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 114:sc= 1.72 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.642 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0706 (180deg=-0.0706) USER MOD Single : A 5 LYS NZ :NH3+ 169:sc= -0.0184 (180deg=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.296 0.838 8.225 1.00 0.00 N ATOM 2 CA GLY A 1 11.054 2.013 8.639 1.00 0.00 C ATOM 3 C GLY A 1 11.970 2.563 7.554 1.00 0.00 C ATOM 4 O GLY A 1 12.132 3.778 7.434 1.00 0.00 O ATOM 0 H2 GLY A 1 9.695 0.518 9.011 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.358 2.794 8.945 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.653 1.759 9.514 1.00 0.00 H new ATOM 8 N ARG A 2 12.581 1.663 6.776 1.00 0.00 N ATOM 9 CA ARG A 2 13.506 2.043 5.699 1.00 0.00 C ATOM 10 C ARG A 2 12.921 3.117 4.778 1.00 0.00 C ATOM 11 O ARG A 2 11.707 3.295 4.704 1.00 0.00 O ATOM 12 CB ARG A 2 13.881 0.813 4.867 1.00 0.00 C ATOM 13 CG ARG A 2 14.643 -0.249 5.646 1.00 0.00 C ATOM 14 CD ARG A 2 14.882 -1.494 4.803 1.00 0.00 C ATOM 15 NE ARG A 2 13.630 -2.130 4.387 1.00 0.00 N ATOM 16 CZ ARG A 2 13.563 -3.224 3.624 1.00 0.00 C ATOM 17 NH1 ARG A 2 14.674 -3.809 3.183 1.00 0.00 N ATOM 18 NH2 ARG A 2 12.380 -3.734 3.300 1.00 0.00 N ATOM 0 H ARG A 2 12.450 0.656 6.873 1.00 0.00 H new ATOM 0 HA ARG A 2 14.393 2.460 6.176 1.00 0.00 H new ATOM 0 HB2 ARG A 2 12.972 0.370 4.462 1.00 0.00 H new ATOM 0 HB3 ARG A 2 14.486 1.131 4.018 1.00 0.00 H new ATOM 0 HG2 ARG A 2 15.599 0.157 5.977 1.00 0.00 H new ATOM 0 HG3 ARG A 2 14.083 -0.517 6.542 1.00 0.00 H new ATOM 0 HD2 ARG A 2 15.462 -1.227 3.920 1.00 0.00 H new ATOM 0 HD3 ARG A 2 15.478 -2.207 5.372 1.00 0.00 H new ATOM 0 HE ARG A 2 12.754 -1.711 4.700 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.586 -3.422 3.427 1.00 0.00 H new ATOM 0 HH12 ARG A 2 14.614 -4.644 2.601 1.00 0.00 H new ATOM 0 HH21 ARG A 2 11.525 -3.290 3.634 1.00 0.00 H new ATOM 0 HH22 ARG A 2 12.327 -4.570 2.717 1.00 0.00 H new ATOM 32 N CYS A 3 13.806 3.824 4.073 1.00 0.00 N ATOM 33 CA CYS A 3 13.400 4.879 3.142 1.00 0.00 C ATOM 34 C CYS A 3 14.358 4.938 1.951 1.00 0.00 C ATOM 35 O CYS A 3 15.575 4.832 2.121 1.00 0.00 O ATOM 36 CB CYS A 3 13.367 6.243 3.837 1.00 0.00 C ATOM 37 SG CYS A 3 12.241 6.342 5.268 1.00 0.00 S ATOM 0 H CYS A 3 14.815 3.684 4.130 1.00 0.00 H new ATOM 0 HA CYS A 3 12.397 4.641 2.788 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.375 6.492 4.168 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.075 7.000 3.109 1.00 0.00 H new ATOM 42 N THR A 4 13.806 5.109 0.748 1.00 0.00 N ATOM 43 CA THR A 4 14.620 5.182 -0.467 1.00 0.00 C ATOM 44 C THR A 4 15.381 6.504 -0.543 1.00 0.00 C ATOM 45 O THR A 4 14.943 7.515 0.010 1.00 0.00 O ATOM 46 CB THR A 4 13.771 5.015 -1.746 1.00 0.00 C ATOM 47 OG1 THR A 4 12.806 6.068 -1.840 1.00 0.00 O ATOM 48 CG2 THR A 4 13.062 3.668 -1.759 1.00 0.00 C ATOM 0 H THR A 4 12.802 5.199 0.589 1.00 0.00 H new ATOM 0 HA THR A 4 15.329 4.356 -0.411 1.00 0.00 H new ATOM 0 HB THR A 4 14.442 5.062 -2.604 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.012 6.632 -2.615 1.00 0.00 H new ATOM 0 HG21 THR A 4 12.471 3.577 -2.670 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.801 2.868 -1.724 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.405 3.594 -0.892 1.00 0.00 H new ATOM 56 N LYS A 5 16.524 6.492 -1.234 1.00 0.00 N ATOM 57 CA LYS A 5 17.349 7.695 -1.384 1.00 0.00 C ATOM 58 C LYS A 5 16.841 8.619 -2.505 1.00 0.00 C ATOM 59 O LYS A 5 17.618 9.377 -3.090 1.00 0.00 O ATOM 60 CB LYS A 5 18.819 7.309 -1.632 1.00 0.00 C ATOM 61 CG LYS A 5 19.034 6.282 -2.742 1.00 0.00 C ATOM 62 CD LYS A 5 18.569 6.793 -4.099 1.00 0.00 C ATOM 63 CE LYS A 5 18.817 5.771 -5.198 1.00 0.00 C ATOM 64 NZ LYS A 5 18.058 4.508 -4.971 1.00 0.00 N ATOM 0 H LYS A 5 16.899 5.665 -1.698 1.00 0.00 H new ATOM 0 HA LYS A 5 17.276 8.253 -0.451 1.00 0.00 H new ATOM 0 HB2 LYS A 5 19.380 8.211 -1.877 1.00 0.00 H new ATOM 0 HB3 LYS A 5 19.238 6.915 -0.706 1.00 0.00 H new ATOM 0 HG2 LYS A 5 20.092 6.025 -2.796 1.00 0.00 H new ATOM 0 HG3 LYS A 5 18.495 5.367 -2.497 1.00 0.00 H new ATOM 0 HD2 LYS A 5 17.506 7.029 -4.054 1.00 0.00 H new ATOM 0 HD3 LYS A 5 19.092 7.719 -4.338 1.00 0.00 H new ATOM 0 HE2 LYS A 5 18.532 6.197 -6.160 1.00 0.00 H new ATOM 0 HE3 LYS A 5 19.883 5.548 -5.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 18.105 3.916 -5.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 18.474 3.992 -4.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 17.065 4.733 -4.760 1.00 0.00 H new ATOM 78 N SER A 6 15.535 8.569 -2.787 1.00 0.00 N ATOM 79 CA SER A 6 14.933 9.410 -3.819 1.00 0.00 C ATOM 80 C SER A 6 14.120 10.540 -3.185 1.00 0.00 C ATOM 81 O SER A 6 14.110 10.696 -1.963 1.00 0.00 O ATOM 82 CB SER A 6 14.042 8.565 -4.736 1.00 0.00 C ATOM 83 OG SER A 6 12.980 7.967 -4.013 1.00 0.00 O ATOM 0 H SER A 6 14.876 7.952 -2.312 1.00 0.00 H new ATOM 0 HA SER A 6 15.732 9.852 -4.414 1.00 0.00 H new ATOM 0 HB2 SER A 6 13.637 9.191 -5.531 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.641 7.790 -5.215 1.00 0.00 H new ATOM 0 HG SER A 6 12.427 7.435 -4.623 1.00 0.00 H new ATOM 89 N ILE A 7 13.437 11.322 -4.022 1.00 0.00 N ATOM 90 CA ILE A 7 12.619 12.433 -3.539 1.00 0.00 C ATOM 91 C ILE A 7 11.383 12.625 -4.423 1.00 0.00 C ATOM 92 O ILE A 7 11.504 12.889 -5.620 1.00 0.00 O ATOM 93 CB ILE A 7 13.422 13.755 -3.500 1.00 0.00 C ATOM 94 CG1 ILE A 7 14.631 13.622 -2.567 1.00 0.00 C ATOM 95 CG2 ILE A 7 12.529 14.908 -3.056 1.00 0.00 C ATOM 96 CD1 ILE A 7 15.495 14.864 -2.507 1.00 0.00 C ATOM 0 H ILE A 7 13.434 11.206 -5.035 1.00 0.00 H new ATOM 0 HA ILE A 7 12.307 12.181 -2.526 1.00 0.00 H new ATOM 0 HB ILE A 7 13.785 13.967 -4.505 1.00 0.00 H new ATOM 0 HG12 ILE A 7 14.279 13.386 -1.563 1.00 0.00 H new ATOM 0 HG13 ILE A 7 15.242 12.781 -2.896 1.00 0.00 H new ATOM 0 HG21 ILE A 7 13.110 15.830 -3.034 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.701 15.017 -3.756 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.137 14.702 -2.060 1.00 0.00 H new ATOM 0 HD11 ILE A 7 16.330 14.694 -1.827 1.00 0.00 H new ATOM 0 HD12 ILE A 7 15.878 15.089 -3.502 1.00 0.00 H new ATOM 0 HD13 ILE A 7 14.900 15.704 -2.148 1.00 0.00 H new ATOM 108 N PRO A 8 10.172 12.501 -3.838 1.00 0.00 N ATOM 109 CA PRO A 8 9.992 12.185 -2.412 1.00 0.00 C ATOM 110 C PRO A 8 10.438 10.760 -2.071 1.00 0.00 C ATOM 111 O PRO A 8 10.162 9.824 -2.822 1.00 0.00 O ATOM 112 CB PRO A 8 8.484 12.341 -2.199 1.00 0.00 C ATOM 113 CG PRO A 8 7.884 12.118 -3.543 1.00 0.00 C ATOM 114 CD PRO A 8 8.880 12.652 -4.535 1.00 0.00 C ATOM 0 HA PRO A 8 10.594 12.831 -1.773 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.110 11.618 -1.474 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.239 13.332 -1.816 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.693 11.059 -3.714 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.928 12.633 -3.634 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.859 12.089 -5.468 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.678 13.693 -4.786 1.00 0.00 H new ATOM 122 N PRO A 9 11.138 10.580 -0.932 1.00 0.00 N ATOM 123 CA PRO A 9 11.626 9.262 -0.495 1.00 0.00 C ATOM 124 C PRO A 9 10.491 8.295 -0.164 1.00 0.00 C ATOM 125 O PRO A 9 9.541 8.656 0.535 1.00 0.00 O ATOM 126 CB PRO A 9 12.441 9.567 0.771 1.00 0.00 C ATOM 127 CG PRO A 9 12.677 11.040 0.752 1.00 0.00 C ATOM 128 CD PRO A 9 11.514 11.640 0.017 1.00 0.00 C ATOM 0 HA PRO A 9 12.202 8.774 -1.282 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.898 9.269 1.668 1.00 0.00 H new ATOM 0 HB3 PRO A 9 13.383 9.019 0.772 1.00 0.00 H new ATOM 0 HG2 PRO A 9 12.744 11.437 1.765 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.617 11.277 0.254 1.00 0.00 H new ATOM 0 HD2 PRO A 9 10.694 11.887 0.692 1.00 0.00 H new ATOM 0 HD3 PRO A 9 11.793 12.561 -0.496 1.00 0.00 H new ATOM 136 N ILE A 10 10.603 7.060 -0.656 1.00 0.00 N ATOM 137 CA ILE A 10 9.596 6.037 -0.397 1.00 0.00 C ATOM 138 C ILE A 10 10.012 5.190 0.800 1.00 0.00 C ATOM 139 O ILE A 10 10.901 4.342 0.695 1.00 0.00 O ATOM 140 CB ILE A 10 9.371 5.110 -1.617 1.00 0.00 C ATOM 141 CG1 ILE A 10 8.911 5.909 -2.843 1.00 0.00 C ATOM 142 CG2 ILE A 10 8.353 4.027 -1.283 1.00 0.00 C ATOM 143 CD1 ILE A 10 9.998 6.754 -3.470 1.00 0.00 C ATOM 0 H ILE A 10 11.382 6.747 -1.236 1.00 0.00 H new ATOM 0 HA ILE A 10 8.660 6.555 -0.191 1.00 0.00 H new ATOM 0 HB ILE A 10 10.323 4.637 -1.857 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.526 5.217 -3.592 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.084 6.557 -2.552 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.207 3.385 -2.151 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.718 3.430 -0.447 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.405 4.490 -1.011 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.593 7.288 -4.330 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.368 7.472 -2.738 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.817 6.112 -3.794 1.00 0.00 H new ATOM 155 N CYS A 11 9.372 5.432 1.938 1.00 0.00 N ATOM 156 CA CYS A 11 9.682 4.697 3.159 1.00 0.00 C ATOM 157 C CYS A 11 8.868 3.412 3.267 1.00 0.00 C ATOM 158 O CYS A 11 7.664 3.394 3.001 1.00 0.00 O ATOM 159 CB CYS A 11 9.444 5.567 4.392 1.00 0.00 C ATOM 160 SG CYS A 11 10.506 7.045 4.480 1.00 0.00 S ATOM 0 H CYS A 11 8.636 6.131 2.041 1.00 0.00 H new ATOM 0 HA CYS A 11 10.737 4.427 3.111 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.401 5.882 4.405 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.606 4.964 5.285 1.00 0.00 H new ATOM 165 N PHE A 12 9.543 2.346 3.684 1.00 0.00 N ATOM 166 CA PHE A 12 8.917 1.043 3.866 1.00 0.00 C ATOM 167 C PHE A 12 8.169 1.003 5.195 1.00 0.00 C ATOM 168 O PHE A 12 8.510 1.733 6.128 1.00 0.00 O ATOM 169 CB PHE A 12 9.966 -0.077 3.828 1.00 0.00 C ATOM 170 CG PHE A 12 10.670 -0.223 2.504 1.00 0.00 C ATOM 171 CD1 PHE A 12 11.446 0.806 1.989 1.00 0.00 C ATOM 172 CD2 PHE A 12 10.562 -1.400 1.779 1.00 0.00 C ATOM 173 CE1 PHE A 12 12.095 0.664 0.777 1.00 0.00 C ATOM 174 CE2 PHE A 12 11.210 -1.546 0.568 1.00 0.00 C ATOM 175 CZ PHE A 12 11.976 -0.513 0.066 1.00 0.00 C ATOM 0 H PHE A 12 10.539 2.362 3.905 1.00 0.00 H new ATOM 0 HA PHE A 12 8.212 0.886 3.049 1.00 0.00 H new ATOM 0 HB2 PHE A 12 10.709 0.111 4.603 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.481 -1.022 4.074 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.544 1.729 2.542 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.964 -2.212 2.166 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.695 1.473 0.387 1.00 0.00 H new ATOM 0 HE2 PHE A 12 11.117 -2.468 0.014 1.00 0.00 H new ATOM 0 HZ PHE A 12 12.481 -0.626 -0.882 1.00 0.00 H new ATOM 185 N PRO A 13 7.140 0.145 5.302 1.00 0.00 N ATOM 186 CA PRO A 13 6.345 0.009 6.530 1.00 0.00 C ATOM 187 C PRO A 13 7.200 -0.351 7.746 1.00 0.00 C ATOM 188 O PRO A 13 6.823 -0.066 8.884 1.00 0.00 O ATOM 189 CB PRO A 13 5.361 -1.119 6.202 1.00 0.00 C ATOM 190 CG PRO A 13 5.301 -1.150 4.713 1.00 0.00 C ATOM 191 CD PRO A 13 6.672 -0.764 4.242 1.00 0.00 C ATOM 0 HA PRO A 13 5.857 0.945 6.801 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.704 -2.072 6.604 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.379 -0.925 6.634 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.028 -2.142 4.353 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.549 -0.457 4.337 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.323 -1.632 4.138 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.641 -0.270 3.271 1.00 0.00 H new ATOM 199 N ASP A 14 8.354 -0.972 7.496 1.00 0.00 N ATOM 200 CA ASP A 14 9.267 -1.365 8.565 1.00 0.00 C ATOM 201 C ASP A 14 10.078 -0.169 9.082 1.00 0.00 C ATOM 202 O ASP A 14 10.496 -0.159 10.241 1.00 0.00 O ATOM 203 CB ASP A 14 10.206 -2.482 8.083 1.00 0.00 C ATOM 204 CG ASP A 14 10.956 -2.126 6.808 1.00 0.00 C ATOM 205 OD1 ASP A 14 11.802 -1.209 6.848 1.00 0.00 O ATOM 206 OD2 ASP A 14 10.693 -2.765 5.768 1.00 0.00 O ATOM 0 H ASP A 14 8.677 -1.213 6.559 1.00 0.00 H new ATOM 0 HA ASP A 14 8.667 -1.741 9.393 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.926 -2.707 8.870 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.625 -3.389 7.914 1.00 0.00 H new