USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 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 H2 : 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= -0.0624 (180deg=-0.0624) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.404 -1.651 0.431 1.00 0.00 N ATOM 2 CA GLY A 1 -7.842 -2.634 -0.439 1.00 0.00 C ATOM 3 C GLY A 1 -6.416 -2.983 -0.141 1.00 0.00 C ATOM 4 O GLY A 1 -6.059 -3.262 1.004 1.00 0.00 O ATOM 0 H3 GLY A 1 -9.390 -1.468 0.157 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.445 -3.540 -0.380 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.908 -2.273 -1.465 1.00 0.00 H new ATOM 8 N ARG A 2 -5.602 -2.966 -1.171 1.00 0.00 N ATOM 9 CA ARG A 2 -4.212 -3.372 -1.068 1.00 0.00 C ATOM 10 C ARG A 2 -3.305 -2.255 -0.640 1.00 0.00 C ATOM 11 O ARG A 2 -3.630 -1.076 -0.770 1.00 0.00 O ATOM 12 CB ARG A 2 -3.688 -3.905 -2.396 1.00 0.00 C ATOM 13 CG ARG A 2 -4.228 -5.245 -2.815 1.00 0.00 C ATOM 14 CD ARG A 2 -3.595 -5.684 -4.123 1.00 0.00 C ATOM 15 NE ARG A 2 -2.117 -5.713 -4.051 1.00 0.00 N ATOM 16 CZ ARG A 2 -1.300 -6.003 -5.078 1.00 0.00 C ATOM 17 NH1 ARG A 2 -1.795 -6.427 -6.238 1.00 0.00 N ATOM 18 NH2 ARG A 2 0.012 -5.883 -4.928 1.00 0.00 N ATOM 0 H ARG A 2 -5.881 -2.671 -2.106 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.201 -4.152 -0.307 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.920 -3.179 -3.176 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.602 -3.973 -2.337 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.026 -5.984 -2.040 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.311 -5.189 -2.928 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.963 -6.675 -4.387 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.904 -5.007 -4.919 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.685 -5.496 -3.153 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.803 -6.534 -6.354 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.167 -6.645 -7.012 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.397 -5.572 -4.036 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.636 -6.102 -5.704 1.00 0.00 H new HETATM 32 N RVJ A 3 -2.167 -2.647 -0.146 1.00 0.00 N HETATM 33 CA RVJ A 3 -1.103 -1.763 0.179 1.00 0.00 C HETATM 34 CB RVJ A 3 -1.092 -1.368 1.656 1.00 0.00 C HETATM 35 NG RVJ A 3 -0.248 -0.243 1.884 1.00 0.00 N HETATM 36 ND RVJ A 3 1.108 -0.253 2.192 1.00 0.00 N HETATM 37 NE RVJ A 3 1.530 0.954 2.225 1.00 0.00 N HETATM 38 C RVJ A 3 0.198 -2.391 -0.249 1.00 0.00 C HETATM 39 O RVJ A 3 0.525 -3.514 0.146 1.00 0.00 O ATOM 44 N THR A 4 0.897 -1.709 -1.094 1.00 0.00 N ATOM 45 CA THR A 4 2.144 -2.179 -1.619 1.00 0.00 C ATOM 46 C THR A 4 3.255 -1.850 -0.620 1.00 0.00 C ATOM 47 O THR A 4 3.288 -0.752 -0.074 1.00 0.00 O ATOM 48 CB THR A 4 2.415 -1.487 -2.960 1.00 0.00 C ATOM 49 OG1 THR A 4 1.243 -1.599 -3.791 1.00 0.00 O ATOM 50 CG2 THR A 4 3.591 -2.123 -3.681 1.00 0.00 C ATOM 0 H THR A 4 0.617 -0.794 -1.447 1.00 0.00 H new ATOM 0 HA THR A 4 2.109 -3.257 -1.776 1.00 0.00 H new ATOM 0 HB THR A 4 2.653 -0.441 -2.765 1.00 0.00 H new ATOM 0 HG1 THR A 4 1.408 -1.157 -4.650 1.00 0.00 H new ATOM 0 HG21 THR A 4 3.758 -1.610 -4.628 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.485 -2.041 -3.062 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.376 -3.175 -3.871 1.00 0.00 H new ATOM 58 N LYS A 5 4.142 -2.800 -0.385 1.00 0.00 N ATOM 59 CA LYS A 5 5.199 -2.646 0.609 1.00 0.00 C ATOM 60 C LYS A 5 6.412 -1.947 0.029 1.00 0.00 C ATOM 61 O LYS A 5 7.291 -1.470 0.752 1.00 0.00 O ATOM 62 CB LYS A 5 5.575 -4.004 1.204 1.00 0.00 C ATOM 63 CG LYS A 5 4.393 -4.760 1.807 1.00 0.00 C ATOM 64 CD LYS A 5 3.743 -3.964 2.921 1.00 0.00 C ATOM 65 CE LYS A 5 2.525 -4.671 3.479 1.00 0.00 C ATOM 66 NZ LYS A 5 1.960 -3.961 4.643 1.00 0.00 N ATOM 0 H LYS A 5 4.154 -3.696 -0.872 1.00 0.00 H new ATOM 0 HA LYS A 5 4.817 -2.014 1.411 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.029 -4.618 0.426 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.331 -3.856 1.975 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.658 -4.970 1.030 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.732 -5.721 2.193 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.466 -3.799 3.720 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.454 -2.982 2.546 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.766 -4.754 2.701 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.796 -5.686 3.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.129 -4.477 4.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.676 -3.904 5.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.677 -3.001 4.360 1.00 0.00 H new ATOM 80 N SER A 6 6.441 -1.889 -1.254 1.00 0.00 N ATOM 81 CA SER A 6 7.498 -1.221 -1.965 1.00 0.00 C ATOM 82 C SER A 6 7.244 0.284 -1.923 1.00 0.00 C ATOM 83 O SER A 6 6.101 0.729 -2.093 1.00 0.00 O ATOM 84 CB SER A 6 7.553 -1.726 -3.401 1.00 0.00 C ATOM 85 OG SER A 6 7.719 -3.141 -3.430 1.00 0.00 O ATOM 0 H SER A 6 5.730 -2.304 -1.856 1.00 0.00 H new ATOM 0 HA SER A 6 8.460 -1.432 -1.497 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.637 -1.451 -3.924 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.377 -1.247 -3.929 1.00 0.00 H new ATOM 0 HG SER A 6 7.750 -3.448 -4.360 1.00 0.00 H new ATOM 91 N ILE A 7 8.281 1.049 -1.685 1.00 0.00 N ATOM 92 CA ILE A 7 8.155 2.487 -1.542 1.00 0.00 C ATOM 93 C ILE A 7 8.333 3.193 -2.891 1.00 0.00 C ATOM 94 O ILE A 7 9.087 2.713 -3.739 1.00 0.00 O ATOM 95 CB ILE A 7 9.164 3.058 -0.509 1.00 0.00 C ATOM 96 CG1 ILE A 7 10.613 2.796 -0.952 1.00 0.00 C ATOM 97 CG2 ILE A 7 8.905 2.450 0.866 1.00 0.00 C ATOM 98 CD1 ILE A 7 11.656 3.430 -0.067 1.00 0.00 C ATOM 0 H ILE A 7 9.234 0.699 -1.585 1.00 0.00 H new ATOM 0 HA ILE A 7 7.148 2.680 -1.172 1.00 0.00 H new ATOM 0 HB ILE A 7 9.023 4.137 -0.449 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.783 1.720 -0.981 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.742 3.166 -1.969 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.618 2.857 1.584 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.891 2.691 1.185 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.021 1.368 0.813 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.649 3.196 -0.450 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.516 4.511 -0.057 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.558 3.042 0.947 1.00 0.00 H new ATOM 110 N PRO A 8 7.613 4.315 -3.143 1.00 0.00 N ATOM 111 CA PRO A 8 6.615 4.887 -2.213 1.00 0.00 C ATOM 112 C PRO A 8 5.407 3.966 -2.087 1.00 0.00 C ATOM 113 O PRO A 8 4.853 3.530 -3.102 1.00 0.00 O ATOM 114 CB PRO A 8 6.199 6.210 -2.879 1.00 0.00 C ATOM 115 CG PRO A 8 7.218 6.458 -3.938 1.00 0.00 C ATOM 116 CD PRO A 8 7.740 5.120 -4.354 1.00 0.00 C ATOM 0 HA PRO A 8 7.014 5.022 -1.208 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.199 6.137 -3.306 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.178 7.025 -2.155 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.776 6.981 -4.786 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.024 7.087 -3.560 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.161 4.701 -5.177 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.775 5.179 -4.690 1.00 0.00 H new ATOM 124 N PRO A 9 4.982 3.669 -0.860 1.00 0.00 N ATOM 125 CA PRO A 9 3.929 2.694 -0.608 1.00 0.00 C ATOM 126 C PRO A 9 2.549 3.193 -1.045 1.00 0.00 C ATOM 127 O PRO A 9 2.094 4.274 -0.638 1.00 0.00 O ATOM 128 CB PRO A 9 4.002 2.487 0.902 1.00 0.00 C ATOM 129 CG PRO A 9 4.516 3.771 1.434 1.00 0.00 C ATOM 130 CD PRO A 9 5.453 4.305 0.391 1.00 0.00 C ATOM 0 HA PRO A 9 4.069 1.775 -1.176 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.022 2.250 1.317 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.664 1.660 1.157 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.701 4.470 1.621 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.032 3.622 2.382 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.407 5.392 0.330 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.488 4.042 0.609 1.00 0.00 H new ATOM 138 N ILE A 10 1.927 2.449 -1.921 1.00 0.00 N ATOM 139 CA ILE A 10 0.606 2.774 -2.407 1.00 0.00 C ATOM 140 C ILE A 10 -0.396 1.929 -1.649 1.00 0.00 C ATOM 141 O ILE A 10 -0.382 0.694 -1.776 1.00 0.00 O ATOM 142 CB ILE A 10 0.467 2.457 -3.927 1.00 0.00 C ATOM 143 CG1 ILE A 10 1.514 3.228 -4.745 1.00 0.00 C ATOM 144 CG2 ILE A 10 -0.944 2.785 -4.418 1.00 0.00 C ATOM 145 CD1 ILE A 10 1.514 2.894 -6.226 1.00 0.00 C ATOM 0 H ILE A 10 2.321 1.597 -2.321 1.00 0.00 H new ATOM 0 HA ILE A 10 0.429 3.839 -2.258 1.00 0.00 H new ATOM 0 HB ILE A 10 0.643 1.391 -4.068 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.338 4.297 -4.625 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.503 3.020 -4.337 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.021 2.557 -5.481 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.670 2.188 -3.865 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.148 3.844 -4.258 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.281 3.480 -6.731 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.722 1.832 -6.360 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.539 3.129 -6.652 1.00 0.00 H new HETATM 157 C1A 2AG A 11 0.549 1.788 1.961 1.00 0.00 C HETATM 158 C1E 2AG A 11 -0.570 1.070 1.753 1.00 0.00 C HETATM 159 CB 2AG A 11 -1.923 1.642 1.391 1.00 0.00 C HETATM 160 CA 2AG A 11 -2.213 1.787 -0.120 1.00 0.00 C HETATM 161 C 2AG A 11 -3.578 2.370 -0.305 1.00 0.00 C HETATM 162 O 2AG A 11 -3.748 3.588 -0.420 1.00 0.00 O HETATM 163 N 2AG A 11 -1.224 2.544 -0.841 1.00 0.00 N HETATM 0 HB3 2AG A 11 -2.693 1.007 1.830 1.00 0.00 H new HETATM 0 HB2 2AG A 11 -2.017 2.624 1.855 1.00 0.00 H new HETATM 0 HA 2AG A 11 -2.167 0.786 -0.550 1.00 0.00 H new HETATM 0 H1A 2AG A 11 0.524 2.874 1.872 1.00 0.00 H new ATOM 169 N PHE A 12 -4.528 1.500 -0.371 1.00 0.00 N ATOM 170 CA PHE A 12 -5.906 1.847 -0.446 1.00 0.00 C ATOM 171 C PHE A 12 -6.520 1.365 0.844 1.00 0.00 C ATOM 172 O PHE A 12 -6.345 0.201 1.199 1.00 0.00 O ATOM 173 CB PHE A 12 -6.562 1.154 -1.648 1.00 0.00 C ATOM 174 CG PHE A 12 -5.885 1.465 -2.958 1.00 0.00 C ATOM 175 CD1 PHE A 12 -4.914 0.618 -3.474 1.00 0.00 C ATOM 176 CD2 PHE A 12 -6.204 2.612 -3.664 1.00 0.00 C ATOM 177 CE1 PHE A 12 -4.280 0.910 -4.662 1.00 0.00 C ATOM 178 CE2 PHE A 12 -5.574 2.905 -4.857 1.00 0.00 C ATOM 179 CZ PHE A 12 -4.610 2.054 -5.356 1.00 0.00 C ATOM 0 H PHE A 12 -4.361 0.494 -0.374 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.047 2.920 -0.578 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.550 0.076 -1.488 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.608 1.456 -1.707 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.652 -0.282 -2.937 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.954 3.286 -3.277 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.525 0.242 -5.049 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.836 3.801 -5.400 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.115 2.284 -6.288 1.00 0.00 H new ATOM 189 N PRO A 13 -7.255 2.219 1.560 1.00 0.00 N ATOM 190 CA PRO A 13 -7.779 1.892 2.905 1.00 0.00 C ATOM 191 C PRO A 13 -8.737 0.703 2.916 1.00 0.00 C ATOM 192 O PRO A 13 -8.929 0.045 3.941 1.00 0.00 O ATOM 193 CB PRO A 13 -8.496 3.175 3.342 1.00 0.00 C ATOM 194 CG PRO A 13 -8.761 3.922 2.077 1.00 0.00 C ATOM 195 CD PRO A 13 -7.647 3.574 1.134 1.00 0.00 C ATOM 0 HA PRO A 13 -6.974 1.589 3.575 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.423 2.949 3.868 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.878 3.760 4.023 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.727 3.642 1.656 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.793 4.996 2.260 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.979 3.589 0.096 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.818 4.277 1.214 1.00 0.00 H new ATOM 203 N ASP A 14 -9.299 0.427 1.781 1.00 0.00 N ATOM 204 CA ASP A 14 -10.254 -0.657 1.621 1.00 0.00 C ATOM 205 C ASP A 14 -9.645 -1.793 0.822 1.00 0.00 C ATOM 206 O ASP A 14 -10.298 -2.822 0.590 1.00 0.00 O ATOM 207 CB ASP A 14 -11.514 -0.161 0.892 1.00 0.00 C ATOM 208 CG ASP A 14 -11.223 0.330 -0.516 1.00 0.00 C ATOM 209 OD1 ASP A 14 -11.316 -0.461 -1.482 1.00 0.00 O ATOM 210 OD2 ASP A 14 -10.879 1.511 -0.674 1.00 0.00 O ATOM 0 H ASP A 14 -9.115 0.946 0.922 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.521 -1.013 2.616 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.244 -0.969 0.847 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.967 0.646 1.467 1.00 0.00 H new TER 215 ASP A 14