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 -145:sc= 0.154 USER MOD Set 1.2: A 9 CYS SG : rot -145:sc= 0.455 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -0.752 K(o=-0.19,f=-0.72) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -0.0424 X(o=-0.19,f=-0.66) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 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= 0.0231 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -88:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 2 11.363 -1.661 1.856 1.00 0.48 N ATOM 28 CA PRO A 2 10.270 -1.388 0.935 1.00 0.37 C ATOM 29 C PRO A 2 8.916 -1.583 1.605 1.00 0.31 C ATOM 30 O PRO A 2 8.756 -2.447 2.471 1.00 0.43 O ATOM 31 CB PRO A 2 10.472 -2.411 -0.179 1.00 0.45 C ATOM 32 CG PRO A 2 11.153 -3.555 0.485 1.00 0.58 C ATOM 33 CD PRO A 2 12.007 -2.961 1.579 1.00 0.63 C ATOM 0 HA PRO A 2 10.276 -0.358 0.577 1.00 0.37 H new ATOM 0 HB2 PRO A 2 9.521 -2.715 -0.616 1.00 0.45 H new ATOM 0 HB3 PRO A 2 11.079 -2.003 -0.987 1.00 0.45 H new ATOM 0 HG2 PRO A 2 10.426 -4.255 0.896 1.00 0.58 H new ATOM 0 HG3 PRO A 2 11.764 -4.111 -0.227 1.00 0.58 H new ATOM 0 HD2 PRO A 2 12.024 -3.597 2.464 1.00 0.63 H new ATOM 0 HD3 PRO A 2 13.041 -2.836 1.257 1.00 0.63 H new ATOM 41 N PHE A 3 7.956 -0.778 1.207 1.00 0.19 N ATOM 42 CA PHE A 3 6.624 -0.827 1.776 1.00 0.16 C ATOM 43 C PHE A 3 5.733 -1.713 0.919 1.00 0.15 C ATOM 44 O PHE A 3 5.149 -1.266 -0.063 1.00 0.18 O ATOM 45 CB PHE A 3 6.055 0.587 1.879 1.00 0.14 C ATOM 46 CG PHE A 3 6.871 1.481 2.763 1.00 0.15 C ATOM 47 CD1 PHE A 3 7.833 2.319 2.224 1.00 0.14 C ATOM 48 CD2 PHE A 3 6.682 1.476 4.132 1.00 0.22 C ATOM 49 CE1 PHE A 3 8.589 3.138 3.037 1.00 0.17 C ATOM 50 CE2 PHE A 3 7.435 2.294 4.951 1.00 0.25 C ATOM 51 CZ PHE A 3 8.392 3.126 4.403 1.00 0.21 C ATOM 0 H PHE A 3 8.075 -0.071 0.481 1.00 0.19 H new ATOM 0 HA PHE A 3 6.668 -1.252 2.779 1.00 0.16 H new ATOM 0 HB2 PHE A 3 5.998 1.024 0.882 1.00 0.14 H new ATOM 0 HB3 PHE A 3 5.036 0.536 2.263 1.00 0.14 H new ATOM 0 HD1 PHE A 3 7.993 2.331 1.156 1.00 0.14 H new ATOM 0 HD2 PHE A 3 5.937 0.825 4.566 1.00 0.22 H new ATOM 0 HE1 PHE A 3 9.335 3.788 2.605 1.00 0.17 H new ATOM 0 HE2 PHE A 3 7.276 2.283 6.019 1.00 0.25 H new ATOM 0 HZ PHE A 3 8.984 3.765 5.041 1.00 0.21 H new ATOM 80 N CYS A 5 2.574 -4.271 0.163 1.00 0.13 N ATOM 81 CA CYS A 5 1.208 -4.604 0.532 1.00 0.18 C ATOM 82 C CYS A 5 1.117 -6.069 0.957 1.00 0.29 C ATOM 83 O CYS A 5 1.866 -6.914 0.468 1.00 0.33 O ATOM 84 CB CYS A 5 0.259 -4.321 -0.640 1.00 0.13 C ATOM 85 SG CYS A 5 -1.445 -4.859 -0.363 1.00 0.20 S ATOM 0 HA CYS A 5 0.909 -3.982 1.376 1.00 0.18 H new ATOM 0 HB2 CYS A 5 0.261 -3.250 -0.844 1.00 0.13 H new ATOM 0 HB3 CYS A 5 0.644 -4.816 -1.532 1.00 0.13 H new ATOM 0 HG CYS A 5 -1.954 -5.282 -1.482 1.00 0.20 H new ATOM 90 N THR A 6 0.207 -6.357 1.872 1.00 0.42 N ATOM 91 CA THR A 6 0.050 -7.699 2.407 1.00 0.57 C ATOM 92 C THR A 6 -1.424 -8.070 2.524 1.00 0.46 C ATOM 93 O THR A 6 -1.904 -8.440 3.597 1.00 0.49 O ATOM 94 CB THR A 6 0.723 -7.821 3.788 1.00 0.85 C ATOM 95 OG1 THR A 6 0.436 -6.654 4.575 1.00 1.31 O ATOM 96 CG2 THR A 6 2.228 -7.990 3.653 1.00 1.22 C ATOM 0 H THR A 6 -0.440 -5.672 2.263 1.00 0.42 H new ATOM 0 HA THR A 6 0.534 -8.388 1.714 1.00 0.57 H new ATOM 0 HB THR A 6 0.323 -8.705 4.283 1.00 0.85 H new ATOM 0 HG1 THR A 6 0.865 -6.738 5.452 1.00 1.31 H new ATOM 0 HG21 THR A 6 2.675 -8.073 4.644 1.00 1.22 H new ATOM 0 HG22 THR A 6 2.443 -8.892 3.081 1.00 1.22 H new ATOM 0 HG23 THR A 6 2.646 -7.125 3.138 1.00 1.22 H new ATOM 104 N TRP A 7 -2.144 -7.964 1.417 1.00 0.44 N ATOM 105 CA TRP A 7 -3.562 -8.280 1.404 1.00 0.38 C ATOM 106 C TRP A 7 -3.798 -9.612 0.703 1.00 0.51 C ATOM 107 O TRP A 7 -4.098 -9.654 -0.492 1.00 0.61 O ATOM 108 CB TRP A 7 -4.350 -7.166 0.715 1.00 0.39 C ATOM 109 CG TRP A 7 -5.828 -7.253 0.945 1.00 0.42 C ATOM 110 CD1 TRP A 7 -6.738 -7.934 0.192 1.00 0.49 C ATOM 111 CD2 TRP A 7 -6.566 -6.631 2.002 1.00 0.51 C ATOM 112 NE1 TRP A 7 -7.996 -7.778 0.719 1.00 0.57 N ATOM 113 CE2 TRP A 7 -7.917 -6.981 1.830 1.00 0.59 C ATOM 114 CE3 TRP A 7 -6.212 -5.813 3.079 1.00 0.62 C ATOM 115 CZ2 TRP A 7 -8.917 -6.540 2.695 1.00 0.73 C ATOM 116 CZ3 TRP A 7 -7.204 -5.376 3.937 1.00 0.78 C ATOM 117 CH2 TRP A 7 -8.542 -5.740 3.740 1.00 0.82 C ATOM 0 H TRP A 7 -1.769 -7.662 0.518 1.00 0.44 H new ATOM 0 HA TRP A 7 -3.911 -8.362 2.433 1.00 0.38 H new ATOM 0 HB2 TRP A 7 -3.990 -6.201 1.073 1.00 0.39 H new ATOM 0 HB3 TRP A 7 -4.154 -7.201 -0.357 1.00 0.39 H new ATOM 0 HD1 TRP A 7 -6.504 -8.512 -0.690 1.00 0.49 H new ATOM 0 HE1 TRP A 7 -8.851 -8.189 0.344 1.00 0.57 H new ATOM 0 HE3 TRP A 7 -5.183 -5.528 3.238 1.00 0.62 H new ATOM 0 HZ2 TRP A 7 -9.950 -6.819 2.546 1.00 0.73 H new ATOM 0 HZ3 TRP A 7 -6.943 -4.744 4.773 1.00 0.78 H new ATOM 0 HH2 TRP A 7 -9.294 -5.382 4.428 1.00 0.82 H new ATOM 146 N CYS A 9 -2.259 -9.751 -2.552 1.00 0.41 N ATOM 147 CA CYS A 9 -1.774 -8.547 -3.201 1.00 0.30 C ATOM 148 C CYS A 9 -0.565 -8.001 -2.446 1.00 0.26 C ATOM 149 O CYS A 9 -0.592 -7.905 -1.217 1.00 0.34 O ATOM 150 CB CYS A 9 -2.898 -7.512 -3.242 1.00 0.29 C ATOM 151 SG CYS A 9 -2.405 -5.895 -3.860 1.00 0.23 S ATOM 0 HA CYS A 9 -1.465 -8.776 -4.221 1.00 0.30 H new ATOM 0 HB2 CYS A 9 -3.704 -7.895 -3.867 1.00 0.29 H new ATOM 0 HB3 CYS A 9 -3.303 -7.394 -2.237 1.00 0.29 H new ATOM 0 HG CYS A 9 -3.069 -4.970 -3.233 1.00 0.23 H new ATOM 156 N GLY A 10 0.490 -7.650 -3.175 1.00 0.25 N ATOM 157 CA GLY A 10 1.710 -7.216 -2.532 1.00 0.27 C ATOM 158 C GLY A 10 2.585 -6.343 -3.410 1.00 0.21 C ATOM 159 O GLY A 10 3.693 -6.736 -3.773 1.00 0.30 O ATOM 0 H GLY A 10 0.519 -7.659 -4.195 1.00 0.25 H new ATOM 0 HA2 GLY A 10 1.457 -6.666 -1.626 1.00 0.27 H new ATOM 0 HA3 GLY A 10 2.280 -8.093 -2.224 1.00 0.27 H new ATOM 163 N LYS A 11 2.092 -5.163 -3.761 1.00 0.17 N ATOM 164 CA LYS A 11 2.908 -4.182 -4.468 1.00 0.16 C ATOM 165 C LYS A 11 3.930 -3.565 -3.516 1.00 0.16 C ATOM 166 O LYS A 11 3.648 -3.390 -2.329 1.00 0.21 O ATOM 167 CB LYS A 11 2.031 -3.083 -5.071 1.00 0.24 C ATOM 168 CG LYS A 11 1.169 -3.550 -6.230 1.00 0.75 C ATOM 169 CD LYS A 11 0.330 -2.412 -6.795 1.00 0.58 C ATOM 170 CE LYS A 11 1.190 -1.325 -7.424 1.00 1.49 C ATOM 171 NZ LYS A 11 0.368 -0.225 -7.993 1.00 2.05 N1+ ATOM 0 H LYS A 11 1.136 -4.862 -3.570 1.00 0.17 H new ATOM 0 HA LYS A 11 3.433 -4.691 -5.276 1.00 0.16 H new ATOM 0 HB2 LYS A 11 1.386 -2.678 -4.291 1.00 0.24 H new ATOM 0 HB3 LYS A 11 2.670 -2.268 -5.411 1.00 0.24 H new ATOM 0 HG2 LYS A 11 1.804 -3.960 -7.015 1.00 0.75 H new ATOM 0 HG3 LYS A 11 0.514 -4.355 -5.897 1.00 0.75 H new ATOM 0 HD2 LYS A 11 -0.359 -2.806 -7.542 1.00 0.58 H new ATOM 0 HD3 LYS A 11 -0.276 -1.979 -5.999 1.00 0.58 H new ATOM 0 HE2 LYS A 11 1.869 -0.920 -6.673 1.00 1.49 H new ATOM 0 HE3 LYS A 11 1.807 -1.760 -8.210 1.00 1.49 H new ATOM 0 HZ1 LYS A 11 0.992 0.494 -8.411 1.00 2.05 H new ATOM 0 HZ2 LYS A 11 -0.262 -0.606 -8.728 1.00 2.05 H new ATOM 0 HZ3 LYS A 11 -0.202 0.208 -7.239 1.00 2.05 H new ATOM 185 N ARG A 12 5.112 -3.247 -4.032 1.00 0.14 N ATOM 186 CA ARG A 12 6.178 -2.680 -3.211 1.00 0.17 C ATOM 187 C ARG A 12 6.354 -1.196 -3.503 1.00 0.15 C ATOM 188 O ARG A 12 6.604 -0.801 -4.642 1.00 0.24 O ATOM 189 CB ARG A 12 7.499 -3.407 -3.466 1.00 0.26 C ATOM 190 CG ARG A 12 7.437 -4.906 -3.221 1.00 0.83 C ATOM 191 CD ARG A 12 8.786 -5.567 -3.469 1.00 0.78 C ATOM 192 NE ARG A 12 9.251 -5.382 -4.846 1.00 1.85 N ATOM 193 CZ ARG A 12 10.524 -5.482 -5.229 1.00 2.32 C ATOM 194 NH1 ARG A 12 11.472 -5.760 -4.340 1.00 2.15 N1+ ATOM 195 NH2 ARG A 12 10.847 -5.296 -6.503 1.00 3.36 N ATOM 0 H ARG A 12 5.357 -3.372 -5.014 1.00 0.14 H new ATOM 0 HA ARG A 12 5.895 -2.806 -2.166 1.00 0.17 H new ATOM 0 HB2 ARG A 12 7.806 -3.230 -4.497 1.00 0.26 H new ATOM 0 HB3 ARG A 12 8.269 -2.976 -2.826 1.00 0.26 H new ATOM 0 HG2 ARG A 12 7.121 -5.096 -2.195 1.00 0.83 H new ATOM 0 HG3 ARG A 12 6.686 -5.352 -3.874 1.00 0.83 H new ATOM 0 HD2 ARG A 12 9.523 -5.153 -2.780 1.00 0.78 H new ATOM 0 HD3 ARG A 12 8.711 -6.633 -3.253 1.00 0.78 H new ATOM 0 HE ARG A 12 8.555 -5.162 -5.558 1.00 1.85 H new ATOM 0 HH11 ARG A 12 11.227 -5.898 -3.360 1.00 2.15 H new ATOM 0 HH12 ARG A 12 12.445 -5.835 -4.638 1.00 2.15 H new ATOM 0 HH21 ARG A 12 10.122 -5.077 -7.186 1.00 3.36 H new ATOM 0 HH22 ARG A 12 11.820 -5.372 -6.799 1.00 3.36 H new ATOM 209 N PHE A 13 6.233 -0.382 -2.471 1.00 0.10 N ATOM 210 CA PHE A 13 6.342 1.059 -2.611 1.00 0.10 C ATOM 211 C PHE A 13 7.568 1.574 -1.876 1.00 0.12 C ATOM 212 O PHE A 13 8.018 0.973 -0.904 1.00 0.18 O ATOM 213 CB PHE A 13 5.083 1.725 -2.059 1.00 0.12 C ATOM 214 CG PHE A 13 3.834 1.247 -2.733 1.00 0.14 C ATOM 215 CD1 PHE A 13 3.336 1.914 -3.838 1.00 0.19 C ATOM 216 CD2 PHE A 13 3.152 0.144 -2.255 1.00 0.16 C ATOM 217 CE1 PHE A 13 2.179 1.490 -4.453 1.00 0.22 C ATOM 218 CE2 PHE A 13 1.995 -0.287 -2.867 1.00 0.20 C ATOM 219 CZ PHE A 13 1.540 0.339 -3.990 1.00 0.21 C ATOM 0 H PHE A 13 6.057 -0.698 -1.517 1.00 0.10 H new ATOM 0 HA PHE A 13 6.446 1.303 -3.668 1.00 0.10 H new ATOM 0 HB2 PHE A 13 5.012 1.528 -0.989 1.00 0.12 H new ATOM 0 HB3 PHE A 13 5.166 2.805 -2.180 1.00 0.12 H new ATOM 0 HD1 PHE A 13 3.860 2.776 -4.222 1.00 0.19 H new ATOM 0 HD2 PHE A 13 3.530 -0.386 -1.393 1.00 0.16 H new ATOM 0 HE1 PHE A 13 1.770 2.043 -5.286 1.00 0.22 H new ATOM 0 HE2 PHE A 13 1.447 -1.122 -2.456 1.00 0.20 H new ATOM 0 HZ PHE A 13 0.686 -0.056 -4.520 1.00 0.21 H new ATOM 229 N THR A 14 8.117 2.679 -2.351 1.00 0.15 N ATOM 230 CA THR A 14 9.267 3.291 -1.710 1.00 0.17 C ATOM 231 C THR A 14 8.806 4.355 -0.714 1.00 0.13 C ATOM 232 O THR A 14 9.604 4.932 0.031 1.00 0.24 O ATOM 233 CB THR A 14 10.199 3.921 -2.762 1.00 0.28 C ATOM 234 OG1 THR A 14 10.382 3.005 -3.855 1.00 0.85 O ATOM 235 CG2 THR A 14 11.555 4.261 -2.161 1.00 0.95 C ATOM 0 H THR A 14 7.784 3.171 -3.180 1.00 0.15 H new ATOM 0 HA THR A 14 9.819 2.518 -1.175 1.00 0.17 H new ATOM 0 HB THR A 14 9.736 4.842 -3.118 1.00 0.28 H new ATOM 0 HG1 THR A 14 10.974 3.408 -4.524 1.00 0.85 H new ATOM 0 HG21 THR A 14 12.192 4.704 -2.927 1.00 0.95 H new ATOM 0 HG22 THR A 14 11.423 4.970 -1.344 1.00 0.95 H new ATOM 0 HG23 THR A 14 12.023 3.353 -1.781 1.00 0.95 H new ATOM 243 N ARG A 15 7.505 4.608 -0.705 1.00 0.13 N ATOM 244 CA ARG A 15 6.920 5.580 0.200 1.00 0.18 C ATOM 245 C ARG A 15 5.739 4.968 0.947 1.00 0.14 C ATOM 246 O ARG A 15 4.847 4.361 0.346 1.00 0.13 O ATOM 247 CB ARG A 15 6.464 6.825 -0.568 1.00 0.31 C ATOM 248 CG ARG A 15 7.590 7.577 -1.257 1.00 0.38 C ATOM 249 CD ARG A 15 7.097 8.894 -1.834 1.00 0.91 C ATOM 250 NE ARG A 15 6.581 9.785 -0.793 1.00 1.61 N ATOM 251 CZ ARG A 15 5.449 10.484 -0.898 1.00 2.07 C ATOM 252 NH1 ARG A 15 4.731 10.436 -2.017 1.00 1.87 N1+ ATOM 253 NH2 ARG A 15 5.045 11.246 0.111 1.00 3.12 N ATOM 0 H ARG A 15 6.833 4.149 -1.320 1.00 0.13 H new ATOM 0 HA ARG A 15 7.681 5.874 0.923 1.00 0.18 H new ATOM 0 HB2 ARG A 15 5.729 6.528 -1.316 1.00 0.31 H new ATOM 0 HB3 ARG A 15 5.960 7.501 0.123 1.00 0.31 H new ATOM 0 HG2 ARG A 15 8.393 7.767 -0.545 1.00 0.38 H new ATOM 0 HG3 ARG A 15 8.008 6.962 -2.053 1.00 0.38 H new ATOM 0 HD2 ARG A 15 7.913 9.387 -2.363 1.00 0.91 H new ATOM 0 HD3 ARG A 15 6.314 8.699 -2.567 1.00 0.91 H new ATOM 0 HE ARG A 15 7.121 9.877 0.067 1.00 1.61 H new ATOM 0 HH11 ARG A 15 5.045 9.863 -2.800 1.00 1.87 H new ATOM 0 HH12 ARG A 15 3.867 10.972 -2.092 1.00 1.87 H new ATOM 0 HH21 ARG A 15 5.600 11.297 0.966 1.00 3.12 H new ATOM 0 HH22 ARG A 15 4.180 11.781 0.032 1.00 3.12 H new ATOM 267 N SER A 16 5.745 5.139 2.263 1.00 0.15 N ATOM 268 CA SER A 16 4.699 4.605 3.122 1.00 0.14 C ATOM 269 C SER A 16 3.354 5.245 2.803 1.00 0.12 C ATOM 270 O SER A 16 2.308 4.608 2.915 1.00 0.15 O ATOM 271 CB SER A 16 5.068 4.841 4.587 1.00 0.22 C ATOM 272 OG SER A 16 5.597 6.144 4.774 1.00 1.22 O ATOM 0 H SER A 16 6.473 5.650 2.762 1.00 0.15 H new ATOM 0 HA SER A 16 4.611 3.534 2.942 1.00 0.14 H new ATOM 0 HB2 SER A 16 4.186 4.709 5.214 1.00 0.22 H new ATOM 0 HB3 SER A 16 5.799 4.098 4.906 1.00 0.22 H new ATOM 0 HG SER A 16 5.824 6.272 5.719 1.00 1.22 H new ATOM 278 N ASP A 17 3.394 6.509 2.402 1.00 0.14 N ATOM 279 CA ASP A 17 2.190 7.224 2.001 1.00 0.19 C ATOM 280 C ASP A 17 1.593 6.599 0.751 1.00 0.16 C ATOM 281 O ASP A 17 0.379 6.555 0.589 1.00 0.18 O ATOM 282 CB ASP A 17 2.485 8.702 1.746 1.00 0.28 C ATOM 283 CG ASP A 17 2.926 9.435 2.994 1.00 1.40 C ATOM 284 OD1 ASP A 17 2.072 9.699 3.868 1.00 2.04 O ATOM 285 OD2 ASP A 17 4.126 9.762 3.105 1.00 2.15 O1- ATOM 0 H ASP A 17 4.250 7.061 2.346 1.00 0.14 H new ATOM 0 HA ASP A 17 1.473 7.150 2.818 1.00 0.19 H new ATOM 0 HB2 ASP A 17 3.262 8.787 0.986 1.00 0.28 H new ATOM 0 HB3 ASP A 17 1.593 9.182 1.344 1.00 0.28 H new ATOM 290 N GLU A 18 2.456 6.094 -0.117 1.00 0.15 N ATOM 291 CA GLU A 18 2.015 5.471 -1.352 1.00 0.16 C ATOM 292 C GLU A 18 1.453 4.085 -1.084 1.00 0.11 C ATOM 293 O GLU A 18 0.550 3.632 -1.786 1.00 0.13 O ATOM 294 CB GLU A 18 3.160 5.404 -2.355 1.00 0.25 C ATOM 295 CG GLU A 18 3.569 6.765 -2.878 1.00 0.40 C ATOM 296 CD GLU A 18 2.424 7.488 -3.557 1.00 1.31 C ATOM 297 OE1 GLU A 18 1.832 8.391 -2.934 1.00 2.28 O ATOM 298 OE2 GLU A 18 2.111 7.157 -4.718 1.00 1.61 O1- ATOM 0 H GLU A 18 3.468 6.104 0.013 1.00 0.15 H new ATOM 0 HA GLU A 18 1.220 6.082 -1.780 1.00 0.16 H new ATOM 0 HB2 GLU A 18 4.020 4.928 -1.885 1.00 0.25 H new ATOM 0 HB3 GLU A 18 2.865 4.772 -3.193 1.00 0.25 H new ATOM 0 HG2 GLU A 18 3.941 7.372 -2.053 1.00 0.40 H new ATOM 0 HG3 GLU A 18 4.392 6.648 -3.584 1.00 0.40 H new ATOM 305 N LEU A 19 1.988 3.414 -0.069 1.00 0.11 N ATOM 306 CA LEU A 19 1.440 2.130 0.346 1.00 0.12 C ATOM 307 C LEU A 19 0.056 2.313 0.960 1.00 0.12 C ATOM 308 O LEU A 19 -0.863 1.559 0.660 1.00 0.14 O ATOM 309 CB LEU A 19 2.366 1.422 1.338 1.00 0.14 C ATOM 310 CG LEU A 19 1.795 0.131 1.936 1.00 0.15 C ATOM 311 CD1 LEU A 19 1.497 -0.883 0.842 1.00 0.17 C ATOM 312 CD2 LEU A 19 2.749 -0.457 2.962 1.00 0.17 C ATOM 0 H LEU A 19 2.790 3.733 0.474 1.00 0.11 H new ATOM 0 HA LEU A 19 1.354 1.505 -0.543 1.00 0.12 H new ATOM 0 HB2 LEU A 19 3.305 1.190 0.836 1.00 0.14 H new ATOM 0 HB3 LEU A 19 2.601 2.110 2.150 1.00 0.14 H new ATOM 0 HG LEU A 19 0.860 0.377 2.440 1.00 0.15 H new ATOM 0 HD11 LEU A 19 1.093 -1.792 1.288 1.00 0.17 H new ATOM 0 HD12 LEU A 19 0.769 -0.465 0.147 1.00 0.17 H new ATOM 0 HD13 LEU A 19 2.416 -1.120 0.306 1.00 0.17 H new ATOM 0 HD21 LEU A 19 2.323 -1.372 3.373 1.00 0.17 H new ATOM 0 HD22 LEU A 19 3.702 -0.683 2.485 1.00 0.17 H new ATOM 0 HD23 LEU A 19 2.907 0.262 3.766 1.00 0.17 H new ATOM 324 N GLN A 20 -0.090 3.321 1.816 1.00 0.15 N ATOM 325 CA GLN A 20 -1.391 3.626 2.407 1.00 0.19 C ATOM 326 C GLN A 20 -2.369 4.056 1.319 1.00 0.15 C ATOM 327 O GLN A 20 -3.533 3.641 1.305 1.00 0.16 O ATOM 328 CB GLN A 20 -1.267 4.723 3.465 1.00 0.27 C ATOM 329 CG GLN A 20 -0.422 4.327 4.664 1.00 1.15 C ATOM 330 CD GLN A 20 -0.341 5.427 5.699 1.00 1.67 C ATOM 331 OE1 GLN A 20 -1.148 5.488 6.625 1.00 2.11 O ATOM 332 NE2 GLN A 20 0.624 6.317 5.539 1.00 2.50 N ATOM 0 H GLN A 20 0.668 3.935 2.114 1.00 0.15 H new ATOM 0 HA GLN A 20 -1.767 2.725 2.892 1.00 0.19 H new ATOM 0 HB2 GLN A 20 -0.834 5.611 3.005 1.00 0.27 H new ATOM 0 HB3 GLN A 20 -2.264 4.997 3.810 1.00 0.27 H new ATOM 0 HG2 GLN A 20 -0.842 3.431 5.121 1.00 1.15 H new ATOM 0 HG3 GLN A 20 0.583 4.072 4.329 1.00 1.15 H new ATOM 0 HE21 GLN A 20 1.273 6.230 4.757 1.00 2.50 H new ATOM 0 HE22 GLN A 20 0.719 7.090 6.198 1.00 2.50 H new ATOM 341 N ARG A 21 -1.872 4.889 0.409 1.00 0.15 N ATOM 342 CA ARG A 21 -2.617 5.298 -0.776 1.00 0.19 C ATOM 343 C ARG A 21 -3.143 4.067 -1.500 1.00 0.14 C ATOM 344 O ARG A 21 -4.340 3.949 -1.766 1.00 0.16 O ATOM 345 CB ARG A 21 -1.698 6.106 -1.697 1.00 0.28 C ATOM 346 CG ARG A 21 -2.350 6.616 -2.969 1.00 0.90 C ATOM 347 CD ARG A 21 -1.327 7.318 -3.849 1.00 0.92 C ATOM 348 NE ARG A 21 -1.913 7.845 -5.080 1.00 1.52 N ATOM 349 CZ ARG A 21 -1.205 8.381 -6.075 1.00 1.91 C ATOM 350 NH1 ARG A 21 0.124 8.413 -6.018 1.00 1.87 N1+ ATOM 351 NH2 ARG A 21 -1.824 8.870 -7.142 1.00 2.78 N ATOM 0 H ARG A 21 -0.940 5.299 0.473 1.00 0.15 H new ATOM 0 HA ARG A 21 -3.463 5.919 -0.484 1.00 0.19 H new ATOM 0 HB2 ARG A 21 -1.309 6.958 -1.140 1.00 0.28 H new ATOM 0 HB3 ARG A 21 -0.844 5.485 -1.968 1.00 0.28 H new ATOM 0 HG2 ARG A 21 -2.797 5.785 -3.514 1.00 0.90 H new ATOM 0 HG3 ARG A 21 -3.157 7.305 -2.720 1.00 0.90 H new ATOM 0 HD2 ARG A 21 -0.871 8.135 -3.289 1.00 0.92 H new ATOM 0 HD3 ARG A 21 -0.529 6.619 -4.101 1.00 0.92 H new ATOM 0 HE ARG A 21 -2.927 7.800 -5.185 1.00 1.52 H new ATOM 0 HH11 ARG A 21 0.609 8.026 -5.209 1.00 1.87 H new ATOM 0 HH12 ARG A 21 0.658 8.825 -6.784 1.00 1.87 H new ATOM 0 HH21 ARG A 21 -2.842 8.836 -7.201 1.00 2.78 H new ATOM 0 HH22 ARG A 21 -1.282 9.280 -7.903 1.00 2.78 H new ATOM 365 N HIS A 22 -2.236 3.138 -1.772 1.00 0.11 N ATOM 366 CA HIS A 22 -2.581 1.882 -2.408 1.00 0.09 C ATOM 367 C HIS A 22 -3.647 1.143 -1.607 1.00 0.11 C ATOM 368 O HIS A 22 -4.659 0.721 -2.155 1.00 0.15 O ATOM 369 CB HIS A 22 -1.332 1.005 -2.551 1.00 0.11 C ATOM 370 CG HIS A 22 -1.641 -0.416 -2.899 1.00 0.11 C ATOM 371 ND1 HIS A 22 -1.799 -0.886 -4.196 1.00 0.18 N ATOM 372 CD2 HIS A 22 -1.897 -1.469 -2.081 1.00 0.11 C ATOM 373 CE1 HIS A 22 -2.155 -2.180 -4.120 1.00 0.21 C ATOM 374 NE2 HIS A 22 -2.220 -2.545 -2.868 1.00 0.15 N ATOM 0 H HIS A 22 -1.244 3.237 -1.557 1.00 0.11 H new ATOM 0 HA HIS A 22 -2.983 2.098 -3.398 1.00 0.09 H new ATOM 0 HB2 HIS A 22 -0.686 1.428 -3.321 1.00 0.11 H new ATOM 0 HB3 HIS A 22 -0.771 1.029 -1.617 1.00 0.11 H new ATOM 0 HD1 HIS A 22 -1.668 -0.347 -5.052 1.00 0.18 H new ATOM 0 HD2 HIS A 22 -1.854 -1.461 -1.002 1.00 0.11 H new ATOM 0 HE1 HIS A 22 -2.357 -2.820 -4.966 1.00 0.21 H new ATOM 382 N LYS A 23 -3.412 1.002 -0.311 1.00 0.13 N ATOM 383 CA LYS A 23 -4.305 0.242 0.553 1.00 0.18 C ATOM 384 C LYS A 23 -5.709 0.831 0.577 1.00 0.17 C ATOM 385 O LYS A 23 -6.664 0.142 0.938 1.00 0.21 O ATOM 386 CB LYS A 23 -3.747 0.154 1.971 1.00 0.26 C ATOM 387 CG LYS A 23 -2.532 -0.750 2.097 1.00 0.57 C ATOM 388 CD LYS A 23 -2.067 -0.852 3.535 1.00 0.99 C ATOM 389 CE LYS A 23 -0.928 -1.848 3.683 1.00 1.50 C ATOM 390 NZ LYS A 23 -0.443 -1.940 5.086 1.00 1.93 N1+ ATOM 0 H LYS A 23 -2.607 1.406 0.168 1.00 0.13 H new ATOM 0 HA LYS A 23 -4.372 -0.764 0.138 1.00 0.18 H new ATOM 0 HB2 LYS A 23 -3.480 1.155 2.309 1.00 0.26 H new ATOM 0 HB3 LYS A 23 -4.529 -0.209 2.637 1.00 0.26 H new ATOM 0 HG2 LYS A 23 -2.775 -1.743 1.720 1.00 0.57 H new ATOM 0 HG3 LYS A 23 -1.723 -0.363 1.478 1.00 0.57 H new ATOM 0 HD2 LYS A 23 -1.742 0.128 3.884 1.00 0.99 H new ATOM 0 HD3 LYS A 23 -2.901 -1.155 4.168 1.00 0.99 H new ATOM 0 HE2 LYS A 23 -1.261 -2.831 3.350 1.00 1.50 H new ATOM 0 HE3 LYS A 23 -0.103 -1.554 3.034 1.00 1.50 H new ATOM 0 HZ1 LYS A 23 0.333 -2.630 5.140 1.00 1.93 H new ATOM 0 HZ2 LYS A 23 -0.100 -1.008 5.397 1.00 1.93 H new ATOM 0 HZ3 LYS A 23 -1.222 -2.246 5.703 1.00 1.93 H new ATOM 404 N ARG A 24 -5.845 2.093 0.171 1.00 0.17 N ATOM 405 CA ARG A 24 -7.158 2.723 0.092 1.00 0.23 C ATOM 406 C ARG A 24 -8.040 2.027 -0.951 1.00 0.22 C ATOM 407 O ARG A 24 -9.261 2.199 -0.958 1.00 0.33 O ATOM 408 CB ARG A 24 -7.033 4.217 -0.226 1.00 0.34 C ATOM 409 CG ARG A 24 -6.358 5.021 0.874 1.00 0.92 C ATOM 410 CD ARG A 24 -6.435 6.519 0.607 1.00 0.92 C ATOM 411 NE ARG A 24 -7.795 7.036 0.769 1.00 1.57 N ATOM 412 CZ ARG A 24 -8.106 8.332 0.773 1.00 1.89 C ATOM 413 NH1 ARG A 24 -7.161 9.246 0.592 1.00 1.57 N1+ ATOM 414 NH2 ARG A 24 -9.363 8.713 0.953 1.00 2.84 N ATOM 0 H ARG A 24 -5.068 2.693 -0.106 1.00 0.17 H new ATOM 0 HA ARG A 24 -7.634 2.619 1.067 1.00 0.23 H new ATOM 0 HB2 ARG A 24 -6.468 4.337 -1.150 1.00 0.34 H new ATOM 0 HB3 ARG A 24 -8.027 4.626 -0.405 1.00 0.34 H new ATOM 0 HG2 ARG A 24 -6.831 4.797 1.830 1.00 0.92 H new ATOM 0 HG3 ARG A 24 -5.314 4.719 0.956 1.00 0.92 H new ATOM 0 HD2 ARG A 24 -5.764 7.043 1.288 1.00 0.92 H new ATOM 0 HD3 ARG A 24 -6.087 6.725 -0.405 1.00 0.92 H new ATOM 0 HE ARG A 24 -8.552 6.362 0.886 1.00 1.57 H new ATOM 0 HH11 ARG A 24 -6.193 8.958 0.449 1.00 1.57 H new ATOM 0 HH12 ARG A 24 -7.403 10.237 0.596 1.00 1.57 H new ATOM 0 HH21 ARG A 24 -10.093 8.014 1.089 1.00 2.84 H new ATOM 0 HH22 ARG A 24 -9.600 9.705 0.956 1.00 2.84 H new ATOM 428 N THR A 25 -7.425 1.238 -1.827 1.00 0.21 N ATOM 429 CA THR A 25 -8.178 0.462 -2.801 1.00 0.27 C ATOM 430 C THR A 25 -8.782 -0.774 -2.144 1.00 0.26 C ATOM 431 O THR A 25 -9.802 -1.298 -2.596 1.00 0.34 O ATOM 432 CB THR A 25 -7.309 0.037 -4.005 1.00 0.37 C ATOM 433 OG1 THR A 25 -6.209 -0.777 -3.575 1.00 1.28 O ATOM 434 CG2 THR A 25 -6.783 1.255 -4.744 1.00 1.04 C ATOM 0 H THR A 25 -6.413 1.121 -1.881 1.00 0.21 H new ATOM 0 HA THR A 25 -8.974 1.106 -3.174 1.00 0.27 H new ATOM 0 HB THR A 25 -7.937 -0.544 -4.681 1.00 0.37 H new ATOM 0 HG1 THR A 25 -5.452 -0.203 -3.334 1.00 1.28 H new ATOM 0 HG21 THR A 25 -6.173 0.933 -5.588 1.00 1.04 H new ATOM 0 HG22 THR A 25 -7.621 1.850 -5.107 1.00 1.04 H new ATOM 0 HG23 THR A 25 -6.177 1.857 -4.067 1.00 1.04 H new ATOM 442 N HIS A 26 -8.153 -1.230 -1.065 1.00 0.22 N ATOM 443 CA HIS A 26 -8.655 -2.372 -0.318 1.00 0.25 C ATOM 444 C HIS A 26 -9.666 -1.903 0.720 1.00 0.32 C ATOM 445 O HIS A 26 -10.810 -2.355 0.736 1.00 0.40 O ATOM 446 CB HIS A 26 -7.518 -3.136 0.375 1.00 0.27 C ATOM 447 CG HIS A 26 -6.501 -3.732 -0.554 1.00 0.23 C ATOM 448 ND1 HIS A 26 -6.778 -4.722 -1.491 1.00 0.26 N ATOM 449 CD2 HIS A 26 -5.170 -3.479 -0.657 1.00 0.20 C ATOM 450 CE1 HIS A 26 -5.623 -5.032 -2.117 1.00 0.26 C ATOM 451 NE2 HIS A 26 -4.650 -4.302 -1.635 1.00 0.21 N ATOM 0 H HIS A 26 -7.295 -0.824 -0.691 1.00 0.22 H new ATOM 0 HA HIS A 26 -9.136 -3.050 -1.023 1.00 0.25 H new ATOM 0 HB2 HIS A 26 -7.010 -2.459 1.061 1.00 0.27 H new ATOM 0 HB3 HIS A 26 -7.951 -3.935 0.978 1.00 0.27 H new ATOM 0 HD1 HIS A 26 -7.691 -5.139 -1.673 1.00 0.26 H new ATOM 0 HD2 HIS A 26 -4.615 -2.759 -0.074 1.00 0.20 H new ATOM 0 HE1 HIS A 26 -5.518 -5.771 -2.898 1.00 0.26 H new