USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=8 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 -151:sc= 0.858 USER MOD Set 1.2: A 9 CYS SG : rot -153:sc= 0.402 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -1.1 K(o=0.092,f=-0.61) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -0.0693 K(o=0.092,f=-0.49) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00413 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0509 USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -88:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 2 11.586 -1.636 1.600 1.00 0.48 N ATOM 28 CA PRO A 2 10.439 -1.279 0.767 1.00 0.37 C ATOM 29 C PRO A 2 9.116 -1.594 1.452 1.00 0.31 C ATOM 30 O PRO A 2 8.997 -2.577 2.192 1.00 0.43 O ATOM 31 CB PRO A 2 10.612 -2.143 -0.482 1.00 0.45 C ATOM 32 CG PRO A 2 11.418 -3.310 -0.030 1.00 0.58 C ATOM 33 CD PRO A 2 12.321 -2.796 1.061 1.00 0.63 C ATOM 0 HA PRO A 2 10.409 -0.210 0.554 1.00 0.37 H new ATOM 0 HB2 PRO A 2 9.648 -2.459 -0.881 1.00 0.45 H new ATOM 0 HB3 PRO A 2 11.121 -1.595 -1.275 1.00 0.45 H new ATOM 0 HG2 PRO A 2 10.775 -4.108 0.340 1.00 0.58 H new ATOM 0 HG3 PRO A 2 11.999 -3.725 -0.854 1.00 0.58 H new ATOM 0 HD2 PRO A 2 12.495 -3.552 1.827 1.00 0.63 H new ATOM 0 HD3 PRO A 2 13.297 -2.507 0.671 1.00 0.63 H new ATOM 41 N PHE A 3 8.127 -0.760 1.197 1.00 0.19 N ATOM 42 CA PHE A 3 6.814 -0.917 1.794 1.00 0.16 C ATOM 43 C PHE A 3 5.964 -1.834 0.929 1.00 0.15 C ATOM 44 O PHE A 3 5.564 -1.465 -0.168 1.00 0.18 O ATOM 45 CB PHE A 3 6.146 0.450 1.953 1.00 0.14 C ATOM 46 CG PHE A 3 6.931 1.399 2.812 1.00 0.15 C ATOM 47 CD1 PHE A 3 7.804 2.304 2.238 1.00 0.14 C ATOM 48 CD2 PHE A 3 6.792 1.385 4.190 1.00 0.22 C ATOM 49 CE1 PHE A 3 8.527 3.181 3.023 1.00 0.17 C ATOM 50 CE2 PHE A 3 7.512 2.260 4.980 1.00 0.25 C ATOM 51 CZ PHE A 3 8.382 3.147 4.408 1.00 0.21 C ATOM 0 H PHE A 3 8.209 0.043 0.573 1.00 0.19 H new ATOM 0 HA PHE A 3 6.916 -1.366 2.782 1.00 0.16 H new ATOM 0 HB2 PHE A 3 6.005 0.895 0.968 1.00 0.14 H new ATOM 0 HB3 PHE A 3 5.155 0.314 2.386 1.00 0.14 H new ATOM 0 HD1 PHE A 3 7.922 2.326 1.165 1.00 0.14 H new ATOM 0 HD2 PHE A 3 6.114 0.683 4.652 1.00 0.22 H new ATOM 0 HE1 PHE A 3 9.201 3.890 2.565 1.00 0.17 H new ATOM 0 HE2 PHE A 3 7.388 2.244 6.053 1.00 0.25 H new ATOM 0 HZ PHE A 3 8.955 3.820 5.029 1.00 0.21 H new ATOM 80 N CYS A 5 2.640 -4.231 0.154 1.00 0.13 N ATOM 81 CA CYS A 5 1.242 -4.476 0.463 1.00 0.18 C ATOM 82 C CYS A 5 1.065 -5.896 0.991 1.00 0.29 C ATOM 83 O CYS A 5 1.604 -6.850 0.428 1.00 0.33 O ATOM 84 CB CYS A 5 0.368 -4.257 -0.773 1.00 0.13 C ATOM 85 SG CYS A 5 -1.368 -4.691 -0.521 1.00 0.20 S ATOM 0 HA CYS A 5 0.928 -3.770 1.232 1.00 0.18 H new ATOM 0 HB2 CYS A 5 0.432 -3.211 -1.072 1.00 0.13 H new ATOM 0 HB3 CYS A 5 0.765 -4.849 -1.598 1.00 0.13 H new ATOM 0 HG CYS A 5 -1.892 -5.061 -1.652 1.00 0.20 H new ATOM 90 N THR A 6 0.318 -6.029 2.074 1.00 0.42 N ATOM 91 CA THR A 6 0.126 -7.317 2.716 1.00 0.57 C ATOM 92 C THR A 6 -1.291 -7.846 2.512 1.00 0.46 C ATOM 93 O THR A 6 -1.748 -8.722 3.249 1.00 0.49 O ATOM 94 CB THR A 6 0.430 -7.219 4.221 1.00 0.85 C ATOM 95 OG1 THR A 6 -0.150 -6.021 4.756 1.00 1.31 O ATOM 96 CG2 THR A 6 1.930 -7.219 4.473 1.00 1.22 C ATOM 0 H THR A 6 -0.168 -5.256 2.529 1.00 0.42 H new ATOM 0 HA THR A 6 0.819 -8.017 2.250 1.00 0.57 H new ATOM 0 HB THR A 6 -0.003 -8.088 4.716 1.00 0.85 H new ATOM 0 HG1 THR A 6 0.044 -5.963 5.715 1.00 1.31 H new ATOM 0 HG21 THR A 6 2.119 -7.149 5.544 1.00 1.22 H new ATOM 0 HG22 THR A 6 2.364 -8.142 4.088 1.00 1.22 H new ATOM 0 HG23 THR A 6 2.384 -6.366 3.968 1.00 1.22 H new ATOM 104 N TRP A 7 -1.980 -7.330 1.505 1.00 0.44 N ATOM 105 CA TRP A 7 -3.345 -7.746 1.239 1.00 0.38 C ATOM 106 C TRP A 7 -3.358 -8.880 0.218 1.00 0.51 C ATOM 107 O TRP A 7 -3.569 -8.658 -0.973 1.00 0.61 O ATOM 108 CB TRP A 7 -4.173 -6.566 0.733 1.00 0.39 C ATOM 109 CG TRP A 7 -5.648 -6.757 0.898 1.00 0.42 C ATOM 110 CD1 TRP A 7 -6.456 -7.586 0.178 1.00 0.49 C ATOM 111 CD2 TRP A 7 -6.490 -6.092 1.841 1.00 0.51 C ATOM 112 NE1 TRP A 7 -7.752 -7.482 0.622 1.00 0.57 N ATOM 113 CE2 TRP A 7 -7.799 -6.567 1.642 1.00 0.59 C ATOM 114 CE3 TRP A 7 -6.260 -5.140 2.835 1.00 0.62 C ATOM 115 CZ2 TRP A 7 -8.876 -6.121 2.405 1.00 0.73 C ATOM 116 CZ3 TRP A 7 -7.329 -4.695 3.590 1.00 0.78 C ATOM 117 CH2 TRP A 7 -8.623 -5.186 3.373 1.00 0.82 C ATOM 0 H TRP A 7 -1.617 -6.626 0.863 1.00 0.44 H new ATOM 0 HA TRP A 7 -3.788 -8.105 2.168 1.00 0.38 H new ATOM 0 HB2 TRP A 7 -3.870 -5.665 1.266 1.00 0.39 H new ATOM 0 HB3 TRP A 7 -3.952 -6.403 -0.322 1.00 0.39 H new ATOM 0 HD1 TRP A 7 -6.126 -8.230 -0.624 1.00 0.49 H new ATOM 0 HE1 TRP A 7 -8.549 -8.001 0.253 1.00 0.57 H new ATOM 0 HE3 TRP A 7 -5.265 -4.758 3.011 1.00 0.62 H new ATOM 0 HZ2 TRP A 7 -9.874 -6.499 2.239 1.00 0.73 H new ATOM 0 HZ3 TRP A 7 -7.164 -3.956 4.360 1.00 0.78 H new ATOM 0 HH2 TRP A 7 -9.437 -4.820 3.981 1.00 0.82 H new ATOM 146 N CYS A 9 -2.212 -9.668 -3.218 1.00 0.41 N ATOM 147 CA CYS A 9 -1.628 -8.411 -3.643 1.00 0.30 C ATOM 148 C CYS A 9 -0.425 -8.075 -2.765 1.00 0.26 C ATOM 149 O CYS A 9 -0.518 -8.116 -1.537 1.00 0.34 O ATOM 150 CB CYS A 9 -2.683 -7.308 -3.554 1.00 0.29 C ATOM 151 SG CYS A 9 -2.118 -5.678 -4.079 1.00 0.23 S ATOM 0 HA CYS A 9 -1.288 -8.494 -4.675 1.00 0.30 H new ATOM 0 HB2 CYS A 9 -3.540 -7.594 -4.164 1.00 0.29 H new ATOM 0 HB3 CYS A 9 -3.033 -7.241 -2.524 1.00 0.29 H new ATOM 0 HG CYS A 9 -2.813 -4.762 -3.472 1.00 0.23 H new ATOM 156 N GLY A 10 0.701 -7.756 -3.390 1.00 0.25 N ATOM 157 CA GLY A 10 1.907 -7.474 -2.640 1.00 0.27 C ATOM 158 C GLY A 10 2.812 -6.478 -3.333 1.00 0.21 C ATOM 159 O GLY A 10 4.027 -6.668 -3.385 1.00 0.30 O ATOM 0 H GLY A 10 0.800 -7.688 -4.403 1.00 0.25 H new ATOM 0 HA2 GLY A 10 1.636 -7.088 -1.657 1.00 0.27 H new ATOM 0 HA3 GLY A 10 2.454 -8.403 -2.478 1.00 0.27 H new ATOM 163 N LYS A 11 2.221 -5.418 -3.871 1.00 0.17 N ATOM 164 CA LYS A 11 2.989 -4.373 -4.542 1.00 0.16 C ATOM 165 C LYS A 11 3.962 -3.702 -3.575 1.00 0.16 C ATOM 166 O LYS A 11 3.653 -3.519 -2.396 1.00 0.21 O ATOM 167 CB LYS A 11 2.058 -3.318 -5.147 1.00 0.24 C ATOM 168 CG LYS A 11 1.221 -3.830 -6.307 1.00 0.75 C ATOM 169 CD LYS A 11 0.494 -2.693 -7.010 1.00 0.58 C ATOM 170 CE LYS A 11 -0.330 -3.200 -8.184 1.00 1.49 C ATOM 171 NZ LYS A 11 -1.013 -2.095 -8.908 1.00 2.05 N1+ ATOM 0 H LYS A 11 1.214 -5.258 -3.857 1.00 0.17 H new ATOM 0 HA LYS A 11 3.558 -4.846 -5.342 1.00 0.16 H new ATOM 0 HB2 LYS A 11 1.393 -2.945 -4.368 1.00 0.24 H new ATOM 0 HB3 LYS A 11 2.656 -2.473 -5.488 1.00 0.24 H new ATOM 0 HG2 LYS A 11 1.862 -4.350 -7.019 1.00 0.75 H new ATOM 0 HG3 LYS A 11 0.496 -4.557 -5.942 1.00 0.75 H new ATOM 0 HD2 LYS A 11 -0.157 -2.182 -6.301 1.00 0.58 H new ATOM 0 HD3 LYS A 11 1.219 -1.959 -7.363 1.00 0.58 H new ATOM 0 HE2 LYS A 11 0.318 -3.739 -8.875 1.00 1.49 H new ATOM 0 HE3 LYS A 11 -1.074 -3.911 -7.824 1.00 1.49 H new ATOM 0 HZ1 LYS A 11 -1.563 -2.486 -9.700 1.00 2.05 H new ATOM 0 HZ2 LYS A 11 -1.652 -1.596 -8.257 1.00 2.05 H new ATOM 0 HZ3 LYS A 11 -0.303 -1.429 -9.275 1.00 2.05 H new ATOM 185 N ARG A 12 5.139 -3.348 -4.082 1.00 0.14 N ATOM 186 CA ARG A 12 6.153 -2.678 -3.278 1.00 0.17 C ATOM 187 C ARG A 12 6.156 -1.185 -3.560 1.00 0.15 C ATOM 188 O ARG A 12 5.972 -0.757 -4.703 1.00 0.24 O ATOM 189 CB ARG A 12 7.545 -3.249 -3.562 1.00 0.26 C ATOM 190 CG ARG A 12 7.671 -4.738 -3.299 1.00 0.83 C ATOM 191 CD ARG A 12 9.064 -5.245 -3.645 1.00 0.78 C ATOM 192 NE ARG A 12 9.428 -4.936 -5.028 1.00 1.85 N ATOM 193 CZ ARG A 12 9.818 -5.844 -5.923 1.00 2.32 C ATOM 194 NH1 ARG A 12 9.960 -7.116 -5.575 1.00 2.15 N1+ ATOM 195 NH2 ARG A 12 10.088 -5.469 -7.164 1.00 3.36 N ATOM 0 H ARG A 12 5.414 -3.515 -5.050 1.00 0.14 H new ATOM 0 HA ARG A 12 5.908 -2.848 -2.230 1.00 0.17 H new ATOM 0 HB2 ARG A 12 7.801 -3.052 -4.603 1.00 0.26 H new ATOM 0 HB3 ARG A 12 8.275 -2.720 -2.949 1.00 0.26 H new ATOM 0 HG2 ARG A 12 7.457 -4.944 -2.250 1.00 0.83 H new ATOM 0 HG3 ARG A 12 6.929 -5.277 -3.887 1.00 0.83 H new ATOM 0 HD2 ARG A 12 9.792 -4.797 -2.969 1.00 0.78 H new ATOM 0 HD3 ARG A 12 9.107 -6.323 -3.490 1.00 0.78 H new ATOM 0 HE ARG A 12 9.380 -3.962 -5.327 1.00 1.85 H new ATOM 0 HH11 ARG A 12 9.770 -7.407 -4.616 1.00 2.15 H new ATOM 0 HH12 ARG A 12 10.259 -7.804 -6.267 1.00 2.15 H new ATOM 0 HH21 ARG A 12 9.997 -4.489 -7.432 1.00 3.36 H new ATOM 0 HH22 ARG A 12 10.387 -6.160 -7.852 1.00 3.36 H new ATOM 209 N PHE A 13 6.364 -0.401 -2.516 1.00 0.10 N ATOM 210 CA PHE A 13 6.396 1.047 -2.625 1.00 0.10 C ATOM 211 C PHE A 13 7.621 1.596 -1.908 1.00 0.12 C ATOM 212 O PHE A 13 8.069 1.038 -0.906 1.00 0.18 O ATOM 213 CB PHE A 13 5.128 1.642 -2.012 1.00 0.12 C ATOM 214 CG PHE A 13 3.868 1.092 -2.605 1.00 0.14 C ATOM 215 CD1 PHE A 13 3.315 1.658 -3.738 1.00 0.19 C ATOM 216 CD2 PHE A 13 3.241 0.000 -2.028 1.00 0.16 C ATOM 217 CE1 PHE A 13 2.157 1.144 -4.287 1.00 0.22 C ATOM 218 CE2 PHE A 13 2.086 -0.517 -2.572 1.00 0.20 C ATOM 219 CZ PHE A 13 1.544 0.056 -3.703 1.00 0.21 C ATOM 0 H PHE A 13 6.515 -0.750 -1.570 1.00 0.10 H new ATOM 0 HA PHE A 13 6.448 1.322 -3.679 1.00 0.10 H new ATOM 0 HB2 PHE A 13 5.129 1.453 -0.939 1.00 0.12 H new ATOM 0 HB3 PHE A 13 5.142 2.724 -2.145 1.00 0.12 H new ATOM 0 HD1 PHE A 13 3.793 2.510 -4.198 1.00 0.19 H new ATOM 0 HD2 PHE A 13 3.662 -0.451 -1.142 1.00 0.16 H new ATOM 0 HE1 PHE A 13 1.732 1.594 -5.172 1.00 0.22 H new ATOM 0 HE2 PHE A 13 1.606 -1.369 -2.114 1.00 0.20 H new ATOM 0 HZ PHE A 13 0.639 -0.348 -4.132 1.00 0.21 H new ATOM 229 N THR A 14 8.166 2.684 -2.426 1.00 0.15 N ATOM 230 CA THR A 14 9.321 3.327 -1.816 1.00 0.17 C ATOM 231 C THR A 14 8.877 4.294 -0.717 1.00 0.13 C ATOM 232 O THR A 14 9.681 4.747 0.101 1.00 0.24 O ATOM 233 CB THR A 14 10.143 4.086 -2.880 1.00 0.28 C ATOM 234 OG1 THR A 14 10.388 3.227 -4.000 1.00 0.85 O ATOM 235 CG2 THR A 14 11.474 4.566 -2.315 1.00 0.95 C ATOM 0 H THR A 14 7.826 3.143 -3.271 1.00 0.15 H new ATOM 0 HA THR A 14 9.947 2.552 -1.373 1.00 0.17 H new ATOM 0 HB THR A 14 9.568 4.958 -3.192 1.00 0.28 H new ATOM 0 HG1 THR A 14 10.908 3.710 -4.675 1.00 0.85 H new ATOM 0 HG21 THR A 14 12.028 5.096 -3.090 1.00 0.95 H new ATOM 0 HG22 THR A 14 11.292 5.237 -1.475 1.00 0.95 H new ATOM 0 HG23 THR A 14 12.055 3.709 -1.975 1.00 0.95 H new ATOM 243 N ARG A 15 7.587 4.589 -0.689 1.00 0.13 N ATOM 244 CA ARG A 15 7.043 5.548 0.257 1.00 0.18 C ATOM 245 C ARG A 15 5.803 4.980 0.946 1.00 0.14 C ATOM 246 O ARG A 15 4.923 4.399 0.302 1.00 0.13 O ATOM 247 CB ARG A 15 6.709 6.853 -0.471 1.00 0.31 C ATOM 248 CG ARG A 15 7.926 7.521 -1.091 1.00 0.38 C ATOM 249 CD ARG A 15 7.554 8.763 -1.882 1.00 0.91 C ATOM 250 NE ARG A 15 6.806 8.443 -3.094 1.00 1.61 N ATOM 251 CZ ARG A 15 6.372 9.357 -3.963 1.00 2.07 C ATOM 252 NH1 ARG A 15 6.599 10.645 -3.740 1.00 1.87 N1+ ATOM 253 NH2 ARG A 15 5.699 8.984 -5.047 1.00 3.12 N ATOM 0 H ARG A 15 6.895 4.175 -1.314 1.00 0.13 H new ATOM 0 HA ARG A 15 7.788 5.752 1.026 1.00 0.18 H new ATOM 0 HB2 ARG A 15 5.977 6.649 -1.252 1.00 0.31 H new ATOM 0 HB3 ARG A 15 6.241 7.544 0.231 1.00 0.31 H new ATOM 0 HG2 ARG A 15 8.631 7.790 -0.305 1.00 0.38 H new ATOM 0 HG3 ARG A 15 8.434 6.813 -1.746 1.00 0.38 H new ATOM 0 HD2 ARG A 15 6.959 9.426 -1.254 1.00 0.91 H new ATOM 0 HD3 ARG A 15 8.460 9.306 -2.150 1.00 0.91 H new ATOM 0 HE ARG A 15 6.603 7.462 -3.288 1.00 1.61 H new ATOM 0 HH11 ARG A 15 7.105 10.936 -2.904 1.00 1.87 H new ATOM 0 HH12 ARG A 15 6.267 11.344 -4.405 1.00 1.87 H new ATOM 0 HH21 ARG A 15 5.513 7.996 -5.217 1.00 3.12 H new ATOM 0 HH22 ARG A 15 5.369 9.686 -5.709 1.00 3.12 H new ATOM 267 N SER A 16 5.748 5.149 2.265 1.00 0.15 N ATOM 268 CA SER A 16 4.684 4.580 3.083 1.00 0.14 C ATOM 269 C SER A 16 3.331 5.212 2.770 1.00 0.12 C ATOM 270 O SER A 16 2.290 4.564 2.906 1.00 0.15 O ATOM 271 CB SER A 16 5.029 4.752 4.562 1.00 0.22 C ATOM 272 OG SER A 16 5.590 6.030 4.806 1.00 1.22 O ATOM 0 H SER A 16 6.438 5.683 2.794 1.00 0.15 H new ATOM 0 HA SER A 16 4.604 3.518 2.850 1.00 0.14 H new ATOM 0 HB2 SER A 16 4.131 4.624 5.166 1.00 0.22 H new ATOM 0 HB3 SER A 16 5.732 3.977 4.868 1.00 0.22 H new ATOM 0 HG SER A 16 5.801 6.118 5.759 1.00 1.22 H new ATOM 278 N ASP A 17 3.347 6.472 2.353 1.00 0.14 N ATOM 279 CA ASP A 17 2.120 7.163 1.968 1.00 0.19 C ATOM 280 C ASP A 17 1.553 6.565 0.689 1.00 0.16 C ATOM 281 O ASP A 17 0.342 6.524 0.496 1.00 0.18 O ATOM 282 CB ASP A 17 2.368 8.662 1.781 1.00 0.28 C ATOM 283 CG ASP A 17 1.105 9.418 1.406 1.00 1.40 C ATOM 284 OD1 ASP A 17 0.246 9.631 2.287 1.00 2.04 O ATOM 285 OD2 ASP A 17 0.971 9.820 0.232 1.00 2.15 O1- ATOM 0 H ASP A 17 4.193 7.036 2.272 1.00 0.14 H new ATOM 0 HA ASP A 17 1.396 7.033 2.772 1.00 0.19 H new ATOM 0 HB2 ASP A 17 2.776 9.077 2.702 1.00 0.28 H new ATOM 0 HB3 ASP A 17 3.119 8.809 1.005 1.00 0.28 H new ATOM 290 N GLU A 18 2.437 6.081 -0.175 1.00 0.15 N ATOM 291 CA GLU A 18 2.014 5.415 -1.395 1.00 0.16 C ATOM 292 C GLU A 18 1.350 4.094 -1.057 1.00 0.11 C ATOM 293 O GLU A 18 0.345 3.726 -1.659 1.00 0.13 O ATOM 294 CB GLU A 18 3.194 5.176 -2.334 1.00 0.25 C ATOM 295 CG GLU A 18 3.802 6.448 -2.884 1.00 0.40 C ATOM 296 CD GLU A 18 4.890 6.171 -3.897 1.00 1.31 C ATOM 297 OE1 GLU A 18 6.017 5.836 -3.482 1.00 2.28 O ATOM 298 OE2 GLU A 18 4.632 6.315 -5.109 1.00 1.61 O1- ATOM 0 H GLU A 18 3.448 6.138 -0.052 1.00 0.15 H new ATOM 0 HA GLU A 18 1.301 6.063 -1.905 1.00 0.16 H new ATOM 0 HB2 GLU A 18 3.963 4.617 -1.801 1.00 0.25 H new ATOM 0 HB3 GLU A 18 2.865 4.552 -3.165 1.00 0.25 H new ATOM 0 HG2 GLU A 18 3.021 7.051 -3.348 1.00 0.40 H new ATOM 0 HG3 GLU A 18 4.213 7.036 -2.064 1.00 0.40 H new ATOM 305 N LEU A 19 1.916 3.394 -0.079 1.00 0.11 N ATOM 306 CA LEU A 19 1.340 2.141 0.389 1.00 0.12 C ATOM 307 C LEU A 19 -0.028 2.378 1.019 1.00 0.12 C ATOM 308 O LEU A 19 -0.975 1.648 0.740 1.00 0.14 O ATOM 309 CB LEU A 19 2.274 1.457 1.390 1.00 0.14 C ATOM 310 CG LEU A 19 1.698 0.206 2.060 1.00 0.15 C ATOM 311 CD1 LEU A 19 1.303 -0.829 1.019 1.00 0.17 C ATOM 312 CD2 LEU A 19 2.703 -0.384 3.035 1.00 0.17 C ATOM 0 H LEU A 19 2.771 3.673 0.403 1.00 0.11 H new ATOM 0 HA LEU A 19 1.215 1.484 -0.472 1.00 0.12 H new ATOM 0 HB2 LEU A 19 3.196 1.184 0.876 1.00 0.14 H new ATOM 0 HB3 LEU A 19 2.541 2.176 2.165 1.00 0.14 H new ATOM 0 HG LEU A 19 0.804 0.496 2.612 1.00 0.15 H new ATOM 0 HD11 LEU A 19 0.896 -1.709 1.517 1.00 0.17 H new ATOM 0 HD12 LEU A 19 0.549 -0.407 0.355 1.00 0.17 H new ATOM 0 HD13 LEU A 19 2.180 -1.114 0.438 1.00 0.17 H new ATOM 0 HD21 LEU A 19 2.278 -1.272 3.503 1.00 0.17 H new ATOM 0 HD22 LEU A 19 3.613 -0.656 2.500 1.00 0.17 H new ATOM 0 HD23 LEU A 19 2.940 0.352 3.803 1.00 0.17 H new ATOM 324 N GLN A 20 -0.131 3.400 1.861 1.00 0.15 N ATOM 325 CA GLN A 20 -1.407 3.748 2.480 1.00 0.19 C ATOM 326 C GLN A 20 -2.436 4.107 1.414 1.00 0.15 C ATOM 327 O GLN A 20 -3.562 3.601 1.420 1.00 0.16 O ATOM 328 CB GLN A 20 -1.243 4.919 3.446 1.00 0.27 C ATOM 329 CG GLN A 20 -2.561 5.394 4.036 1.00 1.15 C ATOM 330 CD GLN A 20 -2.407 6.602 4.930 1.00 1.67 C ATOM 331 OE1 GLN A 20 -1.520 7.432 4.733 1.00 2.11 O ATOM 332 NE2 GLN A 20 -3.282 6.716 5.912 1.00 2.50 N ATOM 0 H GLN A 20 0.649 4.000 2.130 1.00 0.15 H new ATOM 0 HA GLN A 20 -1.755 2.879 3.038 1.00 0.19 H new ATOM 0 HB2 GLN A 20 -0.575 4.624 4.255 1.00 0.27 H new ATOM 0 HB3 GLN A 20 -0.765 5.748 2.924 1.00 0.27 H new ATOM 0 HG2 GLN A 20 -3.250 5.634 3.226 1.00 1.15 H new ATOM 0 HG3 GLN A 20 -3.011 4.582 4.607 1.00 1.15 H new ATOM 0 HE21 GLN A 20 -4.001 6.004 6.039 1.00 2.50 H new ATOM 0 HE22 GLN A 20 -3.239 7.516 6.543 1.00 2.50 H new ATOM 341 N ARG A 21 -2.032 4.979 0.498 1.00 0.15 N ATOM 342 CA ARG A 21 -2.888 5.387 -0.607 1.00 0.19 C ATOM 343 C ARG A 21 -3.340 4.163 -1.393 1.00 0.14 C ATOM 344 O ARG A 21 -4.516 4.029 -1.733 1.00 0.16 O ATOM 345 CB ARG A 21 -2.140 6.356 -1.521 1.00 0.28 C ATOM 346 CG ARG A 21 -2.960 6.856 -2.692 1.00 0.90 C ATOM 347 CD ARG A 21 -2.110 7.693 -3.628 1.00 0.92 C ATOM 348 NE ARG A 21 -2.869 8.181 -4.772 1.00 1.52 N ATOM 349 CZ ARG A 21 -2.750 7.697 -6.005 1.00 1.91 C ATOM 350 NH1 ARG A 21 -1.973 6.647 -6.240 1.00 1.87 N1+ ATOM 351 NH2 ARG A 21 -3.420 8.249 -7.005 1.00 2.78 N ATOM 0 H ARG A 21 -1.112 5.419 0.500 1.00 0.15 H new ATOM 0 HA ARG A 21 -3.767 5.893 -0.207 1.00 0.19 H new ATOM 0 HB2 ARG A 21 -1.807 7.211 -0.932 1.00 0.28 H new ATOM 0 HB3 ARG A 21 -1.245 5.863 -1.901 1.00 0.28 H new ATOM 0 HG2 ARG A 21 -3.380 6.009 -3.235 1.00 0.90 H new ATOM 0 HG3 ARG A 21 -3.799 7.449 -2.327 1.00 0.90 H new ATOM 0 HD2 ARG A 21 -1.696 8.540 -3.081 1.00 0.92 H new ATOM 0 HD3 ARG A 21 -1.267 7.098 -3.980 1.00 0.92 H new ATOM 0 HE ARG A 21 -3.532 8.940 -4.618 1.00 1.52 H new ATOM 0 HH11 ARG A 21 -1.464 6.208 -5.473 1.00 1.87 H new ATOM 0 HH12 ARG A 21 -1.885 6.279 -7.187 1.00 1.87 H new ATOM 0 HH21 ARG A 21 -4.030 9.048 -6.831 1.00 2.78 H new ATOM 0 HH22 ARG A 21 -3.326 7.875 -7.949 1.00 2.78 H new ATOM 365 N HIS A 22 -2.396 3.264 -1.645 1.00 0.11 N ATOM 366 CA HIS A 22 -2.680 2.021 -2.335 1.00 0.09 C ATOM 367 C HIS A 22 -3.691 1.189 -1.552 1.00 0.11 C ATOM 368 O HIS A 22 -4.654 0.687 -2.118 1.00 0.15 O ATOM 369 CB HIS A 22 -1.386 1.223 -2.555 1.00 0.11 C ATOM 370 CG HIS A 22 -1.628 -0.196 -2.963 1.00 0.11 C ATOM 371 ND1 HIS A 22 -1.748 -0.628 -4.279 1.00 0.18 N ATOM 372 CD2 HIS A 22 -1.850 -1.284 -2.185 1.00 0.11 C ATOM 373 CE1 HIS A 22 -2.054 -1.936 -4.248 1.00 0.21 C ATOM 374 NE2 HIS A 22 -2.122 -2.345 -3.010 1.00 0.15 N ATOM 0 H HIS A 22 -1.419 3.379 -1.377 1.00 0.11 H new ATOM 0 HA HIS A 22 -3.112 2.259 -3.307 1.00 0.09 H new ATOM 0 HB2 HIS A 22 -0.788 1.717 -3.321 1.00 0.11 H new ATOM 0 HB3 HIS A 22 -0.799 1.235 -1.636 1.00 0.11 H new ATOM 0 HD1 HIS A 22 -1.626 -0.057 -5.115 1.00 0.18 H new ATOM 0 HD2 HIS A 22 -1.818 -1.310 -1.106 1.00 0.11 H new ATOM 0 HE1 HIS A 22 -2.219 -2.556 -5.117 1.00 0.21 H new ATOM 382 N LYS A 23 -3.471 1.050 -0.251 1.00 0.13 N ATOM 383 CA LYS A 23 -4.358 0.255 0.590 1.00 0.18 C ATOM 384 C LYS A 23 -5.778 0.802 0.569 1.00 0.17 C ATOM 385 O LYS A 23 -6.738 0.074 0.833 1.00 0.21 O ATOM 386 CB LYS A 23 -3.851 0.194 2.030 1.00 0.26 C ATOM 387 CG LYS A 23 -2.646 -0.710 2.223 1.00 0.57 C ATOM 388 CD LYS A 23 -2.312 -0.876 3.694 1.00 0.99 C ATOM 389 CE LYS A 23 -1.210 -1.900 3.902 1.00 1.50 C ATOM 390 NZ LYS A 23 -0.923 -2.121 5.345 1.00 1.93 N1+ ATOM 0 H LYS A 23 -2.688 1.476 0.244 1.00 0.13 H new ATOM 0 HA LYS A 23 -4.366 -0.755 0.179 1.00 0.18 H new ATOM 0 HB2 LYS A 23 -3.592 1.201 2.356 1.00 0.26 H new ATOM 0 HB3 LYS A 23 -4.659 -0.152 2.674 1.00 0.26 H new ATOM 0 HG2 LYS A 23 -2.846 -1.686 1.781 1.00 0.57 H new ATOM 0 HG3 LYS A 23 -1.787 -0.292 1.698 1.00 0.57 H new ATOM 0 HD2 LYS A 23 -2.002 0.083 4.108 1.00 0.99 H new ATOM 0 HD3 LYS A 23 -3.204 -1.185 4.238 1.00 0.99 H new ATOM 0 HE2 LYS A 23 -1.500 -2.844 3.441 1.00 1.50 H new ATOM 0 HE3 LYS A 23 -0.303 -1.565 3.399 1.00 1.50 H new ATOM 0 HZ1 LYS A 23 -0.165 -2.826 5.444 1.00 1.93 H new ATOM 0 HZ2 LYS A 23 -0.622 -1.226 5.780 1.00 1.93 H new ATOM 0 HZ3 LYS A 23 -1.781 -2.465 5.821 1.00 1.93 H new ATOM 404 N ARG A 24 -5.912 2.077 0.230 1.00 0.17 N ATOM 405 CA ARG A 24 -7.222 2.700 0.144 1.00 0.23 C ATOM 406 C ARG A 24 -8.008 2.180 -1.061 1.00 0.22 C ATOM 407 O ARG A 24 -9.182 2.502 -1.223 1.00 0.33 O ATOM 408 CB ARG A 24 -7.093 4.222 0.102 1.00 0.34 C ATOM 409 CG ARG A 24 -6.635 4.815 1.425 1.00 0.92 C ATOM 410 CD ARG A 24 -6.524 6.330 1.359 1.00 0.92 C ATOM 411 NE ARG A 24 -7.801 6.965 1.048 1.00 1.57 N ATOM 412 CZ ARG A 24 -8.032 8.272 1.168 1.00 1.89 C ATOM 413 NH1 ARG A 24 -7.084 9.079 1.632 1.00 1.57 N1+ ATOM 414 NH2 ARG A 24 -9.211 8.770 0.827 1.00 2.84 N ATOM 0 H ARG A 24 -5.132 2.697 0.011 1.00 0.17 H new ATOM 0 HA ARG A 24 -7.781 2.431 1.040 1.00 0.23 H new ATOM 0 HB2 ARG A 24 -6.385 4.500 -0.679 1.00 0.34 H new ATOM 0 HB3 ARG A 24 -8.055 4.656 -0.171 1.00 0.34 H new ATOM 0 HG2 ARG A 24 -7.338 4.536 2.210 1.00 0.92 H new ATOM 0 HG3 ARG A 24 -5.668 4.392 1.697 1.00 0.92 H new ATOM 0 HD2 ARG A 24 -6.156 6.707 2.313 1.00 0.92 H new ATOM 0 HD3 ARG A 24 -5.790 6.606 0.602 1.00 0.92 H new ATOM 0 HE ARG A 24 -8.563 6.372 0.719 1.00 1.57 H new ATOM 0 HH11 ARG A 24 -6.176 8.699 1.898 1.00 1.57 H new ATOM 0 HH12 ARG A 24 -7.265 10.079 1.722 1.00 1.57 H new ATOM 0 HH21 ARG A 24 -9.942 8.153 0.473 1.00 2.84 H new ATOM 0 HH22 ARG A 24 -9.388 9.770 0.919 1.00 2.84 H new ATOM 428 N THR A 25 -7.367 1.371 -1.900 1.00 0.21 N ATOM 429 CA THR A 25 -8.077 0.688 -2.973 1.00 0.27 C ATOM 430 C THR A 25 -8.721 -0.584 -2.430 1.00 0.26 C ATOM 431 O THR A 25 -9.793 -0.995 -2.875 1.00 0.34 O ATOM 432 CB THR A 25 -7.158 0.336 -4.164 1.00 0.37 C ATOM 433 OG1 THR A 25 -6.136 -0.583 -3.755 1.00 1.28 O ATOM 434 CG2 THR A 25 -6.518 1.589 -4.743 1.00 1.04 C ATOM 0 H THR A 25 -6.367 1.175 -1.858 1.00 0.21 H new ATOM 0 HA THR A 25 -8.839 1.373 -3.345 1.00 0.27 H new ATOM 0 HB THR A 25 -7.772 -0.132 -4.934 1.00 0.37 H new ATOM 0 HG1 THR A 25 -5.361 -0.084 -3.423 1.00 1.28 H new ATOM 0 HG21 THR A 25 -5.876 1.316 -5.580 1.00 1.04 H new ATOM 0 HG22 THR A 25 -7.297 2.268 -5.090 1.00 1.04 H new ATOM 0 HG23 THR A 25 -5.923 2.082 -3.974 1.00 1.04 H new ATOM 442 N HIS A 26 -8.065 -1.196 -1.443 1.00 0.22 N ATOM 443 CA HIS A 26 -8.623 -2.359 -0.762 1.00 0.25 C ATOM 444 C HIS A 26 -9.619 -1.895 0.291 1.00 0.32 C ATOM 445 O HIS A 26 -10.397 -2.680 0.834 1.00 0.40 O ATOM 446 CB HIS A 26 -7.534 -3.190 -0.071 1.00 0.27 C ATOM 447 CG HIS A 26 -6.456 -3.725 -0.965 1.00 0.23 C ATOM 448 ND1 HIS A 26 -6.640 -4.728 -1.912 1.00 0.26 N ATOM 449 CD2 HIS A 26 -5.135 -3.414 -1.002 1.00 0.20 C ATOM 450 CE1 HIS A 26 -5.442 -4.989 -2.473 1.00 0.26 C ATOM 451 NE2 HIS A 26 -4.530 -4.215 -1.945 1.00 0.21 N ATOM 0 H HIS A 26 -7.150 -0.905 -1.100 1.00 0.22 H new ATOM 0 HA HIS A 26 -9.110 -2.982 -1.513 1.00 0.25 H new ATOM 0 HB2 HIS A 26 -7.069 -2.576 0.700 1.00 0.27 H new ATOM 0 HB3 HIS A 26 -8.010 -4.030 0.435 1.00 0.27 H new ATOM 0 HD1 HIS A 26 -7.523 -5.184 -2.141 1.00 0.26 H new ATOM 0 HD2 HIS A 26 -4.643 -2.667 -0.396 1.00 0.20 H new ATOM 0 HE1 HIS A 26 -5.263 -5.726 -3.242 1.00 0.26 H new