USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, 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 Set 1.1: A 4 THR OG1 : rot 120:sc= 1.86 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.893 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 164:sc= -0.0438 (180deg=-0.322) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.140 -5.646 1.345 1.00 0.00 N ATOM 2 CA GLY A 1 6.136 -6.061 2.372 1.00 0.00 C ATOM 3 C GLY A 1 6.878 -4.881 2.974 1.00 0.00 C ATOM 4 O GLY A 1 6.256 -3.896 3.379 1.00 0.00 O ATOM 0 H1 GLY A 1 4.661 -6.488 0.966 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.437 -5.014 1.779 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.625 -5.146 0.573 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.628 -6.609 3.165 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.854 -6.746 1.921 1.00 0.00 H new ATOM 10 N ARG A 2 8.208 -4.976 3.032 1.00 0.00 N ATOM 11 CA ARG A 2 9.026 -3.897 3.590 1.00 0.00 C ATOM 12 C ARG A 2 9.161 -2.746 2.594 1.00 0.00 C ATOM 13 O ARG A 2 9.720 -2.911 1.512 1.00 0.00 O ATOM 14 CB ARG A 2 10.415 -4.411 3.994 1.00 0.00 C ATOM 15 CG ARG A 2 11.185 -5.078 2.864 1.00 0.00 C ATOM 16 CD ARG A 2 12.611 -4.556 2.770 1.00 0.00 C ATOM 17 NE ARG A 2 13.413 -5.316 1.810 1.00 0.00 N ATOM 18 CZ ARG A 2 13.906 -6.536 2.043 1.00 0.00 C ATOM 19 NH1 ARG A 2 13.748 -7.116 3.230 1.00 0.00 N ATOM 20 NH2 ARG A 2 14.572 -7.174 1.086 1.00 0.00 N ATOM 0 H ARG A 2 8.738 -5.782 2.702 1.00 0.00 H new ATOM 0 HA ARG A 2 8.522 -3.528 4.483 1.00 0.00 H new ATOM 0 HB2 ARG A 2 11.002 -3.576 4.376 1.00 0.00 H new ATOM 0 HB3 ARG A 2 10.303 -5.122 4.812 1.00 0.00 H new ATOM 0 HG2 ARG A 2 11.202 -6.156 3.022 1.00 0.00 H new ATOM 0 HG3 ARG A 2 10.670 -4.902 1.919 1.00 0.00 H new ATOM 0 HD2 ARG A 2 12.594 -3.506 2.477 1.00 0.00 H new ATOM 0 HD3 ARG A 2 13.080 -4.605 3.753 1.00 0.00 H new ATOM 0 HE ARG A 2 13.608 -4.887 0.905 1.00 0.00 H new ATOM 0 HH11 ARG A 2 13.246 -6.629 3.973 1.00 0.00 H new ATOM 0 HH12 ARG A 2 14.128 -8.048 3.397 1.00 0.00 H new ATOM 0 HH21 ARG A 2 14.706 -6.732 0.176 1.00 0.00 H new ATOM 0 HH22 ARG A 2 14.949 -8.105 1.261 1.00 0.00 H new ATOM 34 N CYS A 3 8.643 -1.580 2.970 1.00 0.00 N ATOM 35 CA CYS A 3 8.700 -0.395 2.113 1.00 0.00 C ATOM 36 C CYS A 3 9.815 0.547 2.559 1.00 0.00 C ATOM 37 O CYS A 3 10.012 0.765 3.756 1.00 0.00 O ATOM 38 CB CYS A 3 7.353 0.337 2.127 1.00 0.00 C ATOM 39 SG CYS A 3 5.919 -0.727 1.738 1.00 0.00 S ATOM 0 H CYS A 3 8.177 -1.428 3.865 1.00 0.00 H new ATOM 0 HA CYS A 3 8.915 -0.722 1.096 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.204 0.783 3.111 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.389 1.156 1.408 1.00 0.00 H new ATOM 44 N THR A 4 10.543 1.105 1.588 1.00 0.00 N ATOM 45 CA THR A 4 11.639 2.028 1.882 1.00 0.00 C ATOM 46 C THR A 4 11.123 3.286 2.575 1.00 0.00 C ATOM 47 O THR A 4 9.930 3.594 2.518 1.00 0.00 O ATOM 48 CB THR A 4 12.412 2.451 0.612 1.00 0.00 C ATOM 49 OG1 THR A 4 11.563 3.211 -0.253 1.00 0.00 O ATOM 50 CG2 THR A 4 12.946 1.242 -0.138 1.00 0.00 C ATOM 0 H THR A 4 10.393 0.933 0.594 1.00 0.00 H new ATOM 0 HA THR A 4 12.319 1.487 2.540 1.00 0.00 H new ATOM 0 HB THR A 4 13.257 3.063 0.927 1.00 0.00 H new ATOM 0 HG1 THR A 4 11.948 4.102 -0.389 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.485 1.573 -1.026 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.622 0.682 0.508 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.115 0.602 -0.435 1.00 0.00 H new ATOM 58 N LYS A 5 12.031 4.018 3.215 1.00 0.00 N ATOM 59 CA LYS A 5 11.673 5.254 3.906 1.00 0.00 C ATOM 60 C LYS A 5 11.717 6.451 2.947 1.00 0.00 C ATOM 61 O LYS A 5 12.143 7.546 3.319 1.00 0.00 O ATOM 62 CB LYS A 5 12.587 5.498 5.123 1.00 0.00 C ATOM 63 CG LYS A 5 14.052 5.797 4.792 1.00 0.00 C ATOM 64 CD LYS A 5 14.874 4.528 4.590 1.00 0.00 C ATOM 65 CE LYS A 5 16.357 4.835 4.426 1.00 0.00 C ATOM 66 NZ LYS A 5 16.940 5.476 5.639 1.00 0.00 N ATOM 0 H LYS A 5 13.021 3.777 3.270 1.00 0.00 H new ATOM 0 HA LYS A 5 10.651 5.145 4.270 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.184 6.332 5.698 1.00 0.00 H new ATOM 0 HB3 LYS A 5 12.549 4.619 5.767 1.00 0.00 H new ATOM 0 HG2 LYS A 5 14.101 6.406 3.889 1.00 0.00 H new ATOM 0 HG3 LYS A 5 14.491 6.386 5.597 1.00 0.00 H new ATOM 0 HD2 LYS A 5 14.732 3.864 5.442 1.00 0.00 H new ATOM 0 HD3 LYS A 5 14.513 3.997 3.709 1.00 0.00 H new ATOM 0 HE2 LYS A 5 16.895 3.912 4.212 1.00 0.00 H new ATOM 0 HE3 LYS A 5 16.497 5.492 3.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 17.978 5.421 5.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 16.648 6.473 5.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 16.602 4.982 6.489 1.00 0.00 H new ATOM 80 N SER A 6 11.266 6.229 1.709 1.00 0.00 N ATOM 81 CA SER A 6 11.245 7.276 0.690 1.00 0.00 C ATOM 82 C SER A 6 9.841 7.444 0.112 1.00 0.00 C ATOM 83 O SER A 6 8.887 6.817 0.577 1.00 0.00 O ATOM 84 CB SER A 6 12.229 6.935 -0.434 1.00 0.00 C ATOM 85 OG SER A 6 11.825 5.773 -1.140 1.00 0.00 O ATOM 0 H SER A 6 10.909 5.328 1.390 1.00 0.00 H new ATOM 0 HA SER A 6 11.542 8.214 1.159 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.301 7.776 -1.124 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.223 6.781 -0.015 1.00 0.00 H new ATOM 0 HG SER A 6 12.471 5.581 -1.852 1.00 0.00 H new ATOM 91 N ILE A 7 9.727 8.290 -0.911 1.00 0.00 N ATOM 92 CA ILE A 7 8.445 8.539 -1.566 1.00 0.00 C ATOM 93 C ILE A 7 8.627 8.653 -3.082 1.00 0.00 C ATOM 94 O ILE A 7 9.303 9.565 -3.564 1.00 0.00 O ATOM 95 CB ILE A 7 7.764 9.832 -1.048 1.00 0.00 C ATOM 96 CG1 ILE A 7 7.499 9.756 0.462 1.00 0.00 C ATOM 97 CG2 ILE A 7 6.461 10.084 -1.796 1.00 0.00 C ATOM 98 CD1 ILE A 7 8.732 9.960 1.317 1.00 0.00 C ATOM 0 H ILE A 7 10.508 8.815 -1.304 1.00 0.00 H new ATOM 0 HA ILE A 7 7.804 7.690 -1.327 1.00 0.00 H new ATOM 0 HB ILE A 7 8.445 10.663 -1.232 1.00 0.00 H new ATOM 0 HG12 ILE A 7 6.757 10.509 0.728 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.065 8.784 0.695 1.00 0.00 H new ATOM 0 HG21 ILE A 7 5.996 10.995 -1.420 1.00 0.00 H new ATOM 0 HG22 ILE A 7 6.668 10.195 -2.860 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.785 9.242 -1.644 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.460 9.891 2.370 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.469 9.192 1.082 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.156 10.944 1.115 1.00 0.00 H new ATOM 110 N PRO A 8 8.015 7.732 -3.856 1.00 0.00 N ATOM 111 CA PRO A 8 7.203 6.632 -3.322 1.00 0.00 C ATOM 112 C PRO A 8 8.060 5.535 -2.684 1.00 0.00 C ATOM 113 O PRO A 8 9.093 5.148 -3.236 1.00 0.00 O ATOM 114 CB PRO A 8 6.466 6.080 -4.555 1.00 0.00 C ATOM 115 CG PRO A 8 6.775 7.024 -5.674 1.00 0.00 C ATOM 116 CD PRO A 8 8.076 7.684 -5.320 1.00 0.00 C ATOM 0 HA PRO A 8 6.534 6.975 -2.533 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.802 5.070 -4.792 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.392 6.025 -4.376 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.854 6.491 -6.622 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.982 7.763 -5.789 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.932 7.109 -5.673 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.159 8.679 -5.756 1.00 0.00 H new ATOM 124 N PRO A 9 7.642 5.014 -1.512 1.00 0.00 N ATOM 125 CA PRO A 9 8.378 3.954 -0.807 1.00 0.00 C ATOM 126 C PRO A 9 8.454 2.663 -1.616 1.00 0.00 C ATOM 127 O PRO A 9 7.435 2.163 -2.098 1.00 0.00 O ATOM 128 CB PRO A 9 7.555 3.716 0.464 1.00 0.00 C ATOM 129 CG PRO A 9 6.204 4.269 0.164 1.00 0.00 C ATOM 130 CD PRO A 9 6.424 5.412 -0.784 1.00 0.00 C ATOM 0 HA PRO A 9 9.411 4.248 -0.618 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.501 2.654 0.705 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.003 4.216 1.323 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.562 3.510 -0.283 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.710 4.607 1.075 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.577 5.545 -1.458 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.561 6.354 -0.254 1.00 0.00 H new ATOM 138 N ILE A 10 9.660 2.118 -1.750 1.00 0.00 N ATOM 139 CA ILE A 10 9.860 0.875 -2.486 1.00 0.00 C ATOM 140 C ILE A 10 9.490 -0.315 -1.605 1.00 0.00 C ATOM 141 O ILE A 10 10.246 -0.690 -0.709 1.00 0.00 O ATOM 142 CB ILE A 10 11.323 0.719 -2.962 1.00 0.00 C ATOM 143 CG1 ILE A 10 11.800 1.985 -3.682 1.00 0.00 C ATOM 144 CG2 ILE A 10 11.464 -0.497 -3.868 1.00 0.00 C ATOM 145 CD1 ILE A 10 10.950 2.370 -4.874 1.00 0.00 C ATOM 0 H ILE A 10 10.513 2.518 -1.358 1.00 0.00 H new ATOM 0 HA ILE A 10 9.217 0.907 -3.365 1.00 0.00 H new ATOM 0 HB ILE A 10 11.952 0.570 -2.084 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.810 2.813 -2.973 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.828 1.837 -4.014 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.500 -0.590 -4.193 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.173 -1.394 -3.321 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.820 -0.378 -4.739 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.351 3.275 -5.330 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.960 1.561 -5.604 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.926 2.552 -4.547 1.00 0.00 H new ATOM 157 N CYS A 11 8.319 -0.897 -1.851 1.00 0.00 N ATOM 158 CA CYS A 11 7.855 -2.033 -1.062 1.00 0.00 C ATOM 159 C CYS A 11 8.373 -3.354 -1.629 1.00 0.00 C ATOM 160 O CYS A 11 8.022 -3.747 -2.743 1.00 0.00 O ATOM 161 CB CYS A 11 6.329 -2.030 -0.987 1.00 0.00 C ATOM 162 SG CYS A 11 5.634 -0.506 -0.263 1.00 0.00 S ATOM 0 H CYS A 11 7.677 -0.602 -2.587 1.00 0.00 H new ATOM 0 HA CYS A 11 8.255 -1.935 -0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.924 -2.162 -1.990 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.001 -2.885 -0.396 1.00 0.00 H new ATOM 167 N PHE A 12 9.211 -4.031 -0.841 1.00 0.00 N ATOM 168 CA PHE A 12 9.793 -5.312 -1.235 1.00 0.00 C ATOM 169 C PHE A 12 8.990 -6.475 -0.659 1.00 0.00 C ATOM 170 O PHE A 12 8.431 -6.370 0.436 1.00 0.00 O ATOM 171 CB PHE A 12 11.249 -5.424 -0.764 1.00 0.00 C ATOM 172 CG PHE A 12 12.149 -4.327 -1.261 1.00 0.00 C ATOM 173 CD1 PHE A 12 12.050 -3.042 -0.755 1.00 0.00 C ATOM 174 CD2 PHE A 12 13.096 -4.586 -2.236 1.00 0.00 C ATOM 175 CE1 PHE A 12 12.878 -2.037 -1.212 1.00 0.00 C ATOM 176 CE2 PHE A 12 13.928 -3.584 -2.698 1.00 0.00 C ATOM 177 CZ PHE A 12 13.819 -2.307 -2.185 1.00 0.00 C ATOM 0 H PHE A 12 9.503 -3.708 0.082 1.00 0.00 H new ATOM 0 HA PHE A 12 9.765 -5.360 -2.324 1.00 0.00 H new ATOM 0 HB2 PHE A 12 11.266 -5.426 0.326 1.00 0.00 H new ATOM 0 HB3 PHE A 12 11.651 -6.383 -1.091 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.316 -2.824 0.006 1.00 0.00 H new ATOM 0 HD2 PHE A 12 13.186 -5.583 -2.641 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.790 -1.039 -0.808 1.00 0.00 H new ATOM 0 HE2 PHE A 12 14.663 -3.800 -3.460 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.468 -1.522 -2.544 1.00 0.00 H new ATOM 187 N PRO A 13 8.943 -7.611 -1.383 1.00 0.00 N ATOM 188 CA PRO A 13 8.224 -8.815 -0.941 1.00 0.00 C ATOM 189 C PRO A 13 8.668 -9.282 0.447 1.00 0.00 C ATOM 190 O PRO A 13 7.872 -9.837 1.206 1.00 0.00 O ATOM 191 CB PRO A 13 8.577 -9.869 -2.003 1.00 0.00 C ATOM 192 CG PRO A 13 9.753 -9.314 -2.735 1.00 0.00 C ATOM 193 CD PRO A 13 9.607 -7.823 -2.679 1.00 0.00 C ATOM 0 HA PRO A 13 7.153 -8.632 -0.851 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.817 -10.827 -1.542 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.739 -10.042 -2.679 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.687 -9.632 -2.272 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.772 -9.666 -3.766 1.00 0.00 H new ATOM 0 HD2 PRO A 13 10.573 -7.320 -2.726 1.00 0.00 H new ATOM 0 HD3 PRO A 13 9.009 -7.443 -3.507 1.00 0.00 H new ATOM 201 N ASP A 14 9.945 -9.048 0.771 1.00 0.00 N ATOM 202 CA ASP A 14 10.506 -9.436 2.066 1.00 0.00 C ATOM 203 C ASP A 14 10.088 -8.438 3.163 1.00 0.00 C ATOM 204 O ASP A 14 8.999 -7.839 3.036 1.00 0.00 O ATOM 205 CB ASP A 14 12.039 -9.511 1.956 1.00 0.00 C ATOM 206 CG ASP A 14 12.701 -10.293 3.085 1.00 0.00 C ATOM 207 OD1 ASP A 14 11.981 -10.901 3.908 1.00 0.00 O ATOM 208 OD2 ASP A 14 13.949 -10.306 3.135 1.00 0.00 O ATOM 209 OXT ASP A 14 10.848 -8.265 4.141 1.00 0.00 O ATOM 0 H ASP A 14 10.611 -8.589 0.149 1.00 0.00 H new ATOM 0 HA ASP A 14 10.118 -10.416 2.343 1.00 0.00 H new ATOM 0 HB2 ASP A 14 12.303 -9.972 1.004 1.00 0.00 H new ATOM 0 HB3 ASP A 14 12.443 -8.499 1.943 1.00 0.00 H new TER 214 ASP A 14