USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 90 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 1 TRP N :NH3+ 150:sc= 0.584 (180deg=0.307) USER MOD Set 1.2: A 14 CYS SG : rot 180:sc= -0.12 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 12:sc= 0.739 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 6 N TRP A 1 2.414 1.831 -2.768 1.00 30.03 N ATOM 7 CA TRP A 1 1.965 2.782 -3.781 1.00 73.11 C ATOM 8 C TRP A 1 2.047 2.169 -5.174 1.00 52.10 C ATOM 9 O TRP A 1 2.270 0.967 -5.324 1.00 21.51 O ATOM 10 CB TRP A 1 2.807 4.057 -3.721 1.00 0.05 C ATOM 11 CG TRP A 1 3.037 4.552 -2.324 1.00 43.43 C ATOM 12 CD1 TRP A 1 2.091 4.759 -1.362 1.00 51.24 C ATOM 13 CD2 TRP A 1 4.295 4.903 -1.737 1.00 20.13 C ATOM 14 NE1 TRP A 1 2.684 5.217 -0.210 1.00 21.13 N ATOM 15 CE2 TRP A 1 4.036 5.314 -0.415 1.00 44.20 C ATOM 16 CE3 TRP A 1 5.613 4.909 -2.197 1.00 55.03 C ATOM 17 CZ2 TRP A 1 5.048 5.726 0.449 1.00 24.45 C ATOM 18 CZ3 TRP A 1 6.617 5.317 -1.340 1.00 51.41 C ATOM 19 CH2 TRP A 1 6.330 5.721 -0.029 1.00 34.22 C ATOM 0 H1 TRP A 1 2.831 2.348 -1.967 1.00 30.03 H new ATOM 0 H2 TRP A 1 1.604 1.271 -2.434 1.00 30.03 H new ATOM 0 H3 TRP A 1 3.127 1.196 -3.180 1.00 30.03 H new ATOM 0 HA TRP A 1 0.925 3.033 -3.574 1.00 73.11 H new ATOM 0 HB2 TRP A 1 3.770 3.870 -4.196 1.00 0.05 H new ATOM 0 HB3 TRP A 1 2.313 4.838 -4.299 1.00 0.05 H new ATOM 0 HD1 TRP A 1 1.032 4.588 -1.488 1.00 51.24 H new ATOM 0 HE1 TRP A 1 2.197 5.447 0.656 1.00 21.13 H new ATOM 0 HE3 TRP A 1 5.844 4.600 -3.206 1.00 55.03 H new ATOM 0 HZ2 TRP A 1 4.829 6.038 1.459 1.00 24.45 H new ATOM 0 HZ3 TRP A 1 7.640 5.325 -1.686 1.00 51.41 H new ATOM 0 HH2 TRP A 1 7.137 6.035 0.617 1.00 34.22 H new ATOM 30 N LYS A 2 1.865 3.003 -6.194 1.00 24.10 N ATOM 31 CA LYS A 2 1.919 2.544 -7.576 1.00 50.50 C ATOM 32 C LYS A 2 3.285 2.830 -8.192 1.00 32.35 C ATOM 33 O LYS A 2 3.953 3.797 -7.823 1.00 54.50 O ATOM 34 CB LYS A 2 0.823 3.219 -8.403 1.00 32.41 C ATOM 35 CG LYS A 2 0.737 2.711 -9.831 1.00 4.13 C ATOM 36 CD LYS A 2 -0.706 2.599 -10.298 1.00 41.14 C ATOM 37 CE LYS A 2 -0.817 1.777 -11.572 1.00 52.24 C ATOM 38 NZ LYS A 2 -0.942 0.321 -11.285 1.00 64.30 N1+ ATOM 0 H LYS A 2 1.679 4.000 -6.088 1.00 24.10 H new ATOM 0 HA LYS A 2 1.757 1.466 -7.581 1.00 50.50 H new ATOM 0 HB2 LYS A 2 -0.138 3.063 -7.913 1.00 32.41 H new ATOM 0 HB3 LYS A 2 1.002 4.294 -8.419 1.00 32.41 H new ATOM 0 HG2 LYS A 2 1.283 3.385 -10.491 1.00 4.13 H new ATOM 0 HG3 LYS A 2 1.220 1.736 -9.901 1.00 4.13 H new ATOM 0 HD2 LYS A 2 -1.309 2.140 -9.514 1.00 41.14 H new ATOM 0 HD3 LYS A 2 -1.112 3.596 -10.470 1.00 41.14 H new ATOM 0 HE2 LYS A 2 -1.683 2.110 -12.144 1.00 52.24 H new ATOM 0 HE3 LYS A 2 0.062 1.950 -12.193 1.00 52.24 H new ATOM 0 HZ1 LYS A 2 -1.015 -0.204 -12.180 1.00 64.30 H new ATOM 0 HZ2 LYS A 2 -0.104 -0.003 -10.761 1.00 64.30 H new ATOM 0 HZ3 LYS A 2 -1.794 0.152 -10.714 1.00 64.30 H new ATOM 52 N THR A 3 3.694 1.986 -9.133 1.00 41.33 N ATOM 53 CA THR A 3 4.980 2.150 -9.800 1.00 30.24 C ATOM 54 C THR A 3 4.824 2.095 -11.316 1.00 65.04 C ATOM 55 O THR A 3 4.292 1.127 -11.860 1.00 55.11 O ATOM 56 CB THR A 3 5.983 1.068 -9.359 1.00 4.10 C ATOM 57 OG1 THR A 3 6.030 0.996 -7.930 1.00 12.45 O ATOM 58 CG2 THR A 3 7.372 1.363 -9.904 1.00 64.14 C ATOM 0 H THR A 3 3.154 1.182 -9.451 1.00 41.33 H new ATOM 0 HA THR A 3 5.363 3.129 -9.512 1.00 30.24 H new ATOM 0 HB THR A 3 5.650 0.110 -9.759 1.00 4.10 H new ATOM 0 HG1 THR A 3 6.669 0.304 -7.658 1.00 12.45 H new ATOM 0 HG21 THR A 3 8.063 0.585 -9.579 1.00 64.14 H new ATOM 0 HG22 THR A 3 7.338 1.387 -10.993 1.00 64.14 H new ATOM 0 HG23 THR A 3 7.712 2.329 -9.531 1.00 64.14 H new ATOM 66 N ILE A 4 5.292 3.139 -11.992 1.00 32.41 N ATOM 67 CA ILE A 4 5.206 3.208 -13.445 1.00 71.33 C ATOM 68 C ILE A 4 6.409 3.937 -14.033 1.00 71.42 C ATOM 69 O ILE A 4 6.753 5.038 -13.601 1.00 52.21 O ATOM 70 CB ILE A 4 3.918 3.917 -13.900 1.00 74.15 C ATOM 71 CG1 ILE A 4 2.696 3.285 -13.227 1.00 62.12 C ATOM 72 CG2 ILE A 4 3.785 3.858 -15.414 1.00 30.41 C ATOM 73 CD1 ILE A 4 1.389 3.944 -13.607 1.00 11.41 C ATOM 0 H ILE A 4 5.734 3.948 -11.557 1.00 32.41 H new ATOM 0 HA ILE A 4 5.193 2.181 -13.809 1.00 71.33 H new ATOM 0 HB ILE A 4 3.974 4.964 -13.601 1.00 74.15 H new ATOM 0 HG12 ILE A 4 2.651 2.229 -13.492 1.00 62.12 H new ATOM 0 HG13 ILE A 4 2.819 3.338 -12.145 1.00 62.12 H new ATOM 0 HG21 ILE A 4 2.869 4.364 -15.719 1.00 30.41 H new ATOM 0 HG22 ILE A 4 4.642 4.350 -15.874 1.00 30.41 H new ATOM 0 HG23 ILE A 4 3.749 2.817 -15.736 1.00 30.41 H new ATOM 0 HD11 ILE A 4 0.567 3.445 -13.094 1.00 11.41 H new ATOM 0 HD12 ILE A 4 1.413 4.995 -13.317 1.00 11.41 H new ATOM 0 HD13 ILE A 4 1.243 3.868 -14.685 1.00 11.41 H new ATOM 144 N THR A 8 8.478 7.145 -8.602 1.00 22.11 N ATOM 145 CA THR A 8 7.612 7.168 -7.430 1.00 25.22 C ATOM 146 C THR A 8 6.792 8.451 -7.377 1.00 43.01 C ATOM 147 O THR A 8 6.854 9.277 -8.288 1.00 74.23 O ATOM 148 CB THR A 8 8.425 7.037 -6.128 1.00 3.42 C ATOM 149 OG1 THR A 8 9.789 6.729 -6.431 1.00 13.10 O ATOM 150 CG2 THR A 8 7.841 5.953 -5.233 1.00 53.44 C ATOM 0 HA THR A 8 6.940 6.314 -7.517 1.00 25.22 H new ATOM 0 HB THR A 8 8.378 7.988 -5.598 1.00 3.42 H new ATOM 0 HG1 THR A 8 9.947 6.853 -7.390 1.00 13.10 H new ATOM 0 HG21 THR A 8 8.431 5.878 -4.320 1.00 53.44 H new ATOM 0 HG22 THR A 8 6.811 6.206 -4.980 1.00 53.44 H new ATOM 0 HG23 THR A 8 7.862 4.998 -5.758 1.00 53.44 H new ATOM 158 N TRP A 9 6.025 8.614 -6.304 1.00 71.44 N ATOM 159 CA TRP A 9 5.193 9.800 -6.134 1.00 31.23 C ATOM 160 C TRP A 9 4.435 9.746 -4.812 1.00 71.24 C ATOM 161 O TRP A 9 4.203 10.775 -4.177 1.00 51.54 O ATOM 162 CB TRP A 9 4.206 9.928 -7.296 1.00 74.52 C ATOM 163 CG TRP A 9 3.570 8.627 -7.682 1.00 41.23 C ATOM 164 CD1 TRP A 9 2.603 7.952 -6.992 1.00 54.12 C ATOM 165 CD2 TRP A 9 3.857 7.844 -8.845 1.00 40.14 C ATOM 166 NE1 TRP A 9 2.271 6.797 -7.658 1.00 15.22 N ATOM 167 CE2 TRP A 9 3.026 6.707 -8.798 1.00 51.12 C ATOM 168 CE3 TRP A 9 4.733 7.993 -9.923 1.00 43.43 C ATOM 169 CZ2 TRP A 9 3.049 5.728 -9.787 1.00 22.35 C ATOM 170 CZ3 TRP A 9 4.754 7.020 -10.904 1.00 42.10 C ATOM 171 CH2 TRP A 9 3.916 5.900 -10.831 1.00 10.22 C ATOM 0 H TRP A 9 5.962 7.941 -5.540 1.00 71.44 H new ATOM 0 HA TRP A 9 5.846 10.673 -6.124 1.00 31.23 H new ATOM 0 HB2 TRP A 9 3.426 10.639 -7.024 1.00 74.52 H new ATOM 0 HB3 TRP A 9 4.726 10.341 -8.161 1.00 74.52 H new ATOM 0 HD1 TRP A 9 2.164 8.278 -6.061 1.00 54.12 H new ATOM 0 HE1 TRP A 9 1.575 6.117 -7.353 1.00 15.22 H new ATOM 0 HE3 TRP A 9 5.382 8.853 -9.989 1.00 43.43 H new ATOM 0 HZ2 TRP A 9 2.405 4.863 -9.732 1.00 22.35 H new ATOM 0 HZ3 TRP A 9 5.428 7.125 -11.741 1.00 42.10 H new ATOM 0 HH2 TRP A 9 3.955 5.158 -11.614 1.00 10.22 H new ATOM 182 N ARG A 10 4.051 8.541 -4.402 1.00 15.41 N ATOM 183 CA ARG A 10 3.319 8.355 -3.155 1.00 63.43 C ATOM 184 C ARG A 10 1.955 9.037 -3.219 1.00 23.11 C ATOM 185 O ARG A 10 1.860 10.264 -3.174 1.00 2.32 O ATOM 186 CB ARG A 10 4.124 8.908 -1.979 1.00 14.11 C ATOM 187 CG ARG A 10 3.586 8.488 -0.621 1.00 21.01 C ATOM 188 CD ARG A 10 2.811 9.613 0.045 1.00 75.32 C ATOM 189 NE ARG A 10 2.825 9.501 1.501 1.00 11.51 N ATOM 190 CZ ARG A 10 3.912 9.688 2.242 1.00 52.11 C ATOM 191 NH1 ARG A 10 5.066 9.993 1.666 1.00 42.42 N1+ ATOM 192 NH2 ARG A 10 3.846 9.569 3.562 1.00 54.31 N ATOM 0 H ARG A 10 4.235 7.679 -4.916 1.00 15.41 H new ATOM 0 HA ARG A 10 3.165 7.286 -3.009 1.00 63.43 H new ATOM 0 HB2 ARG A 10 5.158 8.575 -2.069 1.00 14.11 H new ATOM 0 HB3 ARG A 10 4.133 9.996 -2.036 1.00 14.11 H new ATOM 0 HG2 ARG A 10 2.939 7.619 -0.738 1.00 21.01 H new ATOM 0 HG3 ARG A 10 4.413 8.185 0.021 1.00 21.01 H new ATOM 0 HD2 ARG A 10 3.239 10.571 -0.249 1.00 75.32 H new ATOM 0 HD3 ARG A 10 1.780 9.602 -0.309 1.00 75.32 H new ATOM 0 HE ARG A 10 1.953 9.266 1.975 1.00 11.51 H new ATOM 0 HH11 ARG A 10 5.121 10.085 0.652 1.00 42.42 H new ATOM 0 HH12 ARG A 10 5.899 10.136 2.237 1.00 42.42 H new ATOM 0 HH21 ARG A 10 2.960 9.334 4.009 1.00 54.31 H new ATOM 0 HH22 ARG A 10 4.681 9.713 4.129 1.00 54.31 H new ATOM 206 N THR A 11 0.902 8.234 -3.324 1.00 21.04 N ATOM 207 CA THR A 11 -0.455 8.759 -3.397 1.00 13.24 C ATOM 208 C THR A 11 -1.244 8.419 -2.136 1.00 61.00 C ATOM 209 O THR A 11 -2.008 9.242 -1.631 1.00 23.33 O ATOM 210 CB THR A 11 -1.208 8.208 -4.623 1.00 55.54 C ATOM 211 OG1 THR A 11 -2.597 8.544 -4.537 1.00 10.33 O ATOM 212 CG2 THR A 11 -1.052 6.698 -4.719 1.00 25.31 C ATOM 0 H THR A 11 0.963 7.216 -3.360 1.00 21.04 H new ATOM 0 HA THR A 11 -0.369 9.842 -3.490 1.00 13.24 H new ATOM 0 HB THR A 11 -0.780 8.660 -5.518 1.00 55.54 H new ATOM 0 HG1 THR A 11 -3.068 8.191 -5.321 1.00 10.33 H new ATOM 0 HG21 THR A 11 -1.592 6.331 -5.592 1.00 25.31 H new ATOM 0 HG22 THR A 11 0.004 6.447 -4.814 1.00 25.31 H new ATOM 0 HG23 THR A 11 -1.457 6.233 -3.820 1.00 25.31 H new ATOM 246 N GLN A 13 -1.268 5.756 1.723 1.00 43.14 N ATOM 247 CA GLN A 13 -0.427 5.334 2.838 1.00 11.11 C ATOM 248 C GLN A 13 -0.208 3.825 2.815 1.00 14.44 C ATOM 249 O GLN A 13 -0.916 3.074 3.485 1.00 41.43 O ATOM 250 CB GLN A 13 -1.062 5.748 4.167 1.00 72.13 C ATOM 251 CG GLN A 13 -0.776 7.190 4.555 1.00 34.30 C ATOM 252 CD GLN A 13 -0.164 7.311 5.936 1.00 55.41 C ATOM 253 OE1 GLN A 13 0.918 7.876 6.100 1.00 41.13 O ATOM 254 NE2 GLN A 13 -0.853 6.781 6.939 1.00 22.21 N ATOM 0 HA GLN A 13 0.541 5.825 2.736 1.00 11.11 H new ATOM 0 HB2 GLN A 13 -2.141 5.604 4.105 1.00 72.13 H new ATOM 0 HB3 GLN A 13 -0.697 5.089 4.955 1.00 72.13 H new ATOM 0 HG2 GLN A 13 -0.101 7.633 3.822 1.00 34.30 H new ATOM 0 HG3 GLN A 13 -1.703 7.762 4.521 1.00 34.30 H new ATOM 0 HE21 GLN A 13 -1.746 6.322 6.758 1.00 22.21 H new ATOM 0 HE22 GLN A 13 -0.490 6.833 7.891 1.00 22.21 H new ATOM 263 N CYS A 14 0.779 3.389 2.039 1.00 74.43 N ATOM 264 CA CYS A 14 1.092 1.969 1.927 1.00 61.11 C ATOM 265 C CYS A 14 1.277 1.342 3.305 1.00 74.43 C ATOM 266 O CYS A 14 0.597 0.377 3.654 1.00 21.50 O ATOM 267 CB CYS A 14 2.358 1.770 1.091 1.00 32.13 C ATOM 268 SG CYS A 14 2.348 0.257 0.075 1.00 52.11 S ATOM 0 H CYS A 14 1.375 3.998 1.479 1.00 74.43 H new ATOM 0 HA CYS A 14 0.255 1.476 1.432 1.00 61.11 H new ATOM 0 HB2 CYS A 14 2.488 2.633 0.438 1.00 32.13 H new ATOM 0 HB3 CYS A 14 3.220 1.742 1.758 1.00 32.13 H new ATOM 0 HG CYS A 14 3.458 0.178 -0.597 1.00 52.11 H new