -2.529 1.00 0.00 H new ATOM 0 HG21 THR A 4 12.062 4.072 -2.556 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.247 3.147 -1.604 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.987 4.094 -0.778 1.00 0.00 H new ATOM 56 N LYS A 5 16.488 6.374 -1.069 1.00 0.00 N ATOM 57 CA LYS A 5 17.453 7.466 -1.217 1.00 0.00 C ATOM 58 C LYS A 5 17.116 8.327 -2.440 1.00 0.00 C ATOM 59 O LYS A 5 17.999 8.712 -3.210 1.00 0.00 O ATOM 60 CB LYS A 5 18.880 6.911 -1.326 1.00 0.00 C ATOM 61 CG LYS A 5 19.088 5.964 -2.502 1.00 0.00 C ATOM 62 CD LYS A 5 20.527 5.471 -2.581 1.00 0.00 C ATOM 63 CE LYS A 5 21.507 6.615 -2.807 1.00 0.00 C ATOM 64 NZ LYS A 5 21.242 7.339 -4.083 1.00 0.00 N ATOM 0 H LYS A 5 16.763 5.508 -1.532 1.00 0.00 H new ATOM 0 HA LYS A 5 17.394 8.096 -0.330 1.00 0.00 H new ATOM 0 HB2 LYS A 5 19.577 7.744 -1.416 1.00 0.00 H new ATOM 0 HB3 LYS A 5 19.127 6.387 -0.403 1.00 0.00 H new ATOM 0 HG2 LYS A 5 18.416 5.111 -2.406 1.00 0.00 H new ATOM 0 HG3 LYS A 5 18.826 6.473 -3.430 1.00 0.00 H new ATOM 0 HD2 LYS A 5 20.784 4.950 -1.659 1.00 0.00 H new ATOM 0 HD3 LYS A 5 20.619 4.748 -3.392 1.00 0.00 H new ATOM 0 HE2 LYS A 5 21.444 7.315 -1.974 1.00 0.00 H new ATOM 0 HE3 LYS A 5 22.524 6.223 -2.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 22.042 7.968 -4.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 21.126 6.651 -4.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 20.373 7.903 -3.988 1.00 0.00 H new ATOM 78 N SER A 6 15.827 8.620 -2.608 1.00 0.00 N ATOM 79 CA SER A 6 15.346 9.425 -3.730 1.00 0.00 C ATOM 80 C SER A 6 14.188 10.314 -3.299 1.00 0.00 C ATOM 81 O SER A 6 13.455 9.970 -2.380 1.00 0.00 O ATOM 82 CB SER A 6 14.890 8.524 -4.875 1.00 0.00 C ATOM 83 OG SER A 6 13.919 7.587 -4.436 1.00 0.00 O ATOM 0 H SER A 6 15.091 8.308 -1.974 1.00 0.00 H new ATOM 0 HA SER A 6 16.170 10.053 -4.069 1.00 0.00 H new ATOM 0 HB2 SER A 6 14.474 9.134 -5.677 1.00 0.00 H new ATOM 0 HB3 SER A 6 15.748 7.995 -5.289 1.00 0.00 H new ATOM 0 HG SER A 6 13.644 7.024 -5.189 1.00 0.00 H new ATOM 89 N ILE A 7 14.025 11.453 -3.968 1.00 0.00 N ATOM 90 CA ILE A 7 12.941 12.378 -3.643 1.00 0.00 C ATOM 91 C ILE A 7 11.849 12.340 -4.717 1.00 0.00 C ATOM 92 O ILE A 7 12.138 12.492 -5.905 1.00 0.00 O ATOM 93 CB ILE A 7 13.454 13.831 -3.483 1.00 0.00 C ATOM 94 CG1 ILE A 7 14.445 13.937 -2.315 1.00 0.00 C ATOM 95 CG2 ILE A 7 12.291 14.792 -3.274 1.00 0.00 C ATOM 96 CD1 ILE A 7 15.755 13.213 -2.549 1.00 0.00 C ATOM 0 H ILE A 7 14.626 11.757 -4.734 1.00 0.00 H new ATOM 0 HA ILE A 7 12.523 12.052 -2.690 1.00 0.00 H new ATOM 0 HB ILE A 7 13.973 14.106 -4.401 1.00 0.00 H new ATOM 0 HG12 ILE A 7 14.653 14.990 -2.123 1.00 0.00 H new ATOM 0 HG13 ILE A 7 13.976 13.536 -1.417 1.00 0.00 H new ATOM 0 HG21 ILE A 7 12.673 15.807 -3.164 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.623 14.747 -4.134 1.00 0.00 H new ATOM 0 HG23 ILE A 7 11.744 14.511 -2.374 1.00 0.00 H new ATOM 0 HD11 ILE A 7 16.399 13.336 -1.678 1.00 0.00 H new ATOM 0 HD12 ILE A 7 15.561 12.153 -2.710 1.00 0.00 H new ATOM 0 HD13 ILE A 7 16.249 13.629 -3.427 1.00 0.00 H new ATOM 108 N PRO A 8 10.573 12.144 -4.314 1.00 0.00 N ATOM 109 CA PRO A 8 10.184 11.959 -2.907 1.00 0.00 C ATOM 110 C PRO A 8 10.577 10.581 -2.369 1.00 0.00 C ATOM 111 O PRO A 8 10.380 9.567 -3.042 1.00 0.00 O ATOM 112 CB PRO A 8 8.662 12.106 -2.942 1.00 0.00 C ATOM 113 CG PRO A 8 8.274 11.674 -4.313 1.00 0.00 C ATOM 114 CD PRO A 8 9.406 12.082 -5.218 1.00 0.00 C ATOM 0 HA PRO A 8 10.681 12.671 -2.248 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.186 11.486 -2.182 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.359 13.135 -2.750 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.114 10.596 -4.351 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.341 12.146 -4.620 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.558 11.359 -6.019 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.214 13.045 -5.690 1.00 0.00 H new ATOM 122 N PRO A 9 11.153 10.526 -1.150 1.00 0.00 N ATOM 123 CA PRO A 9 11.586 9.266 -0.530 1.00 0.00 C ATOM 124 C PRO A 9 10.419 8.354 -0.162 1.00 0.00 C ATOM 125 O PRO A 9 9.492 8.765 0.538 1.00 0.00 O ATOM 126 CB PRO A 9 12.329 9.714 0.739 1.00 0.00 C ATOM 127 CG PRO A 9 12.566 11.177 0.568 1.00 0.00 C ATOM 128 CD PRO A 9 11.441 11.680 -0.286 1.00 0.00 C ATOM 0 HA PRO A 9 12.198 8.680 -1.215 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.736 9.514 1.632 1.00 0.00 H new ATOM 0 HB3 PRO A 9 13.269 9.175 0.854 1.00 0.00 H new ATOM 0 HG2 PRO A 9 12.581 11.685 1.532 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.530 11.364 0.094 1.00 0.00 H new ATOM 0 HD2 PRO A 9 10.575 11.965 0.311 1.00 0.00 H new ATOM 0 HD3 PRO A 9 11.732 12.557 -0.864 1.00 0.00 H new ATOM 136 N ILE A 10 10.487 7.107 -0.625 1.00 0.00 N ATOM 137 CA ILE A 10 9.457 6.118 -0.334 1.00 0.00 C ATOM 138 C ILE A 10 9.848 5.314 0.899 1.00 0.00 C ATOM 139 O ILE A 10 10.711 4.436 0.830 1.00 0.00 O ATOM 140 CB ILE A 10 9.242 5.153 -1.521 1.00 0.00 C ATOM 141 CG1 ILE A 10 8.922 5.932 -2.802 1.00 0.00 C ATOM 142 CG2 ILE A 10 8.131 4.158 -1.208 1.00 0.00 C ATOM 143 CD1 ILE A 10 7.700 6.818 -2.690 1.00 0.00 C ATOM 0 H ILE A 10 11.250 6.759 -1.206 1.00 0.00 H new ATOM 0 HA ILE A 10 8.525 6.654 -0.155 1.00 0.00 H new ATOM 0 HB ILE A 10 10.166 4.598 -1.681 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.782 6.547 -3.066 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.773 5.225 -3.618 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.994 3.487 -2.056 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.400 3.578 -0.325 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.203 4.697 -1.018 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.538 7.336 -3.635 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.828 6.207 -2.457 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.853 7.550 -1.897 1.00 0.00 H new ATOM 155 N CYS A 11 9.223 5.624 2.028 1.00 0.00 N ATOM 156 CA CYS A 11 9.525 4.929 3.273 1.00 0.00 C ATOM 157 C CYS A 11 8.771 3.609 3.376 1.00 0.00 C ATOM 158 O CYS A 11 7.573 3.532 3.096 1.00 0.00 O ATOM 159 CB CYS A 11 9.213 5.809 4.480 1.00 0.00 C ATOM 160 SG CYS A 11 10.192 7.345 4.552 1.00 0.00 S ATOM 0 H CYS A 11 8.508 6.347 2.107 1.00 0.00 H new ATOM 0 HA CYS A 11 10.592 4.709 3.268 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.154 6.066 4.465 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.389 5.235 5.390 1.00 0.00 H new ATOM 165 N PHE A 12 9.496 2.579 3.793 1.00 0.00 N ATOM 166 CA PHE A 12 8.940 1.241 3.961 1.00 0.00 C ATOM 167 C PHE A 12 8.223 1.124 5.301 1.00 0.00 C ATOM 168 O PHE A 12 8.503 1.883 6.231 1.00 0.00 O ATOM 169 CB PHE A 12 10.046 0.181 3.872 1.00 0.00 C ATOM 170 CG PHE A 12 10.633 0.005 2.494 1.00 0.00 C ATOM 171 CD1 PHE A 12 11.052 1.098 1.748 1.00 0.00 C ATOM 172 CD2 PHE A 12 10.768 -1.262 1.948 1.00 0.00 C ATOM 173 CE1 PHE A 12 11.590 0.929 0.487 1.00 0.00 C ATOM 174 CE2 PHE A 12 11.306 -1.436 0.688 1.00 0.00 C ATOM 175 CZ PHE A 12 11.718 -0.339 -0.044 1.00 0.00 C ATOM 0 H PHE A 12 10.487 2.647 4.025 1.00 0.00 H new ATOM 0 HA PHE A 12 8.222 1.071 3.159 1.00 0.00 H new ATOM 0 HB2 PHE A 12 10.846 0.449 4.562 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.643 -0.775 4.207 1.00 0.00 H new ATOM 0 HD1 PHE A 12 10.956 2.092 2.158 1.00 0.00 H new ATOM 0 HD2 PHE A 12 10.448 -2.124 2.515 1.00 0.00 H new ATOM 0 HE1 PHE A 12 11.910 1.788 -0.083 1.00 0.00 H new ATOM 0 HE2 PHE A 12 11.405 -2.429 0.275 1.00 0.00 H new ATOM 0 HZ PHE A 12 12.139 -0.473 -1.029 1.00 0.00 H new ATOM 185 N PRO A 13 7.292 0.162 5.421 1.00 0.00 N ATOM 186 CA PRO A 13 6.540 -0.063 6.662 1.00 0.00 C ATOM 187 C PRO A 13 7.460 -0.341 7.850 1.00 0.00 C ATOM 188 O PRO A 13 7.107 -0.061 8.997 1.00 0.00 O ATOM 189 CB PRO A 13 5.671 -1.285 6.344 1.00 0.00 C ATOM 190 CG PRO A 13 5.591 -1.318 4.856 1.00 0.00 C ATOM 191 CD PRO A 13 6.907 -0.792 4.367 1.00 0.00 C ATOM 0 HA PRO A 13 5.960 0.813 6.954 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.115 -2.200 6.737 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.681 -1.194 6.792 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.416 -2.332 4.496 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.766 -0.705 4.495 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.643 -1.588 4.254 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.812 -0.305 3.396 1.00 0.00 H new ATOM 199 N ASP A 14 8.646 -0.881 7.563 1.00 0.00 N ATOM 200 CA ASP A 14 9.628 -1.185 8.598 1.00 0.00 C ATOM 201 C ASP A 14 10.361 0.082 9.054 1.00 0.00 C ATOM 202 O ASP A 14 10.823 0.156 10.194 1.00 0.00 O ATOM 203 CB ASP A 14 10.629 -2.238 8.096 1.00 0.00 C ATOM 204 CG ASP A 14 11.309 -1.846 6.793 1.00 0.00 C ATOM 205 OD1 ASP A 14 12.104 -0.883 6.798 1.00 0.00 O ATOM 206 OD2 ASP A 14 11.041 -2.502 5.764 1.00 0.00 O ATOM 0 H ASP A 14 8.948 -1.116 6.618 1.00 0.00 H new ATOM 0 HA ASP A 14 9.097 -1.592 9.458 1.00 0.00 H new ATOM 0 HB2 ASP A 14 11.389 -2.401 8.860 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.110 -3.186 7.956 1.00 0.00 H new