USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 106 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 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 NoAdj-H: A 11 2AGH1AA : A 11 2AG C1A : A 3 RVJ NE :(H bumps) USER MOD NoAdj-H: A 11 2AG H2 : A 11 2AG N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 2AG H1E : A 11 2AG C1E : A 3 RVJ NG :(H bumps) USER MOD NoAdj-H: A 11 2AG H : A 11 2AG N : A 10 ILE C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.598 USER MOD Single : A 5 LYS NZ :NH3+ 167:sc= -0.0166 (180deg=-0.187) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.892 -1.680 1.194 1.00 0.00 N ATOM 2 CA GLY A 1 -6.796 -2.428 1.666 1.00 0.00 C ATOM 3 C GLY A 1 -5.750 -2.275 0.629 1.00 0.00 C ATOM 4 O GLY A 1 -5.686 -1.214 0.018 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.674 -1.741 1.877 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.452 -2.057 2.631 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.064 -3.475 1.804 1.00 0.00 H new ATOM 8 N ARG A 2 -4.997 -3.310 0.367 1.00 0.00 N ATOM 9 CA ARG A 2 -3.976 -3.301 -0.680 1.00 0.00 C ATOM 10 C ARG A 2 -2.957 -2.207 -0.460 1.00 0.00 C ATOM 11 O ARG A 2 -3.075 -1.088 -0.975 1.00 0.00 O ATOM 12 CB ARG A 2 -4.575 -3.154 -2.069 1.00 0.00 C ATOM 13 CG ARG A 2 -5.577 -4.226 -2.456 1.00 0.00 C ATOM 14 CD ARG A 2 -6.222 -3.910 -3.794 1.00 0.00 C ATOM 15 NE ARG A 2 -7.013 -2.659 -3.758 1.00 0.00 N ATOM 16 CZ ARG A 2 -7.020 -1.727 -4.729 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.173 -1.821 -5.748 1.00 0.00 N ATOM 18 NH2 ARG A 2 -7.851 -0.687 -4.662 1.00 0.00 N ATOM 0 H ARG A 2 -5.065 -4.195 0.870 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.479 -4.269 -0.618 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.063 -2.182 -2.136 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.765 -3.155 -2.799 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.078 -5.194 -2.508 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.346 -4.305 -1.687 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.448 -3.825 -4.556 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.869 -4.737 -4.087 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.595 -2.491 -2.937 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.516 -2.600 -5.795 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.179 -1.114 -6.483 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.488 -0.593 -3.871 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.850 0.015 -5.402 1.00 0.00 H new HETATM 32 N RVJ A 3 -2.031 -2.504 0.333 1.00 0.00 N HETATM 33 CA RVJ A 3 -0.951 -1.632 0.593 1.00 0.00 C HETATM 34 CB RVJ A 3 -0.821 -1.334 2.085 1.00 0.00 C HETATM 35 NG RVJ A 3 -0.134 -0.117 2.318 1.00 0.00 N HETATM 36 ND RVJ A 3 1.220 0.037 2.574 1.00 0.00 N HETATM 37 NE RVJ A 3 1.491 1.288 2.644 1.00 0.00 N HETATM 38 C RVJ A 3 0.281 -2.255 0.016 1.00 0.00 C HETATM 39 O RVJ A 3 0.605 -3.412 0.319 1.00 0.00 O ATOM 44 N THR A 4 0.961 -1.521 -0.809 1.00 0.00 N ATOM 45 CA THR A 4 2.065 -2.053 -1.538 1.00 0.00 C ATOM 46 C THR A 4 3.334 -2.073 -0.694 1.00 0.00 C ATOM 47 O THR A 4 3.470 -1.311 0.276 1.00 0.00 O ATOM 48 CB THR A 4 2.270 -1.249 -2.848 1.00 0.00 C ATOM 49 OG1 THR A 4 2.410 0.162 -2.559 1.00 0.00 O ATOM 50 CG2 THR A 4 1.082 -1.451 -3.780 1.00 0.00 C ATOM 0 H THR A 4 0.765 -0.537 -0.994 1.00 0.00 H new ATOM 0 HA THR A 4 1.841 -3.088 -1.797 1.00 0.00 H new ATOM 0 HB THR A 4 3.178 -1.610 -3.330 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.540 0.656 -3.395 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.237 -0.882 -4.696 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.986 -2.509 -4.022 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.172 -1.107 -3.289 1.00 0.00 H new ATOM 58 N LYS A 5 4.223 -2.996 -1.010 1.00 0.00 N ATOM 59 CA LYS A 5 5.478 -3.116 -0.301 1.00 0.00 C ATOM 60 C LYS A 5 6.580 -2.430 -1.079 1.00 0.00 C ATOM 61 O LYS A 5 7.719 -2.342 -0.639 1.00 0.00 O ATOM 62 CB LYS A 5 5.829 -4.584 -0.035 1.00 0.00 C ATOM 63 CG LYS A 5 4.765 -5.373 0.743 1.00 0.00 C ATOM 64 CD LYS A 5 4.394 -4.682 2.044 1.00 0.00 C ATOM 65 CE LYS A 5 3.483 -5.540 2.917 1.00 0.00 C ATOM 66 NZ LYS A 5 4.157 -6.774 3.394 1.00 0.00 N ATOM 0 H LYS A 5 4.095 -3.677 -1.759 1.00 0.00 H new ATOM 0 HA LYS A 5 5.374 -2.625 0.667 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.002 -5.080 -0.990 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.767 -4.624 0.519 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.874 -5.489 0.126 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.138 -6.375 0.956 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.302 -4.442 2.597 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.897 -3.738 1.822 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.150 -4.956 3.775 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.592 -5.811 2.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.590 -7.209 4.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.254 -7.444 2.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.099 -6.534 3.763 1.00 0.00 H new ATOM 80 N SER A 6 6.231 -1.959 -2.223 1.00 0.00 N ATOM 81 CA SER A 6 7.133 -1.227 -3.062 1.00 0.00 C ATOM 82 C SER A 6 7.102 0.242 -2.647 1.00 0.00 C ATOM 83 O SER A 6 6.051 0.883 -2.712 1.00 0.00 O ATOM 84 CB SER A 6 6.711 -1.409 -4.514 1.00 0.00 C ATOM 85 OG SER A 6 6.703 -2.797 -4.837 1.00 0.00 O ATOM 0 H SER A 6 5.296 -2.069 -2.616 1.00 0.00 H new ATOM 0 HA SER A 6 8.154 -1.593 -2.956 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.720 -0.982 -4.672 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.397 -0.876 -5.173 1.00 0.00 H new ATOM 0 HG SER A 6 6.430 -2.914 -5.771 1.00 0.00 H new ATOM 91 N ILE A 7 8.226 0.751 -2.180 1.00 0.00 N ATOM 92 CA ILE A 7 8.281 2.117 -1.687 1.00 0.00 C ATOM 93 C ILE A 7 8.417 3.129 -2.832 1.00 0.00 C ATOM 94 O ILE A 7 9.030 2.827 -3.872 1.00 0.00 O ATOM 95 CB ILE A 7 9.419 2.355 -0.651 1.00 0.00 C ATOM 96 CG1 ILE A 7 10.809 2.181 -1.284 1.00 0.00 C ATOM 97 CG2 ILE A 7 9.247 1.427 0.543 1.00 0.00 C ATOM 98 CD1 ILE A 7 11.954 2.571 -0.372 1.00 0.00 C ATOM 0 H ILE A 7 9.110 0.244 -2.131 1.00 0.00 H new ATOM 0 HA ILE A 7 7.331 2.272 -1.176 1.00 0.00 H new ATOM 0 HB ILE A 7 9.348 3.387 -0.306 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.934 1.140 -1.582 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.861 2.781 -2.193 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.049 1.604 1.260 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.286 1.621 1.019 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.283 0.391 0.207 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.900 2.420 -0.891 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.856 3.620 -0.094 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.930 1.954 0.526 1.00 0.00 H new ATOM 110 N PRO A 8 7.800 4.316 -2.698 1.00 0.00 N ATOM 111 CA PRO A 8 6.924 4.649 -1.562 1.00 0.00 C ATOM 112 C PRO A 8 5.607 3.880 -1.674 1.00 0.00 C ATOM 113 O PRO A 8 5.062 3.736 -2.775 1.00 0.00 O ATOM 114 CB PRO A 8 6.682 6.149 -1.720 1.00 0.00 C ATOM 115 CG PRO A 8 6.899 6.421 -3.164 1.00 0.00 C ATOM 116 CD PRO A 8 7.927 5.433 -3.634 1.00 0.00 C ATOM 0 HA PRO A 8 7.357 4.391 -0.596 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.672 6.421 -1.414 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.368 6.727 -1.101 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.970 6.310 -3.723 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.244 7.443 -3.319 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.737 5.117 -4.660 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.930 5.860 -3.612 1.00 0.00 H new ATOM 124 N PRO A 9 5.094 3.354 -0.569 1.00 0.00 N ATOM 125 CA PRO A 9 3.914 2.517 -0.597 1.00 0.00 C ATOM 126 C PRO A 9 2.618 3.318 -0.714 1.00 0.00 C ATOM 127 O PRO A 9 2.492 4.435 -0.177 1.00 0.00 O ATOM 128 CB PRO A 9 3.985 1.798 0.743 1.00 0.00 C ATOM 129 CG PRO A 9 4.594 2.794 1.656 1.00 0.00 C ATOM 130 CD PRO A 9 5.603 3.539 0.814 1.00 0.00 C ATOM 0 HA PRO A 9 3.899 1.854 -1.462 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.996 1.496 1.086 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.590 0.894 0.679 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.841 3.471 2.059 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.073 2.308 2.506 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.655 4.593 1.086 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.606 3.130 0.932 1.00 0.00 H new ATOM 138 N ILE A 10 1.693 2.777 -1.448 1.00 0.00 N ATOM 139 CA ILE A 10 0.379 3.342 -1.581 1.00 0.00 C ATOM 140 C ILE A 10 -0.579 2.318 -1.042 1.00 0.00 C ATOM 141 O ILE A 10 -0.492 1.136 -1.405 1.00 0.00 O ATOM 142 CB ILE A 10 -0.014 3.727 -3.072 1.00 0.00 C ATOM 143 CG1 ILE A 10 0.734 4.980 -3.590 1.00 0.00 C ATOM 144 CG2 ILE A 10 -1.517 3.942 -3.218 1.00 0.00 C ATOM 145 CD1 ILE A 10 2.214 4.813 -3.836 1.00 0.00 C ATOM 0 H ILE A 10 1.829 1.918 -1.980 1.00 0.00 H new ATOM 0 HA ILE A 10 0.345 4.283 -1.031 1.00 0.00 H new ATOM 0 HB ILE A 10 0.292 2.877 -3.682 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.265 5.300 -4.521 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.594 5.786 -2.869 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.749 4.204 -4.250 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.043 3.026 -2.949 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.835 4.750 -2.559 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.631 5.753 -4.196 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.708 4.529 -2.907 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.373 4.036 -4.583 1.00 0.00 H new HETATM 157 C1A 2AG A 11 0.403 2.003 2.452 1.00 0.00 C HETATM 158 C1E 2AG A 11 -0.639 1.145 2.252 1.00 0.00 C HETATM 159 CB 2AG A 11 -2.093 1.545 1.935 1.00 0.00 C HETATM 160 CA 2AG A 11 -2.376 1.824 0.437 1.00 0.00 C HETATM 161 C 2AG A 11 -3.761 2.398 0.220 1.00 0.00 C HETATM 162 O 2AG A 11 -3.997 3.590 0.478 1.00 0.00 O HETATM 163 N 2AG A 11 -1.417 2.723 -0.129 1.00 0.00 N HETATM 0 HB3 2AG A 11 -2.756 0.749 2.274 1.00 0.00 H new HETATM 0 HB2 2AG A 11 -2.344 2.436 2.510 1.00 0.00 H new HETATM 0 HA 2AG A 11 -2.304 0.858 -0.063 1.00 0.00 H new HETATM 0 H1A 2AG A 11 0.242 3.079 2.392 1.00 0.00 H new ATOM 169 N PHE A 12 -4.647 1.589 -0.278 1.00 0.00 N ATOM 170 CA PHE A 12 -5.987 2.022 -0.646 1.00 0.00 C ATOM 171 C PHE A 12 -6.971 1.806 0.518 1.00 0.00 C ATOM 172 O PHE A 12 -6.659 1.086 1.469 1.00 0.00 O ATOM 173 CB PHE A 12 -6.456 1.235 -1.888 1.00 0.00 C ATOM 174 CG PHE A 12 -5.600 1.423 -3.116 1.00 0.00 C ATOM 175 CD1 PHE A 12 -4.504 0.606 -3.352 1.00 0.00 C ATOM 176 CD2 PHE A 12 -5.907 2.403 -4.044 1.00 0.00 C ATOM 177 CE1 PHE A 12 -3.732 0.765 -4.483 1.00 0.00 C ATOM 178 CE2 PHE A 12 -5.136 2.568 -5.177 1.00 0.00 C ATOM 179 CZ PHE A 12 -4.049 1.748 -5.396 1.00 0.00 C ATOM 0 H PHE A 12 -4.471 0.599 -0.447 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.962 3.087 -0.876 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.483 0.174 -1.640 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.477 1.533 -2.125 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.252 -0.166 -2.640 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.759 3.046 -3.880 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.882 0.121 -4.653 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.384 3.339 -5.892 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.446 1.876 -6.283 1.00 0.00 H new ATOM 189 N PRO A 13 -8.191 2.408 0.468 1.00 0.00 N ATOM 190 CA PRO A 13 -9.212 2.227 1.516 1.00 0.00 C ATOM 191 C PRO A 13 -9.855 0.835 1.447 1.00 0.00 C ATOM 192 O PRO A 13 -10.648 0.449 2.303 1.00 0.00 O ATOM 193 CB PRO A 13 -10.257 3.312 1.205 1.00 0.00 C ATOM 194 CG PRO A 13 -9.626 4.196 0.183 1.00 0.00 C ATOM 195 CD PRO A 13 -8.663 3.341 -0.570 1.00 0.00 C ATOM 0 HA PRO A 13 -8.788 2.309 2.517 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.179 2.871 0.826 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.518 3.874 2.102 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.378 4.617 -0.485 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.115 5.034 0.656 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -9.144 2.819 -1.397 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.846 3.925 -0.993 1.00 0.00 H new ATOM 203 N ASP A 14 -9.511 0.094 0.411 1.00 0.00 N ATOM 204 CA ASP A 14 -9.997 -1.277 0.230 1.00 0.00 C ATOM 205 C ASP A 14 -9.046 -2.202 0.944 1.00 0.00 C ATOM 206 O ASP A 14 -9.357 -3.356 1.249 1.00 0.00 O ATOM 207 CB ASP A 14 -9.952 -1.697 -1.251 1.00 0.00 C ATOM 208 CG ASP A 14 -10.518 -0.697 -2.205 1.00 0.00 C ATOM 209 OD1 ASP A 14 -9.728 -0.006 -2.869 1.00 0.00 O ATOM 210 OD2 ASP A 14 -11.748 -0.578 -2.322 1.00 0.00 O ATOM 0 H ASP A 14 -8.890 0.416 -0.331 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.019 -1.327 0.605 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.916 -1.894 -1.526 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.496 -2.635 -1.365 1.00 0.00 H new TER 215 ASP A 14