USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 97 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 Single : A 1 GLY N :NH3+ -117:sc= 0.125 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.856 10.042 -2.125 1.00 0.00 N ATOM 2 CA GLY A 1 -1.039 8.850 -1.762 1.00 0.00 C ATOM 3 C GLY A 1 -1.734 7.582 -2.262 1.00 0.00 C ATOM 4 O GLY A 1 -2.787 7.637 -2.866 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.316 10.648 -2.775 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.734 9.733 -2.589 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.089 10.578 -1.265 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.045 8.930 -2.202 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.906 8.802 -0.681 1.00 0.00 H new ATOM 8 N CYS A 2 -1.154 6.440 -2.017 1.00 0.00 N ATOM 9 CA CYS A 2 -1.783 5.170 -2.479 1.00 0.00 C ATOM 10 C CYS A 2 -1.656 4.094 -1.397 1.00 0.00 C ATOM 11 O CYS A 2 -1.970 2.941 -1.615 1.00 0.00 O ATOM 12 CB CYS A 2 -0.996 4.771 -3.728 1.00 0.00 C ATOM 13 SG CYS A 2 -1.986 3.631 -4.728 1.00 0.00 S ATOM 0 H CYS A 2 -0.272 6.331 -1.517 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.847 5.286 -2.687 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.744 5.657 -4.310 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.056 4.299 -3.443 1.00 0.00 H new ATOM 18 N CYS A 3 -1.198 4.464 -0.233 1.00 0.00 N ATOM 19 CA CYS A 3 -1.051 3.463 0.864 1.00 0.00 C ATOM 20 C CYS A 3 -2.340 3.390 1.687 1.00 0.00 C ATOM 21 O CYS A 3 -2.310 3.219 2.889 1.00 0.00 O ATOM 22 CB CYS A 3 0.104 3.980 1.727 1.00 0.00 C ATOM 23 SG CYS A 3 1.476 4.506 0.668 1.00 0.00 S ATOM 0 H CYS A 3 -0.919 5.415 0.007 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.857 2.461 0.482 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.234 4.815 2.341 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.438 3.198 2.409 1.00 0.00 H new ATOM 28 N SER A 4 -3.471 3.523 1.050 1.00 0.00 N ATOM 29 CA SER A 4 -4.758 3.466 1.800 1.00 0.00 C ATOM 30 C SER A 4 -5.325 2.043 1.784 1.00 0.00 C ATOM 31 O SER A 4 -6.068 1.652 2.662 1.00 0.00 O ATOM 32 CB SER A 4 -5.689 4.423 1.058 1.00 0.00 C ATOM 33 OG SER A 4 -5.285 5.762 1.313 1.00 0.00 O ATOM 0 H SER A 4 -3.560 3.668 0.044 1.00 0.00 H new ATOM 0 HA SER A 4 -4.636 3.743 2.847 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.660 4.220 -0.013 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.718 4.273 1.384 1.00 0.00 H new ATOM 0 HG SER A 4 -5.879 6.379 0.837 1.00 0.00 H new ATOM 39 N ASP A 5 -4.982 1.264 0.795 1.00 0.00 N ATOM 40 CA ASP A 5 -5.505 -0.133 0.731 1.00 0.00 C ATOM 41 C ASP A 5 -4.360 -1.145 0.794 1.00 0.00 C ATOM 42 O ASP A 5 -3.201 -0.780 0.806 1.00 0.00 O ATOM 43 CB ASP A 5 -6.252 -0.255 -0.604 1.00 0.00 C ATOM 44 CG ASP A 5 -5.645 0.686 -1.650 1.00 0.00 C ATOM 45 OD1 ASP A 5 -6.034 1.843 -1.673 1.00 0.00 O ATOM 46 OD2 ASP A 5 -4.803 0.234 -2.408 1.00 0.00 O ATOM 0 H ASP A 5 -4.364 1.532 0.029 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.162 -0.342 1.575 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.204 -1.284 -0.961 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.306 -0.016 -0.460 1.00 0.00 H new ATOM 51 N PRO A 6 -4.741 -2.391 0.842 1.00 0.00 N ATOM 52 CA PRO A 6 -3.766 -3.495 0.918 1.00 0.00 C ATOM 53 C PRO A 6 -3.360 -3.953 -0.487 1.00 0.00 C ATOM 54 O PRO A 6 -2.833 -5.033 -0.669 1.00 0.00 O ATOM 55 CB PRO A 6 -4.550 -4.586 1.638 1.00 0.00 C ATOM 56 CG PRO A 6 -6.003 -4.294 1.370 1.00 0.00 C ATOM 57 CD PRO A 6 -6.114 -2.888 0.834 1.00 0.00 C ATOM 0 HA PRO A 6 -2.839 -3.224 1.423 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.275 -5.574 1.268 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.340 -4.577 2.708 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.407 -5.007 0.651 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.586 -4.398 2.285 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.535 -2.877 -0.171 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.763 -2.274 1.458 1.00 0.00 H new ATOM 65 N ARG A 7 -3.602 -3.143 -1.481 1.00 0.00 N ATOM 66 CA ARG A 7 -3.232 -3.539 -2.871 1.00 0.00 C ATOM 67 C ARG A 7 -2.217 -2.555 -3.458 1.00 0.00 C ATOM 68 O ARG A 7 -1.602 -2.816 -4.473 1.00 0.00 O ATOM 69 CB ARG A 7 -4.540 -3.483 -3.660 1.00 0.00 C ATOM 70 CG ARG A 7 -5.621 -4.272 -2.921 1.00 0.00 C ATOM 71 CD ARG A 7 -6.468 -5.048 -3.932 1.00 0.00 C ATOM 72 NE ARG A 7 -5.560 -6.104 -4.461 1.00 0.00 N ATOM 73 CZ ARG A 7 -5.990 -6.952 -5.356 1.00 0.00 C ATOM 74 NH1 ARG A 7 -7.219 -6.879 -5.793 1.00 0.00 N ATOM 75 NH2 ARG A 7 -5.190 -7.875 -5.815 1.00 0.00 N ATOM 0 H ARG A 7 -4.039 -2.226 -1.392 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.772 -4.526 -2.904 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.855 -2.447 -3.788 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.392 -3.896 -4.658 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.162 -4.960 -2.211 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.252 -3.594 -2.346 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.348 -5.484 -3.459 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.825 -4.397 -4.730 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.600 -6.165 -4.123 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.846 -6.158 -5.435 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.552 -7.543 -6.492 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.230 -7.933 -5.475 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.524 -8.538 -6.514 1.00 0.00 H new ATOM 89 N CYS A 8 -2.040 -1.422 -2.834 1.00 0.00 N ATOM 90 CA CYS A 8 -1.070 -0.423 -3.369 1.00 0.00 C ATOM 91 C CYS A 8 -0.124 0.055 -2.265 1.00 0.00 C ATOM 92 O CYS A 8 0.737 0.881 -2.490 1.00 0.00 O ATOM 93 CB CYS A 8 -1.937 0.733 -3.866 1.00 0.00 C ATOM 94 SG CYS A 8 -0.902 1.926 -4.751 1.00 0.00 S ATOM 0 H CYS A 8 -2.523 -1.145 -1.979 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.444 -0.840 -4.158 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.721 0.357 -4.524 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.432 1.218 -3.025 1.00 0.00 H new ATOM 99 N ARG A 9 -0.274 -0.455 -1.074 1.00 0.00 N ATOM 100 CA ARG A 9 0.622 -0.021 0.037 1.00 0.00 C ATOM 101 C ARG A 9 1.847 -0.936 0.124 1.00 0.00 C ATOM 102 O ARG A 9 2.123 -1.527 1.149 1.00 0.00 O ATOM 103 CB ARG A 9 -0.227 -0.122 1.308 1.00 0.00 C ATOM 104 CG ARG A 9 -0.671 -1.571 1.529 1.00 0.00 C ATOM 105 CD ARG A 9 -1.439 -1.668 2.848 1.00 0.00 C ATOM 106 NE ARG A 9 -1.024 -2.967 3.442 1.00 0.00 N ATOM 107 CZ ARG A 9 -1.207 -3.193 4.717 1.00 0.00 C ATOM 108 NH1 ARG A 9 -1.754 -2.281 5.474 1.00 0.00 N ATOM 109 NH2 ARG A 9 -0.841 -4.335 5.232 1.00 0.00 N ATOM 0 H ARG A 9 -0.975 -1.151 -0.821 1.00 0.00 H new ATOM 0 HA ARG A 9 0.998 0.991 -0.113 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.347 0.226 2.167 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.100 0.526 1.224 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.301 -1.901 0.703 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.197 -2.230 1.551 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.195 -0.836 3.509 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.516 -1.637 2.681 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.596 -3.682 2.854 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.040 -1.389 5.071 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.895 -2.461 6.468 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.414 -5.048 4.640 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.982 -4.515 6.226 1.00 0.00 H new ATOM 123 N TRP A 10 2.586 -1.054 -0.946 1.00 0.00 N ATOM 124 CA TRP A 10 3.794 -1.927 -0.926 1.00 0.00 C ATOM 125 C TRP A 10 5.020 -1.131 -0.469 1.00 0.00 C ATOM 126 O TRP A 10 5.627 -1.433 0.540 1.00 0.00 O ATOM 127 CB TRP A 10 3.970 -2.391 -2.373 1.00 0.00 C ATOM 128 CG TRP A 10 2.805 -3.241 -2.770 1.00 0.00 C ATOM 129 CD1 TRP A 10 1.598 -2.770 -3.160 1.00 0.00 C ATOM 130 CD2 TRP A 10 2.716 -4.693 -2.825 1.00 0.00 C ATOM 131 NE1 TRP A 10 0.774 -3.842 -3.449 1.00 0.00 N ATOM 132 CE2 TRP A 10 1.417 -5.049 -3.259 1.00 0.00 C ATOM 133 CE3 TRP A 10 3.627 -5.728 -2.544 1.00 0.00 C ATOM 134 CZ2 TRP A 10 1.035 -6.383 -3.409 1.00 0.00 C ATOM 135 CZ3 TRP A 10 3.246 -7.072 -2.693 1.00 0.00 C ATOM 136 CH2 TRP A 10 1.952 -7.399 -3.125 1.00 0.00 C ATOM 0 H TRP A 10 2.405 -0.584 -1.833 1.00 0.00 H new ATOM 0 HA TRP A 10 3.684 -2.764 -0.236 1.00 0.00 H new ATOM 0 HB2 TRP A 10 4.047 -1.529 -3.036 1.00 0.00 H new ATOM 0 HB3 TRP A 10 4.897 -2.955 -2.475 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.323 -1.728 -3.233 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -0.192 -3.752 -3.764 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.626 -5.488 -2.211 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 0.038 -6.629 -3.742 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.953 -7.858 -2.474 1.00 0.00 H new ATOM 0 HH2 TRP A 10 1.665 -8.434 -3.238 1.00 0.00 H new ATOM 147 N ARG A 11 5.389 -0.117 -1.203 1.00 0.00 N ATOM 148 CA ARG A 11 6.578 0.696 -0.814 1.00 0.00 C ATOM 149 C ARG A 11 6.172 1.806 0.159 1.00 0.00 C ATOM 150 O ARG A 11 6.727 2.888 0.146 1.00 0.00 O ATOM 151 CB ARG A 11 7.093 1.297 -2.123 1.00 0.00 C ATOM 152 CG ARG A 11 7.171 0.205 -3.191 1.00 0.00 C ATOM 153 CD ARG A 11 8.189 -0.854 -2.766 1.00 0.00 C ATOM 154 NE ARG A 11 7.526 -2.157 -3.043 1.00 0.00 N ATOM 155 CZ ARG A 11 8.152 -3.278 -2.796 1.00 0.00 C ATOM 156 NH1 ARG A 11 9.361 -3.261 -2.301 1.00 0.00 N ATOM 157 NH2 ARG A 11 7.566 -4.417 -3.045 1.00 0.00 N ATOM 0 H ARG A 11 4.918 0.184 -2.056 1.00 0.00 H new ATOM 0 HA ARG A 11 7.337 0.097 -0.311 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.430 2.097 -2.454 1.00 0.00 H new ATOM 0 HB3 ARG A 11 8.077 1.741 -1.969 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.192 -0.252 -3.330 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.460 0.638 -4.149 1.00 0.00 H new ATOM 0 HD2 ARG A 11 9.118 -0.756 -3.328 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.443 -0.757 -1.710 1.00 0.00 H new ATOM 0 HE ARG A 11 6.581 -2.176 -3.426 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.820 -2.371 -2.106 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.846 -4.138 -2.110 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.622 -4.431 -3.431 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.052 -5.293 -2.853 1.00 0.00 H new ATOM 171 N CYS A 12 5.210 1.553 1.002 1.00 0.00 N ATOM 172 CA CYS A 12 4.776 2.600 1.972 1.00 0.00 C ATOM 173 C CYS A 12 5.397 2.337 3.346 1.00 0.00 C ATOM 174 O CYS A 12 4.770 1.783 4.227 1.00 0.00 O ATOM 175 CB CYS A 12 3.255 2.476 2.032 1.00 0.00 C ATOM 176 SG CYS A 12 2.564 2.827 0.397 1.00 0.00 S ATOM 0 H CYS A 12 4.706 0.669 1.062 1.00 0.00 H new ATOM 0 HA CYS A 12 5.089 3.600 1.672 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.972 1.473 2.352 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.850 3.171 2.768 1.00 0.00 H new ATOM 181 N ARG A 13 6.626 2.731 3.534 1.00 0.00 N ATOM 182 CA ARG A 13 7.291 2.505 4.849 1.00 0.00 C ATOM 183 C ARG A 13 6.646 3.381 5.926 1.00 0.00 C ATOM 184 O ARG A 13 7.321 3.976 6.742 1.00 0.00 O ATOM 185 CB ARG A 13 8.748 2.914 4.629 1.00 0.00 C ATOM 186 CG ARG A 13 9.618 1.661 4.508 1.00 0.00 C ATOM 187 CD ARG A 13 9.960 1.418 3.036 1.00 0.00 C ATOM 188 NE ARG A 13 10.983 2.448 2.705 1.00 0.00 N ATOM 189 CZ ARG A 13 12.187 2.364 3.205 1.00 0.00 C ATOM 190 NH1 ARG A 13 12.500 1.378 4.003 1.00 0.00 N ATOM 191 NH2 ARG A 13 13.078 3.269 2.906 1.00 0.00 N ATOM 0 H ARG A 13 7.200 3.200 2.833 1.00 0.00 H new ATOM 0 HA ARG A 13 7.202 1.472 5.185 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.835 3.518 3.726 1.00 0.00 H new ATOM 0 HB3 ARG A 13 9.093 3.530 5.459 1.00 0.00 H new ATOM 0 HG2 ARG A 13 10.532 1.782 5.090 1.00 0.00 H new ATOM 0 HG3 ARG A 13 9.092 0.799 4.917 1.00 0.00 H new ATOM 0 HD2 ARG A 13 10.349 0.411 2.882 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.078 1.520 2.404 1.00 0.00 H new ATOM 0 HE ARG A 13 10.743 3.222 2.086 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.803 0.671 4.237 1.00 0.00 H new ATOM 0 HH12 ARG A 13 13.441 1.315 4.392 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.834 4.039 2.284 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.019 3.206 3.295 1.00 0.00 H new TER 205 ARG A 13