USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 77 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 3 -1.175 4.592 -0.551 1.00 0.00 N ATOM 19 CA CYS A 3 -0.780 4.316 0.859 1.00 0.00 C ATOM 20 C CYS A 3 -2.022 4.297 1.753 1.00 0.00 C ATOM 21 O CYS A 3 -2.154 5.081 2.673 1.00 0.00 O ATOM 22 CB CYS A 3 0.146 5.469 1.245 1.00 0.00 C ATOM 23 SG CYS A 3 1.508 4.838 2.254 1.00 0.00 S ATOM 0 HA CYS A 3 -0.289 3.349 0.973 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.536 5.951 0.349 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.410 6.226 1.798 1.00 0.00 H new ATOM 28 N SER A 4 -2.936 3.407 1.484 1.00 0.00 N ATOM 29 CA SER A 4 -4.177 3.333 2.308 1.00 0.00 C ATOM 30 C SER A 4 -4.837 1.957 2.161 1.00 0.00 C ATOM 31 O SER A 4 -5.429 1.442 3.089 1.00 0.00 O ATOM 32 CB SER A 4 -5.088 4.422 1.745 1.00 0.00 C ATOM 33 OG SER A 4 -6.196 4.604 2.615 1.00 0.00 O ATOM 0 H SER A 4 -2.878 2.726 0.727 1.00 0.00 H new ATOM 0 HA SER A 4 -3.974 3.474 3.370 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.536 5.356 1.641 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.434 4.144 0.750 1.00 0.00 H new ATOM 0 HG SER A 4 -6.782 5.303 2.257 1.00 0.00 H new ATOM 39 N ASP A 5 -4.739 1.357 1.005 1.00 0.00 N ATOM 40 CA ASP A 5 -5.363 0.011 0.813 1.00 0.00 C ATOM 41 C ASP A 5 -4.292 -1.080 0.808 1.00 0.00 C ATOM 42 O ASP A 5 -3.111 -0.801 0.869 1.00 0.00 O ATOM 43 CB ASP A 5 -6.097 0.046 -0.538 1.00 0.00 C ATOM 44 CG ASP A 5 -5.408 1.007 -1.513 1.00 0.00 C ATOM 45 OD1 ASP A 5 -4.376 0.638 -2.048 1.00 0.00 O ATOM 46 OD2 ASP A 5 -5.924 2.096 -1.705 1.00 0.00 O ATOM 0 H ASP A 5 -4.258 1.735 0.189 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.054 -0.214 1.626 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.124 -0.956 -0.967 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.131 0.356 -0.386 1.00 0.00 H new ATOM 51 N PRO A 6 -4.757 -2.296 0.748 1.00 0.00 N ATOM 52 CA PRO A 6 -3.864 -3.468 0.749 1.00 0.00 C ATOM 53 C PRO A 6 -3.480 -3.864 -0.682 1.00 0.00 C ATOM 54 O PRO A 6 -2.853 -4.880 -0.905 1.00 0.00 O ATOM 55 CB PRO A 6 -4.734 -4.544 1.396 1.00 0.00 C ATOM 56 CG PRO A 6 -6.159 -4.127 1.144 1.00 0.00 C ATOM 57 CD PRO A 6 -6.159 -2.693 0.678 1.00 0.00 C ATOM 0 HA PRO A 6 -2.921 -3.298 1.269 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.531 -5.523 0.963 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.532 -4.620 2.464 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.615 -4.770 0.392 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.751 -4.230 2.053 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.548 -2.603 -0.336 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.783 -2.067 1.316 1.00 0.00 H new ATOM 65 N ARG A 7 -3.854 -3.075 -1.652 1.00 0.00 N ATOM 66 CA ARG A 7 -3.512 -3.418 -3.064 1.00 0.00 C ATOM 67 C ARG A 7 -2.463 -2.450 -3.621 1.00 0.00 C ATOM 68 O ARG A 7 -1.907 -2.669 -4.679 1.00 0.00 O ATOM 69 CB ARG A 7 -4.824 -3.278 -3.836 1.00 0.00 C ATOM 70 CG ARG A 7 -5.886 -4.186 -3.214 1.00 0.00 C ATOM 71 CD ARG A 7 -7.196 -4.046 -3.991 1.00 0.00 C ATOM 72 NE ARG A 7 -8.053 -3.171 -3.142 1.00 0.00 N ATOM 73 CZ ARG A 7 -9.075 -2.548 -3.663 1.00 0.00 C ATOM 74 NH1 ARG A 7 -9.355 -2.688 -4.930 1.00 0.00 N ATOM 75 NH2 ARG A 7 -9.820 -1.782 -2.913 1.00 0.00 N ATOM 0 H ARG A 7 -4.380 -2.210 -1.530 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.089 -4.419 -3.145 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.160 -2.241 -3.816 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.672 -3.543 -4.882 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.549 -5.223 -3.232 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.041 -3.919 -2.169 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.028 -3.602 -4.972 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.663 -5.017 -4.156 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.840 -3.059 -2.151 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.774 -3.286 -5.518 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.155 -2.199 -5.333 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.603 -1.671 -1.923 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.619 -1.294 -3.318 1.00 0.00 H new ATOM 89 N CYS A 8 -2.187 -1.380 -2.925 1.00 0.00 N ATOM 90 CA CYS A 8 -1.173 -0.408 -3.433 1.00 0.00 C ATOM 91 C CYS A 8 -0.258 0.053 -2.296 1.00 0.00 C ATOM 92 O CYS A 8 0.363 1.094 -2.369 1.00 0.00 O ATOM 93 CB CYS A 8 -1.984 0.767 -3.979 1.00 0.00 C ATOM 94 SG CYS A 8 -1.199 1.391 -5.486 1.00 0.00 S ATOM 0 H CYS A 8 -2.616 -1.137 -2.032 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.530 -0.848 -4.195 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.005 0.451 -4.192 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.045 1.559 -3.233 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.889 2.389 -5.953 1.00 0.00 H new ATOM 99 N ARG A 9 -0.168 -0.715 -1.247 1.00 0.00 N ATOM 100 CA ARG A 9 0.709 -0.322 -0.108 1.00 0.00 C ATOM 101 C ARG A 9 2.069 -1.017 -0.225 1.00 0.00 C ATOM 102 O ARG A 9 2.544 -1.634 0.708 1.00 0.00 O ATOM 103 CB ARG A 9 -0.034 -0.793 1.142 1.00 0.00 C ATOM 104 CG ARG A 9 -0.194 -2.313 1.097 1.00 0.00 C ATOM 105 CD ARG A 9 -0.358 -2.849 2.520 1.00 0.00 C ATOM 106 NE ARG A 9 -0.654 -4.298 2.353 1.00 0.00 N ATOM 107 CZ ARG A 9 -0.831 -5.057 3.401 1.00 0.00 C ATOM 108 NH1 ARG A 9 -0.756 -4.547 4.601 1.00 0.00 N ATOM 109 NH2 ARG A 9 -1.083 -6.328 3.248 1.00 0.00 N ATOM 0 H ARG A 9 -0.664 -1.598 -1.128 1.00 0.00 H new ATOM 0 HA ARG A 9 0.904 0.750 -0.084 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.516 -0.501 2.037 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.012 -0.315 1.199 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.061 -2.581 0.494 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.676 -2.767 0.623 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.548 -2.696 3.106 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.166 -2.339 3.043 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.719 -4.699 1.418 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.559 -3.554 4.722 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.895 -5.142 5.418 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.141 -6.727 2.311 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.222 -6.922 4.065 1.00 0.00 H new ATOM 123 N TRP A 10 2.698 -0.922 -1.366 1.00 0.00 N ATOM 124 CA TRP A 10 4.026 -1.577 -1.541 1.00 0.00 C ATOM 125 C TRP A 10 5.047 -0.970 -0.579 1.00 0.00 C ATOM 126 O TRP A 10 5.546 -1.628 0.310 1.00 0.00 O ATOM 127 CB TRP A 10 4.428 -1.285 -2.986 1.00 0.00 C ATOM 128 CG TRP A 10 3.694 -2.204 -3.908 1.00 0.00 C ATOM 129 CD1 TRP A 10 2.414 -2.039 -4.314 1.00 0.00 C ATOM 130 CD2 TRP A 10 4.174 -3.422 -4.549 1.00 0.00 C ATOM 131 NE1 TRP A 10 2.077 -3.081 -5.161 1.00 0.00 N ATOM 132 CE2 TRP A 10 3.129 -3.959 -5.336 1.00 0.00 C ATOM 133 CE3 TRP A 10 5.403 -4.106 -4.522 1.00 0.00 C ATOM 134 CZ2 TRP A 10 3.296 -5.133 -6.071 1.00 0.00 C ATOM 135 CZ3 TRP A 10 5.574 -5.288 -5.261 1.00 0.00 C ATOM 136 CH2 TRP A 10 4.523 -5.800 -6.033 1.00 0.00 C ATOM 0 H TRP A 10 2.350 -0.420 -2.183 1.00 0.00 H new ATOM 0 HA TRP A 10 3.984 -2.646 -1.334 1.00 0.00 H new ATOM 0 HB2 TRP A 10 4.202 -0.248 -3.234 1.00 0.00 H new ATOM 0 HB3 TRP A 10 5.503 -1.415 -3.108 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.762 -1.228 -4.025 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.163 -3.187 -5.602 1.00 0.00 H new ATOM 0 HE3 TRP A 10 6.220 -3.720 -3.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.483 -5.523 -6.665 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.522 -5.805 -5.234 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.661 -6.710 -6.598 1.00 0.00 H new ATOM 147 N ARG A 11 5.361 0.282 -0.757 1.00 0.00 N ATOM 148 CA ARG A 11 6.354 0.941 0.138 1.00 0.00 C ATOM 149 C ARG A 11 5.668 1.461 1.405 1.00 0.00 C ATOM 150 O ARG A 11 6.276 2.118 2.227 1.00 0.00 O ATOM 151 CB ARG A 11 6.903 2.102 -0.690 1.00 0.00 C ATOM 152 CG ARG A 11 8.315 1.777 -1.190 1.00 0.00 C ATOM 153 CD ARG A 11 8.365 0.358 -1.771 1.00 0.00 C ATOM 154 NE ARG A 11 7.345 0.346 -2.856 1.00 0.00 N ATOM 155 CZ ARG A 11 7.469 -0.474 -3.868 1.00 0.00 C ATOM 156 NH1 ARG A 11 8.458 -1.326 -3.911 1.00 0.00 N ATOM 157 NH2 ARG A 11 6.590 -0.451 -4.833 1.00 0.00 N ATOM 0 H ARG A 11 4.972 0.880 -1.486 1.00 0.00 H new ATOM 0 HA ARG A 11 7.138 0.258 0.465 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.245 2.296 -1.537 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.923 3.010 -0.087 1.00 0.00 H new ATOM 0 HG2 ARG A 11 8.613 2.499 -1.951 1.00 0.00 H new ATOM 0 HG3 ARG A 11 9.027 1.866 -0.370 1.00 0.00 H new ATOM 0 HD2 ARG A 11 9.357 0.126 -2.160 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.139 -0.388 -1.009 1.00 0.00 H new ATOM 0 HE ARG A 11 6.547 0.979 -2.810 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.140 -1.355 -3.153 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.549 -1.962 -4.703 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.810 0.205 -4.797 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.684 -1.089 -5.623 1.00 0.00 H new ATOM 171 N CYS A 12 4.408 1.169 1.572 1.00 0.00 N ATOM 172 CA CYS A 12 3.687 1.645 2.787 1.00 0.00 C ATOM 173 C CYS A 12 3.711 0.562 3.871 1.00 0.00 C ATOM 174 O CYS A 12 4.267 0.755 4.933 1.00 0.00 O ATOM 175 CB CYS A 12 2.257 1.909 2.315 1.00 0.00 C ATOM 176 SG CYS A 12 2.255 3.308 1.167 1.00 0.00 S ATOM 0 H CYS A 12 3.846 0.622 0.920 1.00 0.00 H new ATOM 0 HA CYS A 12 4.142 2.535 3.221 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.854 1.022 1.826 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.614 2.123 3.168 1.00 0.00 H new