USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 193 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 5 CYS SG : rot -144:sc= 0.345 USER MOD Set 1.2: A 9 CYS SG : rot -151:sc= 0.4 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -1.61 X(o=-1.1,f=-0.95) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -0.267 X(o=-1.1,f=-1.5) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -172:sc=-0.00307 (180deg=-0.0855) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0154 USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -80:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 2 11.511 -1.832 1.411 1.00 0.48 N ATOM 28 CA PRO A 2 10.355 -1.265 0.721 1.00 0.37 C ATOM 29 C PRO A 2 9.074 -1.426 1.528 1.00 0.31 C ATOM 30 O PRO A 2 9.012 -2.212 2.475 1.00 0.43 O ATOM 31 CB PRO A 2 10.283 -2.086 -0.564 1.00 0.45 C ATOM 32 CG PRO A 2 10.829 -3.419 -0.179 1.00 0.58 C ATOM 33 CD PRO A 2 11.887 -3.151 0.865 1.00 0.63 C ATOM 0 HA PRO A 2 10.456 -0.193 0.554 1.00 0.37 H new ATOM 0 HB2 PRO A 2 9.259 -2.166 -0.929 1.00 0.45 H new ATOM 0 HB3 PRO A 2 10.871 -1.630 -1.361 1.00 0.45 H new ATOM 0 HG2 PRO A 2 10.044 -4.062 0.218 1.00 0.58 H new ATOM 0 HG3 PRO A 2 11.254 -3.931 -1.043 1.00 0.58 H new ATOM 0 HD2 PRO A 2 11.890 -3.919 1.639 1.00 0.63 H new ATOM 0 HD3 PRO A 2 12.886 -3.134 0.428 1.00 0.63 H new ATOM 41 N PHE A 3 8.064 -0.669 1.150 1.00 0.19 N ATOM 42 CA PHE A 3 6.759 -0.750 1.772 1.00 0.16 C ATOM 43 C PHE A 3 5.859 -1.635 0.926 1.00 0.15 C ATOM 44 O PHE A 3 5.233 -1.173 -0.026 1.00 0.18 O ATOM 45 CB PHE A 3 6.153 0.646 1.914 1.00 0.14 C ATOM 46 CG PHE A 3 6.944 1.558 2.804 1.00 0.15 C ATOM 47 CD1 PHE A 3 7.910 2.402 2.280 1.00 0.14 C ATOM 48 CD2 PHE A 3 6.718 1.569 4.169 1.00 0.22 C ATOM 49 CE1 PHE A 3 8.636 3.240 3.104 1.00 0.17 C ATOM 50 CE2 PHE A 3 7.440 2.404 4.998 1.00 0.25 C ATOM 51 CZ PHE A 3 8.401 3.242 4.465 1.00 0.21 C ATOM 0 H PHE A 3 8.126 0.021 0.401 1.00 0.19 H new ATOM 0 HA PHE A 3 6.857 -1.181 2.768 1.00 0.16 H new ATOM 0 HB2 PHE A 3 6.070 1.099 0.926 1.00 0.14 H new ATOM 0 HB3 PHE A 3 5.141 0.555 2.309 1.00 0.14 H new ATOM 0 HD1 PHE A 3 8.097 2.405 1.216 1.00 0.14 H new ATOM 0 HD2 PHE A 3 5.968 0.917 4.591 1.00 0.22 H new ATOM 0 HE1 PHE A 3 9.387 3.893 2.684 1.00 0.17 H new ATOM 0 HE2 PHE A 3 7.254 2.402 6.062 1.00 0.25 H new ATOM 0 HZ PHE A 3 8.967 3.897 5.111 1.00 0.21 H new ATOM 80 N CYS A 5 2.687 -4.130 0.213 1.00 0.13 N ATOM 81 CA CYS A 5 1.334 -4.460 0.625 1.00 0.18 C ATOM 82 C CYS A 5 1.282 -5.915 1.086 1.00 0.29 C ATOM 83 O CYS A 5 1.878 -6.789 0.459 1.00 0.33 O ATOM 84 CB CYS A 5 0.358 -4.223 -0.529 1.00 0.13 C ATOM 85 SG CYS A 5 -1.356 -4.657 -0.156 1.00 0.20 S ATOM 0 HA CYS A 5 1.041 -3.817 1.455 1.00 0.18 H new ATOM 0 HB2 CYS A 5 0.400 -3.172 -0.815 1.00 0.13 H new ATOM 0 HB3 CYS A 5 0.687 -4.801 -1.392 1.00 0.13 H new ATOM 0 HG CYS A 5 -1.918 -5.157 -1.217 1.00 0.20 H new ATOM 90 N THR A 6 0.593 -6.167 2.188 1.00 0.42 N ATOM 91 CA THR A 6 0.499 -7.513 2.733 1.00 0.57 C ATOM 92 C THR A 6 -0.954 -7.968 2.824 1.00 0.46 C ATOM 93 O THR A 6 -1.343 -8.677 3.755 1.00 0.49 O ATOM 94 CB THR A 6 1.164 -7.594 4.123 1.00 0.85 C ATOM 95 OG1 THR A 6 0.725 -6.501 4.943 1.00 1.31 O ATOM 96 CG2 THR A 6 2.682 -7.565 4.005 1.00 1.22 C ATOM 0 H THR A 6 0.091 -5.458 2.722 1.00 0.42 H new ATOM 0 HA THR A 6 1.029 -8.179 2.053 1.00 0.57 H new ATOM 0 HB THR A 6 0.870 -8.537 4.584 1.00 0.85 H new ATOM 0 HG1 THR A 6 1.151 -6.561 5.824 1.00 1.31 H new ATOM 0 HG21 THR A 6 3.125 -7.623 4.999 1.00 1.22 H new ATOM 0 HG22 THR A 6 3.017 -8.413 3.408 1.00 1.22 H new ATOM 0 HG23 THR A 6 2.992 -6.638 3.523 1.00 1.22 H new ATOM 104 N TRP A 7 -1.756 -7.564 1.847 1.00 0.44 N ATOM 105 CA TRP A 7 -3.169 -7.901 1.841 1.00 0.38 C ATOM 106 C TRP A 7 -3.387 -9.269 1.199 1.00 0.51 C ATOM 107 O TRP A 7 -3.698 -9.368 0.012 1.00 0.61 O ATOM 108 CB TRP A 7 -3.967 -6.834 1.091 1.00 0.39 C ATOM 109 CG TRP A 7 -5.424 -6.838 1.424 1.00 0.42 C ATOM 110 CD1 TRP A 7 -6.381 -7.667 0.921 1.00 0.49 C ATOM 111 CD2 TRP A 7 -6.091 -5.958 2.333 1.00 0.51 C ATOM 112 NE1 TRP A 7 -7.604 -7.365 1.469 1.00 0.57 N ATOM 113 CE2 TRP A 7 -7.451 -6.315 2.339 1.00 0.59 C ATOM 114 CE3 TRP A 7 -5.665 -4.905 3.144 1.00 0.62 C ATOM 115 CZ2 TRP A 7 -8.389 -5.654 3.127 1.00 0.73 C ATOM 116 CZ3 TRP A 7 -6.596 -4.249 3.924 1.00 0.78 C ATOM 117 CH2 TRP A 7 -7.944 -4.624 3.911 1.00 0.82 C ATOM 0 H TRP A 7 -1.451 -7.004 1.051 1.00 0.44 H new ATOM 0 HA TRP A 7 -3.519 -7.939 2.872 1.00 0.38 H new ATOM 0 HB2 TRP A 7 -3.552 -5.853 1.321 1.00 0.39 H new ATOM 0 HB3 TRP A 7 -3.847 -6.988 0.019 1.00 0.39 H new ATOM 0 HD1 TRP A 7 -6.204 -8.448 0.197 1.00 0.49 H new ATOM 0 HE1 TRP A 7 -8.481 -7.843 1.263 1.00 0.57 H new ATOM 0 HE3 TRP A 7 -4.626 -4.609 3.161 1.00 0.62 H new ATOM 0 HZ2 TRP A 7 -9.430 -5.943 3.120 1.00 0.73 H new ATOM 0 HZ3 TRP A 7 -6.278 -3.432 4.555 1.00 0.78 H new ATOM 0 HH2 TRP A 7 -8.648 -4.090 4.532 1.00 0.82 H new ATOM 146 N CYS A 9 -2.100 -9.744 -2.206 1.00 0.41 N ATOM 147 CA CYS A 9 -1.662 -8.575 -2.945 1.00 0.30 C ATOM 148 C CYS A 9 -0.377 -8.041 -2.325 1.00 0.26 C ATOM 149 O CYS A 9 -0.334 -7.778 -1.122 1.00 0.34 O ATOM 150 CB CYS A 9 -2.753 -7.508 -2.914 1.00 0.29 C ATOM 151 SG CYS A 9 -2.251 -5.916 -3.596 1.00 0.23 S ATOM 0 HA CYS A 9 -1.470 -8.845 -3.983 1.00 0.30 H new ATOM 0 HB2 CYS A 9 -3.617 -7.872 -3.469 1.00 0.29 H new ATOM 0 HB3 CYS A 9 -3.075 -7.363 -1.883 1.00 0.29 H new ATOM 0 HG CYS A 9 -2.923 -4.965 -3.018 1.00 0.23 H new ATOM 156 N GLY A 10 0.667 -7.898 -3.131 1.00 0.25 N ATOM 157 CA GLY A 10 1.953 -7.508 -2.598 1.00 0.27 C ATOM 158 C GLY A 10 2.720 -6.570 -3.502 1.00 0.21 C ATOM 159 O GLY A 10 3.813 -6.895 -3.963 1.00 0.30 O ATOM 0 H GLY A 10 0.645 -8.045 -4.140 1.00 0.25 H new ATOM 0 HA2 GLY A 10 1.806 -7.028 -1.630 1.00 0.27 H new ATOM 0 HA3 GLY A 10 2.551 -8.402 -2.423 1.00 0.27 H new ATOM 163 N LYS A 11 2.148 -5.408 -3.767 1.00 0.17 N ATOM 164 CA LYS A 11 2.853 -4.370 -4.503 1.00 0.16 C ATOM 165 C LYS A 11 3.843 -3.671 -3.580 1.00 0.16 C ATOM 166 O LYS A 11 3.530 -3.399 -2.420 1.00 0.21 O ATOM 167 CB LYS A 11 1.862 -3.358 -5.080 1.00 0.24 C ATOM 168 CG LYS A 11 0.923 -3.944 -6.120 1.00 0.75 C ATOM 169 CD LYS A 11 -0.081 -2.911 -6.599 1.00 0.58 C ATOM 170 CE LYS A 11 -1.032 -3.488 -7.635 1.00 1.49 C ATOM 171 NZ LYS A 11 -0.334 -3.848 -8.897 1.00 2.05 N1+ ATOM 0 H LYS A 11 1.200 -5.159 -3.485 1.00 0.17 H new ATOM 0 HA LYS A 11 3.396 -4.828 -5.330 1.00 0.16 H new ATOM 0 HB2 LYS A 11 1.271 -2.938 -4.266 1.00 0.24 H new ATOM 0 HB3 LYS A 11 2.418 -2.535 -5.529 1.00 0.24 H new ATOM 0 HG2 LYS A 11 1.500 -4.314 -6.967 1.00 0.75 H new ATOM 0 HG3 LYS A 11 0.395 -4.799 -5.697 1.00 0.75 H new ATOM 0 HD2 LYS A 11 -0.652 -2.538 -5.749 1.00 0.58 H new ATOM 0 HD3 LYS A 11 0.449 -2.059 -7.026 1.00 0.58 H new ATOM 0 HE2 LYS A 11 -1.519 -4.373 -7.226 1.00 1.49 H new ATOM 0 HE3 LYS A 11 -1.817 -2.763 -7.850 1.00 1.49 H new ATOM 0 HZ1 LYS A 11 -1.035 -4.109 -9.619 1.00 2.05 H new ATOM 0 HZ2 LYS A 11 0.221 -3.034 -9.231 1.00 2.05 H new ATOM 0 HZ3 LYS A 11 0.301 -4.653 -8.725 1.00 2.05 H new ATOM 185 N ARG A 12 5.040 -3.408 -4.084 1.00 0.14 N ATOM 186 CA ARG A 12 6.077 -2.762 -3.290 1.00 0.17 C ATOM 187 C ARG A 12 6.169 -1.277 -3.615 1.00 0.15 C ATOM 188 O ARG A 12 6.195 -0.883 -4.781 1.00 0.24 O ATOM 189 CB ARG A 12 7.428 -3.437 -3.529 1.00 0.26 C ATOM 190 CG ARG A 12 7.473 -4.884 -3.067 1.00 0.83 C ATOM 191 CD ARG A 12 8.795 -5.548 -3.424 1.00 0.78 C ATOM 192 NE ARG A 12 8.888 -6.902 -2.878 1.00 1.85 N ATOM 193 CZ ARG A 12 9.153 -7.988 -3.606 1.00 2.32 C ATOM 194 NH1 ARG A 12 9.310 -7.898 -4.923 1.00 2.15 N1+ ATOM 195 NH2 ARG A 12 9.245 -9.171 -3.015 1.00 3.36 N ATOM 0 H ARG A 12 5.318 -3.632 -5.040 1.00 0.14 H new ATOM 0 HA ARG A 12 5.810 -2.866 -2.238 1.00 0.17 H new ATOM 0 HB2 ARG A 12 7.662 -3.396 -4.593 1.00 0.26 H new ATOM 0 HB3 ARG A 12 8.203 -2.874 -3.010 1.00 0.26 H new ATOM 0 HG2 ARG A 12 7.324 -4.926 -1.988 1.00 0.83 H new ATOM 0 HG3 ARG A 12 6.653 -5.438 -3.524 1.00 0.83 H new ATOM 0 HD2 ARG A 12 8.902 -5.585 -4.508 1.00 0.78 H new ATOM 0 HD3 ARG A 12 9.619 -4.945 -3.043 1.00 0.78 H new ATOM 0 HE ARG A 12 8.741 -7.024 -1.876 1.00 1.85 H new ATOM 0 HH11 ARG A 12 9.228 -6.993 -5.386 1.00 2.15 H new ATOM 0 HH12 ARG A 12 9.512 -8.734 -5.471 1.00 2.15 H new ATOM 0 HH21 ARG A 12 9.113 -9.249 -2.007 1.00 3.36 H new ATOM 0 HH22 ARG A 12 9.447 -10.003 -3.569 1.00 3.36 H new ATOM 209 N PHE A 13 6.210 -0.459 -2.575 1.00 0.10 N ATOM 210 CA PHE A 13 6.285 0.985 -2.726 1.00 0.10 C ATOM 211 C PHE A 13 7.503 1.522 -1.994 1.00 0.12 C ATOM 212 O PHE A 13 7.983 0.911 -1.047 1.00 0.18 O ATOM 213 CB PHE A 13 5.016 1.629 -2.170 1.00 0.12 C ATOM 214 CG PHE A 13 3.767 1.071 -2.777 1.00 0.14 C ATOM 215 CD1 PHE A 13 3.271 1.591 -3.958 1.00 0.19 C ATOM 216 CD2 PHE A 13 3.083 0.039 -2.160 1.00 0.16 C ATOM 217 CE1 PHE A 13 2.114 1.092 -4.515 1.00 0.22 C ATOM 218 CE2 PHE A 13 1.925 -0.466 -2.712 1.00 0.20 C ATOM 219 CZ PHE A 13 1.472 0.013 -3.911 1.00 0.21 C ATOM 0 H PHE A 13 6.192 -0.776 -1.606 1.00 0.10 H new ATOM 0 HA PHE A 13 6.375 1.228 -3.785 1.00 0.10 H new ATOM 0 HB2 PHE A 13 4.985 1.486 -1.090 1.00 0.12 H new ATOM 0 HB3 PHE A 13 5.052 2.704 -2.348 1.00 0.12 H new ATOM 0 HD1 PHE A 13 3.796 2.397 -4.449 1.00 0.19 H new ATOM 0 HD2 PHE A 13 3.460 -0.375 -1.237 1.00 0.16 H new ATOM 0 HE1 PHE A 13 1.708 1.534 -5.413 1.00 0.22 H new ATOM 0 HE2 PHE A 13 1.375 -1.240 -2.198 1.00 0.20 H new ATOM 0 HZ PHE A 13 0.618 -0.445 -4.388 1.00 0.21 H new ATOM 229 N THR A 14 8.013 2.656 -2.440 1.00 0.15 N ATOM 230 CA THR A 14 9.172 3.262 -1.808 1.00 0.17 C ATOM 231 C THR A 14 8.739 4.296 -0.765 1.00 0.13 C ATOM 232 O THR A 14 9.568 4.914 -0.095 1.00 0.24 O ATOM 233 CB THR A 14 10.072 3.926 -2.868 1.00 0.28 C ATOM 234 OG1 THR A 14 10.120 3.094 -4.038 1.00 0.85 O ATOM 235 CG2 THR A 14 11.487 4.131 -2.345 1.00 0.95 C ATOM 0 H THR A 14 7.644 3.176 -3.236 1.00 0.15 H new ATOM 0 HA THR A 14 9.737 2.478 -1.305 1.00 0.17 H new ATOM 0 HB THR A 14 9.650 4.901 -3.110 1.00 0.28 H new ATOM 0 HG1 THR A 14 10.690 3.514 -4.715 1.00 0.85 H new ATOM 0 HG21 THR A 14 12.096 4.601 -3.117 1.00 0.95 H new ATOM 0 HG22 THR A 14 11.460 4.772 -1.464 1.00 0.95 H new ATOM 0 HG23 THR A 14 11.920 3.167 -2.079 1.00 0.95 H new ATOM 243 N ARG A 15 7.429 4.467 -0.621 1.00 0.13 N ATOM 244 CA ARG A 15 6.876 5.451 0.304 1.00 0.18 C ATOM 245 C ARG A 15 5.693 4.861 1.064 1.00 0.14 C ATOM 246 O ARG A 15 4.833 4.195 0.479 1.00 0.13 O ATOM 247 CB ARG A 15 6.422 6.702 -0.457 1.00 0.31 C ATOM 248 CG ARG A 15 7.536 7.408 -1.215 1.00 0.38 C ATOM 249 CD ARG A 15 7.046 8.699 -1.849 1.00 0.91 C ATOM 250 NE ARG A 15 8.106 9.382 -2.582 1.00 1.61 N ATOM 251 CZ ARG A 15 8.144 10.696 -2.782 1.00 2.07 C ATOM 252 NH1 ARG A 15 7.181 11.473 -2.300 1.00 1.87 N1+ ATOM 253 NH2 ARG A 15 9.143 11.234 -3.471 1.00 3.12 N ATOM 0 H ARG A 15 6.727 3.934 -1.135 1.00 0.13 H new ATOM 0 HA ARG A 15 7.655 5.727 1.014 1.00 0.18 H new ATOM 0 HB2 ARG A 15 5.639 6.421 -1.162 1.00 0.31 H new ATOM 0 HB3 ARG A 15 5.978 7.403 0.250 1.00 0.31 H new ATOM 0 HG2 ARG A 15 8.360 7.625 -0.535 1.00 0.38 H new ATOM 0 HG3 ARG A 15 7.927 6.747 -1.988 1.00 0.38 H new ATOM 0 HD2 ARG A 15 6.220 8.480 -2.525 1.00 0.91 H new ATOM 0 HD3 ARG A 15 6.657 9.359 -1.074 1.00 0.91 H new ATOM 0 HE ARG A 15 8.864 8.817 -2.965 1.00 1.61 H new ATOM 0 HH11 ARG A 15 6.409 11.062 -1.775 1.00 1.87 H new ATOM 0 HH12 ARG A 15 7.213 12.481 -2.455 1.00 1.87 H new ATOM 0 HH21 ARG A 15 9.882 10.639 -3.847 1.00 3.12 H new ATOM 0 HH22 ARG A 15 9.172 12.242 -3.624 1.00 3.12 H new ATOM 267 N SER A 16 5.653 5.115 2.369 1.00 0.15 N ATOM 268 CA SER A 16 4.584 4.613 3.222 1.00 0.14 C ATOM 269 C SER A 16 3.257 5.280 2.877 1.00 0.12 C ATOM 270 O SER A 16 2.198 4.662 2.968 1.00 0.15 O ATOM 271 CB SER A 16 4.933 4.858 4.688 1.00 0.22 C ATOM 272 OG SER A 16 5.415 6.177 4.874 1.00 1.22 O ATOM 0 H SER A 16 6.354 5.669 2.860 1.00 0.15 H new ATOM 0 HA SER A 16 4.479 3.541 3.053 1.00 0.14 H new ATOM 0 HB2 SER A 16 4.052 4.697 5.309 1.00 0.22 H new ATOM 0 HB3 SER A 16 5.687 4.141 5.012 1.00 0.22 H new ATOM 0 HG SER A 16 5.632 6.316 5.820 1.00 1.22 H new ATOM 278 N ASP A 17 3.330 6.547 2.480 1.00 0.14 N ATOM 279 CA ASP A 17 2.153 7.286 2.037 1.00 0.19 C ATOM 280 C ASP A 17 1.579 6.669 0.771 1.00 0.16 C ATOM 281 O ASP A 17 0.370 6.668 0.563 1.00 0.18 O ATOM 282 CB ASP A 17 2.487 8.761 1.785 1.00 0.28 C ATOM 283 CG ASP A 17 2.649 9.565 3.062 1.00 1.40 C ATOM 284 OD1 ASP A 17 1.649 10.139 3.542 1.00 2.04 O ATOM 285 OD2 ASP A 17 3.781 9.639 3.587 1.00 2.15 O1- ATOM 0 H ASP A 17 4.196 7.085 2.456 1.00 0.14 H new ATOM 0 HA ASP A 17 1.410 7.229 2.833 1.00 0.19 H new ATOM 0 HB2 ASP A 17 3.407 8.824 1.205 1.00 0.28 H new ATOM 0 HB3 ASP A 17 1.698 9.207 1.180 1.00 0.28 H new ATOM 290 N GLU A 18 2.457 6.135 -0.067 1.00 0.15 N ATOM 291 CA GLU A 18 2.042 5.486 -1.300 1.00 0.16 C ATOM 292 C GLU A 18 1.448 4.116 -1.008 1.00 0.11 C ATOM 293 O GLU A 18 0.515 3.683 -1.681 1.00 0.13 O ATOM 294 CB GLU A 18 3.223 5.363 -2.259 1.00 0.25 C ATOM 295 CG GLU A 18 3.633 6.684 -2.886 1.00 0.40 C ATOM 296 CD GLU A 18 2.662 7.153 -3.954 1.00 1.31 C ATOM 297 OE1 GLU A 18 2.830 6.749 -5.124 1.00 2.28 O ATOM 298 OE2 GLU A 18 1.737 7.929 -3.639 1.00 1.61 O1- ATOM 0 H GLU A 18 3.465 6.139 0.087 1.00 0.15 H new ATOM 0 HA GLU A 18 1.275 6.099 -1.772 1.00 0.16 H new ATOM 0 HB2 GLU A 18 4.075 4.944 -1.723 1.00 0.25 H new ATOM 0 HB3 GLU A 18 2.967 4.658 -3.050 1.00 0.25 H new ATOM 0 HG2 GLU A 18 3.705 7.444 -2.108 1.00 0.40 H new ATOM 0 HG3 GLU A 18 4.626 6.581 -3.324 1.00 0.40 H new ATOM 305 N LEU A 19 1.989 3.439 -0.001 1.00 0.11 N ATOM 306 CA LEU A 19 1.433 2.166 0.439 1.00 0.12 C ATOM 307 C LEU A 19 0.042 2.370 1.025 1.00 0.12 C ATOM 308 O LEU A 19 -0.888 1.638 0.702 1.00 0.14 O ATOM 309 CB LEU A 19 2.344 1.503 1.471 1.00 0.14 C ATOM 310 CG LEU A 19 1.767 0.244 2.126 1.00 0.15 C ATOM 311 CD1 LEU A 19 1.475 -0.817 1.079 1.00 0.17 C ATOM 312 CD2 LEU A 19 2.720 -0.298 3.178 1.00 0.17 C ATOM 0 H LEU A 19 2.807 3.749 0.523 1.00 0.11 H new ATOM 0 HA LEU A 19 1.359 1.510 -0.428 1.00 0.12 H new ATOM 0 HB2 LEU A 19 3.287 1.245 0.989 1.00 0.14 H new ATOM 0 HB3 LEU A 19 2.573 2.229 2.251 1.00 0.14 H new ATOM 0 HG LEU A 19 0.831 0.513 2.616 1.00 0.15 H new ATOM 0 HD11 LEU A 19 1.066 -1.704 1.564 1.00 0.17 H new ATOM 0 HD12 LEU A 19 0.752 -0.430 0.361 1.00 0.17 H new ATOM 0 HD13 LEU A 19 2.397 -1.080 0.560 1.00 0.17 H new ATOM 0 HD21 LEU A 19 2.292 -1.192 3.631 1.00 0.17 H new ATOM 0 HD22 LEU A 19 3.673 -0.549 2.711 1.00 0.17 H new ATOM 0 HD23 LEU A 19 2.880 0.457 3.947 1.00 0.17 H new ATOM 324 N GLN A 20 -0.089 3.368 1.891 1.00 0.15 N ATOM 325 CA GLN A 20 -1.380 3.721 2.470 1.00 0.19 C ATOM 326 C GLN A 20 -2.362 4.084 1.364 1.00 0.15 C ATOM 327 O GLN A 20 -3.502 3.607 1.334 1.00 0.16 O ATOM 328 CB GLN A 20 -1.218 4.898 3.433 1.00 0.27 C ATOM 329 CG GLN A 20 -2.514 5.345 4.091 1.00 1.15 C ATOM 330 CD GLN A 20 -2.319 6.545 4.994 1.00 1.67 C ATOM 331 OE1 GLN A 20 -1.450 7.386 4.758 1.00 2.11 O ATOM 332 NE2 GLN A 20 -3.129 6.635 6.034 1.00 2.50 N ATOM 0 H GLN A 20 0.687 3.949 2.209 1.00 0.15 H new ATOM 0 HA GLN A 20 -1.767 2.865 3.022 1.00 0.19 H new ATOM 0 HB2 GLN A 20 -0.505 4.622 4.210 1.00 0.27 H new ATOM 0 HB3 GLN A 20 -0.789 5.741 2.891 1.00 0.27 H new ATOM 0 HG2 GLN A 20 -3.245 5.589 3.320 1.00 1.15 H new ATOM 0 HG3 GLN A 20 -2.927 4.520 4.672 1.00 1.15 H new ATOM 0 HE21 GLN A 20 -3.836 5.917 6.194 1.00 2.50 H new ATOM 0 HE22 GLN A 20 -3.048 7.423 6.677 1.00 2.50 H new ATOM 341 N ARG A 21 -1.888 4.920 0.450 1.00 0.15 N ATOM 342 CA ARG A 21 -2.650 5.310 -0.725 1.00 0.19 C ATOM 343 C ARG A 21 -3.149 4.077 -1.463 1.00 0.14 C ATOM 344 O ARG A 21 -4.335 3.958 -1.765 1.00 0.16 O ATOM 345 CB ARG A 21 -1.765 6.151 -1.641 1.00 0.28 C ATOM 346 CG ARG A 21 -2.463 6.716 -2.860 1.00 0.90 C ATOM 347 CD ARG A 21 -1.484 7.522 -3.690 1.00 0.92 C ATOM 348 NE ARG A 21 -2.112 8.162 -4.836 1.00 1.52 N ATOM 349 CZ ARG A 21 -1.443 8.895 -5.720 1.00 1.91 C ATOM 350 NH1 ARG A 21 -0.125 9.039 -5.602 1.00 1.87 N1+ ATOM 351 NH2 ARG A 21 -2.085 9.476 -6.725 1.00 2.78 N ATOM 0 H ARG A 21 -0.963 5.346 0.504 1.00 0.15 H new ATOM 0 HA ARG A 21 -3.514 5.898 -0.416 1.00 0.19 H new ATOM 0 HB2 ARG A 21 -1.350 6.977 -1.063 1.00 0.28 H new ATOM 0 HB3 ARG A 21 -0.925 5.540 -1.972 1.00 0.28 H new ATOM 0 HG2 ARG A 21 -2.880 5.906 -3.459 1.00 0.90 H new ATOM 0 HG3 ARG A 21 -3.297 7.347 -2.552 1.00 0.90 H new ATOM 0 HD2 ARG A 21 -1.022 8.284 -3.062 1.00 0.92 H new ATOM 0 HD3 ARG A 21 -0.684 6.868 -4.038 1.00 0.92 H new ATOM 0 HE ARG A 21 -3.116 8.042 -4.968 1.00 1.52 H new ATOM 0 HH11 ARG A 21 0.371 8.587 -4.834 1.00 1.87 H new ATOM 0 HH12 ARG A 21 0.389 9.601 -6.280 1.00 1.87 H new ATOM 0 HH21 ARG A 21 -3.094 9.361 -6.820 1.00 2.78 H new ATOM 0 HH22 ARG A 21 -1.570 10.038 -7.402 1.00 2.78 H new ATOM 365 N HIS A 22 -2.238 3.146 -1.722 1.00 0.11 N ATOM 366 CA HIS A 22 -2.587 1.905 -2.384 1.00 0.09 C ATOM 367 C HIS A 22 -3.620 1.128 -1.576 1.00 0.11 C ATOM 368 O HIS A 22 -4.582 0.612 -2.132 1.00 0.15 O ATOM 369 CB HIS A 22 -1.340 1.043 -2.617 1.00 0.11 C ATOM 370 CG HIS A 22 -1.672 -0.385 -2.916 1.00 0.11 C ATOM 371 ND1 HIS A 22 -2.071 -0.853 -4.163 1.00 0.18 N ATOM 372 CD2 HIS A 22 -1.776 -1.436 -2.066 1.00 0.11 C ATOM 373 CE1 HIS A 22 -2.420 -2.143 -4.019 1.00 0.21 C ATOM 374 NE2 HIS A 22 -2.252 -2.509 -2.777 1.00 0.15 N ATOM 0 H HIS A 22 -1.251 3.232 -1.481 1.00 0.11 H new ATOM 0 HA HIS A 22 -3.023 2.155 -3.351 1.00 0.09 H new ATOM 0 HB2 HIS A 22 -0.765 1.459 -3.445 1.00 0.11 H new ATOM 0 HB3 HIS A 22 -0.703 1.086 -1.733 1.00 0.11 H new ATOM 0 HD1 HIS A 22 -2.095 -0.315 -5.029 1.00 0.18 H new ATOM 0 HD2 HIS A 22 -1.528 -1.430 -1.015 1.00 0.11 H new ATOM 0 HE1 HIS A 22 -2.784 -2.780 -4.811 1.00 0.21 H new ATOM 382 N LYS A 23 -3.419 1.050 -0.268 1.00 0.13 N ATOM 383 CA LYS A 23 -4.326 0.305 0.594 1.00 0.18 C ATOM 384 C LYS A 23 -5.732 0.882 0.542 1.00 0.17 C ATOM 385 O LYS A 23 -6.708 0.189 0.837 1.00 0.21 O ATOM 386 CB LYS A 23 -3.821 0.275 2.036 1.00 0.26 C ATOM 387 CG LYS A 23 -2.596 -0.605 2.235 1.00 0.57 C ATOM 388 CD LYS A 23 -2.274 -0.778 3.706 1.00 0.99 C ATOM 389 CE LYS A 23 -1.083 -1.700 3.907 1.00 1.50 C ATOM 390 NZ LYS A 23 -0.777 -1.913 5.346 1.00 1.93 N1+ ATOM 0 H LYS A 23 -2.639 1.492 0.218 1.00 0.13 H new ATOM 0 HA LYS A 23 -4.360 -0.719 0.221 1.00 0.18 H new ATOM 0 HB2 LYS A 23 -3.583 1.291 2.350 1.00 0.26 H new ATOM 0 HB3 LYS A 23 -4.622 -0.079 2.685 1.00 0.26 H new ATOM 0 HG2 LYS A 23 -2.769 -1.581 1.781 1.00 0.57 H new ATOM 0 HG3 LYS A 23 -1.741 -0.163 1.723 1.00 0.57 H new ATOM 0 HD2 LYS A 23 -2.063 0.194 4.151 1.00 0.99 H new ATOM 0 HD3 LYS A 23 -3.142 -1.184 4.225 1.00 0.99 H new ATOM 0 HE2 LYS A 23 -1.285 -2.661 3.434 1.00 1.50 H new ATOM 0 HE3 LYS A 23 -0.210 -1.277 3.410 1.00 1.50 H new ATOM 0 HZ1 LYS A 23 0.042 -2.548 5.437 1.00 1.93 H new ATOM 0 HZ2 LYS A 23 -0.558 -1.000 5.793 1.00 1.93 H new ATOM 0 HZ3 LYS A 23 -1.600 -2.341 5.816 1.00 1.93 H new ATOM 404 N ARG A 24 -5.840 2.141 0.129 1.00 0.17 N ATOM 405 CA ARG A 24 -7.142 2.774 -0.031 1.00 0.23 C ATOM 406 C ARG A 24 -7.928 2.144 -1.186 1.00 0.22 C ATOM 407 O ARG A 24 -9.078 2.507 -1.428 1.00 0.33 O ATOM 408 CB ARG A 24 -7.001 4.280 -0.255 1.00 0.34 C ATOM 409 CG ARG A 24 -6.364 5.016 0.910 1.00 0.92 C ATOM 410 CD ARG A 24 -6.432 6.522 0.714 1.00 0.92 C ATOM 411 NE ARG A 24 -7.809 7.011 0.765 1.00 1.57 N ATOM 412 CZ ARG A 24 -8.191 8.213 0.340 1.00 1.89 C ATOM 413 NH1 ARG A 24 -7.313 9.033 -0.226 1.00 1.57 N1+ ATOM 414 NH2 ARG A 24 -9.456 8.590 0.472 1.00 2.84 N ATOM 0 H ARG A 24 -5.046 2.739 -0.099 1.00 0.17 H new ATOM 0 HA ARG A 24 -7.696 2.611 0.894 1.00 0.23 H new ATOM 0 HB2 ARG A 24 -6.403 4.450 -1.151 1.00 0.34 H new ATOM 0 HB3 ARG A 24 -7.987 4.704 -0.445 1.00 0.34 H new ATOM 0 HG2 ARG A 24 -6.871 4.744 1.836 1.00 0.92 H new ATOM 0 HG3 ARG A 24 -5.324 4.707 1.013 1.00 0.92 H new ATOM 0 HD2 ARG A 24 -5.841 7.017 1.485 1.00 0.92 H new ATOM 0 HD3 ARG A 24 -5.988 6.785 -0.246 1.00 0.92 H new ATOM 0 HE ARG A 24 -8.522 6.392 1.151 1.00 1.57 H new ATOM 0 HH11 ARG A 24 -6.342 8.742 -0.336 1.00 1.57 H new ATOM 0 HH12 ARG A 24 -7.610 9.953 -0.550 1.00 1.57 H new ATOM 0 HH21 ARG A 24 -10.134 7.959 0.899 1.00 2.84 H new ATOM 0 HH22 ARG A 24 -9.750 9.511 0.147 1.00 2.84 H new ATOM 428 N THR A 25 -7.308 1.216 -1.909 1.00 0.21 N ATOM 429 CA THR A 25 -8.018 0.456 -2.927 1.00 0.27 C ATOM 430 C THR A 25 -8.682 -0.762 -2.295 1.00 0.26 C ATOM 431 O THR A 25 -9.717 -1.242 -2.766 1.00 0.34 O ATOM 432 CB THR A 25 -7.089 -0.003 -4.072 1.00 0.37 C ATOM 433 OG1 THR A 25 -6.096 -0.912 -3.578 1.00 1.28 O ATOM 434 CG2 THR A 25 -6.405 1.185 -4.730 1.00 1.04 C ATOM 0 H THR A 25 -6.322 0.975 -1.808 1.00 0.21 H new ATOM 0 HA THR A 25 -8.771 1.117 -3.356 1.00 0.27 H new ATOM 0 HB THR A 25 -7.705 -0.509 -4.816 1.00 0.37 H new ATOM 0 HG1 THR A 25 -5.376 -0.407 -3.145 1.00 1.28 H new ATOM 0 HG21 THR A 25 -5.757 0.833 -5.533 1.00 1.04 H new ATOM 0 HG22 THR A 25 -7.159 1.857 -5.140 1.00 1.04 H new ATOM 0 HG23 THR A 25 -5.809 1.718 -3.989 1.00 1.04 H new ATOM 442 N HIS A 26 -8.081 -1.255 -1.215 1.00 0.22 N ATOM 443 CA HIS A 26 -8.643 -2.371 -0.473 1.00 0.25 C ATOM 444 C HIS A 26 -9.721 -1.855 0.466 1.00 0.32 C ATOM 445 O HIS A 26 -10.819 -2.404 0.535 1.00 0.40 O ATOM 446 CB HIS A 26 -7.563 -3.110 0.328 1.00 0.27 C ATOM 447 CG HIS A 26 -6.487 -3.745 -0.503 1.00 0.23 C ATOM 448 ND1 HIS A 26 -6.682 -4.844 -1.332 1.00 0.26 N ATOM 449 CD2 HIS A 26 -5.170 -3.424 -0.611 1.00 0.20 C ATOM 450 CE1 HIS A 26 -5.500 -5.148 -1.902 1.00 0.26 C ATOM 451 NE2 HIS A 26 -4.584 -4.312 -1.487 1.00 0.21 N ATOM 0 H HIS A 26 -7.204 -0.896 -0.837 1.00 0.22 H new ATOM 0 HA HIS A 26 -9.073 -3.077 -1.183 1.00 0.25 H new ATOM 0 HB2 HIS A 26 -7.100 -2.408 1.021 1.00 0.27 H new ATOM 0 HB3 HIS A 26 -8.042 -3.883 0.929 1.00 0.27 H new ATOM 0 HD1 HIS A 26 -7.564 -5.334 -1.482 1.00 0.26 H new ATOM 0 HD2 HIS A 26 -4.670 -2.614 -0.100 1.00 0.20 H new ATOM 0 HE1 HIS A 26 -5.334 -5.959 -2.596 1.00 0.26 H new