USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=10 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 -140:sc= 0.326 USER MOD Set 1.2: A 9 CYS SG : rot -153:sc= 0.438 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -0.952 K(o=-0.068,f=-0.9) USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.12 K(o=-0.068,f=-0.75) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -122:sc= 0.335 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 23 LYS NZ :NH3+ 163:sc= -0.0382 (180deg=-0.353) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 2 11.273 -2.118 1.678 1.00 0.48 N ATOM 28 CA PRO A 2 10.217 -1.547 0.851 1.00 0.37 C ATOM 29 C PRO A 2 8.857 -1.686 1.517 1.00 0.31 C ATOM 30 O PRO A 2 8.598 -2.662 2.224 1.00 0.43 O ATOM 31 CB PRO A 2 10.273 -2.388 -0.420 1.00 0.45 C ATOM 32 CG PRO A 2 10.763 -3.719 0.033 1.00 0.58 C ATOM 33 CD PRO A 2 11.673 -3.459 1.210 1.00 0.63 C ATOM 0 HA PRO A 2 10.354 -0.480 0.674 1.00 0.37 H new ATOM 0 HB2 PRO A 2 9.292 -2.465 -0.888 1.00 0.45 H new ATOM 0 HB3 PRO A 2 10.944 -1.948 -1.157 1.00 0.45 H new ATOM 0 HG2 PRO A 2 9.931 -4.362 0.320 1.00 0.58 H new ATOM 0 HG3 PRO A 2 11.299 -4.229 -0.768 1.00 0.58 H new ATOM 0 HD2 PRO A 2 11.542 -4.210 1.989 1.00 0.63 H new ATOM 0 HD3 PRO A 2 12.723 -3.483 0.917 1.00 0.63 H new ATOM 41 N PHE A 3 7.993 -0.719 1.290 1.00 0.19 N ATOM 42 CA PHE A 3 6.656 -0.744 1.852 1.00 0.16 C ATOM 43 C PHE A 3 5.769 -1.633 0.995 1.00 0.15 C ATOM 44 O PHE A 3 5.154 -1.180 0.034 1.00 0.18 O ATOM 45 CB PHE A 3 6.100 0.677 1.940 1.00 0.14 C ATOM 46 CG PHE A 3 6.899 1.561 2.853 1.00 0.15 C ATOM 47 CD1 PHE A 3 7.880 2.401 2.349 1.00 0.14 C ATOM 48 CD2 PHE A 3 6.675 1.545 4.219 1.00 0.22 C ATOM 49 CE1 PHE A 3 8.622 3.206 3.192 1.00 0.17 C ATOM 50 CE2 PHE A 3 7.413 2.349 5.066 1.00 0.25 C ATOM 51 CZ PHE A 3 8.388 3.180 4.551 1.00 0.21 C ATOM 0 H PHE A 3 8.193 0.100 0.716 1.00 0.19 H new ATOM 0 HA PHE A 3 6.685 -1.153 2.862 1.00 0.16 H new ATOM 0 HB2 PHE A 3 6.080 1.116 0.943 1.00 0.14 H new ATOM 0 HB3 PHE A 3 5.069 0.637 2.291 1.00 0.14 H new ATOM 0 HD1 PHE A 3 8.066 2.426 1.286 1.00 0.14 H new ATOM 0 HD2 PHE A 3 5.914 0.896 4.627 1.00 0.22 H new ATOM 0 HE1 PHE A 3 9.384 3.855 2.787 1.00 0.17 H new ATOM 0 HE2 PHE A 3 7.228 2.328 6.130 1.00 0.25 H new ATOM 0 HZ PHE A 3 8.967 3.809 5.211 1.00 0.21 H new ATOM 80 N CYS A 5 2.726 -4.237 0.111 1.00 0.13 N ATOM 81 CA CYS A 5 1.369 -4.632 0.432 1.00 0.18 C ATOM 82 C CYS A 5 1.322 -6.134 0.696 1.00 0.29 C ATOM 83 O CYS A 5 1.962 -6.917 -0.009 1.00 0.33 O ATOM 84 CB CYS A 5 0.417 -4.259 -0.709 1.00 0.13 C ATOM 85 SG CYS A 5 -1.296 -4.769 -0.436 1.00 0.20 S ATOM 0 HA CYS A 5 1.048 -4.102 1.329 1.00 0.18 H new ATOM 0 HB2 CYS A 5 0.445 -3.179 -0.853 1.00 0.13 H new ATOM 0 HB3 CYS A 5 0.778 -4.713 -1.632 1.00 0.13 H new ATOM 0 HG CYS A 5 -1.799 -5.213 -1.549 1.00 0.20 H new ATOM 90 N THR A 6 0.587 -6.527 1.724 1.00 0.42 N ATOM 91 CA THR A 6 0.472 -7.928 2.094 1.00 0.57 C ATOM 92 C THR A 6 -0.989 -8.346 2.200 1.00 0.46 C ATOM 93 O THR A 6 -1.398 -9.000 3.162 1.00 0.49 O ATOM 94 CB THR A 6 1.194 -8.203 3.425 1.00 0.85 C ATOM 95 OG1 THR A 6 0.886 -7.165 4.368 1.00 1.31 O ATOM 96 CG2 THR A 6 2.699 -8.281 3.222 1.00 1.22 C ATOM 0 H THR A 6 0.058 -5.891 2.320 1.00 0.42 H new ATOM 0 HA THR A 6 0.946 -8.517 1.309 1.00 0.57 H new ATOM 0 HB THR A 6 0.849 -9.162 3.810 1.00 0.85 H new ATOM 0 HG1 THR A 6 1.346 -7.345 5.214 1.00 1.31 H new ATOM 0 HG21 THR A 6 3.185 -8.476 4.178 1.00 1.22 H new ATOM 0 HG22 THR A 6 2.931 -9.087 2.526 1.00 1.22 H new ATOM 0 HG23 THR A 6 3.061 -7.336 2.817 1.00 1.22 H new ATOM 104 N TRP A 7 -1.775 -7.971 1.202 1.00 0.44 N ATOM 105 CA TRP A 7 -3.196 -8.263 1.207 1.00 0.38 C ATOM 106 C TRP A 7 -3.471 -9.580 0.491 1.00 0.51 C ATOM 107 O TRP A 7 -3.854 -9.596 -0.682 1.00 0.61 O ATOM 108 CB TRP A 7 -3.973 -7.129 0.541 1.00 0.39 C ATOM 109 CG TRP A 7 -5.433 -7.128 0.868 1.00 0.42 C ATOM 110 CD1 TRP A 7 -6.398 -7.920 0.320 1.00 0.49 C ATOM 111 CD2 TRP A 7 -6.094 -6.282 1.810 1.00 0.51 C ATOM 112 NE1 TRP A 7 -7.621 -7.623 0.871 1.00 0.57 N ATOM 113 CE2 TRP A 7 -7.460 -6.617 1.788 1.00 0.59 C ATOM 114 CE3 TRP A 7 -5.660 -5.273 2.672 1.00 0.62 C ATOM 115 CZ2 TRP A 7 -8.396 -5.977 2.596 1.00 0.73 C ATOM 116 CZ3 TRP A 7 -6.588 -4.637 3.472 1.00 0.78 C ATOM 117 CH2 TRP A 7 -7.943 -4.991 3.430 1.00 0.82 C ATOM 0 H TRP A 7 -1.450 -7.464 0.379 1.00 0.44 H new ATOM 0 HA TRP A 7 -3.526 -8.354 2.242 1.00 0.38 H new ATOM 0 HB2 TRP A 7 -3.541 -6.176 0.846 1.00 0.39 H new ATOM 0 HB3 TRP A 7 -3.852 -7.203 -0.540 1.00 0.39 H new ATOM 0 HD1 TRP A 7 -6.226 -8.671 -0.437 1.00 0.49 H new ATOM 0 HE1 TRP A 7 -8.504 -8.077 0.636 1.00 0.57 H new ATOM 0 HE3 TRP A 7 -4.617 -4.995 2.712 1.00 0.62 H new ATOM 0 HZ2 TRP A 7 -9.441 -6.249 2.566 1.00 0.73 H new ATOM 0 HZ3 TRP A 7 -6.264 -3.854 4.141 1.00 0.78 H new ATOM 0 HH2 TRP A 7 -8.644 -4.475 4.069 1.00 0.82 H new ATOM 146 N CYS A 9 -2.022 -9.776 -2.810 1.00 0.41 N ATOM 147 CA CYS A 9 -1.556 -8.559 -3.449 1.00 0.30 C ATOM 148 C CYS A 9 -0.270 -8.094 -2.779 1.00 0.26 C ATOM 149 O CYS A 9 -0.271 -7.764 -1.593 1.00 0.34 O ATOM 150 CB CYS A 9 -2.636 -7.482 -3.341 1.00 0.29 C ATOM 151 SG CYS A 9 -2.142 -5.854 -3.945 1.00 0.23 S ATOM 0 HA CYS A 9 -1.353 -8.749 -4.503 1.00 0.30 H new ATOM 0 HB2 CYS A 9 -3.514 -7.810 -3.898 1.00 0.29 H new ATOM 0 HB3 CYS A 9 -2.936 -7.391 -2.297 1.00 0.29 H new ATOM 0 HG CYS A 9 -2.831 -4.937 -3.333 1.00 0.23 H new ATOM 156 N GLY A 10 0.821 -8.074 -3.533 1.00 0.25 N ATOM 157 CA GLY A 10 2.106 -7.750 -2.961 1.00 0.27 C ATOM 158 C GLY A 10 2.861 -6.720 -3.770 1.00 0.21 C ATOM 159 O GLY A 10 3.944 -6.995 -4.287 1.00 0.30 O ATOM 0 H GLY A 10 0.835 -8.277 -4.532 1.00 0.25 H new ATOM 0 HA2 GLY A 10 1.964 -7.377 -1.947 1.00 0.27 H new ATOM 0 HA3 GLY A 10 2.705 -8.658 -2.886 1.00 0.27 H new ATOM 163 N LYS A 11 2.278 -5.539 -3.890 1.00 0.17 N ATOM 164 CA LYS A 11 2.908 -4.433 -4.596 1.00 0.16 C ATOM 165 C LYS A 11 3.834 -3.679 -3.644 1.00 0.16 C ATOM 166 O LYS A 11 3.460 -3.389 -2.507 1.00 0.21 O ATOM 167 CB LYS A 11 1.825 -3.510 -5.164 1.00 0.24 C ATOM 168 CG LYS A 11 2.322 -2.499 -6.186 1.00 0.75 C ATOM 169 CD LYS A 11 1.167 -1.970 -7.021 1.00 0.58 C ATOM 170 CE LYS A 11 1.634 -1.027 -8.119 1.00 1.49 C ATOM 171 NZ LYS A 11 2.095 0.282 -7.589 1.00 2.05 N1+ ATOM 0 H LYS A 11 1.360 -5.319 -3.504 1.00 0.17 H new ATOM 0 HA LYS A 11 3.507 -4.811 -5.425 1.00 0.16 H new ATOM 0 HB2 LYS A 11 1.051 -4.123 -5.626 1.00 0.24 H new ATOM 0 HB3 LYS A 11 1.356 -2.972 -4.340 1.00 0.24 H new ATOM 0 HG2 LYS A 11 2.818 -1.673 -5.677 1.00 0.75 H new ATOM 0 HG3 LYS A 11 3.064 -2.965 -6.835 1.00 0.75 H new ATOM 0 HD2 LYS A 11 0.631 -2.807 -7.468 1.00 0.58 H new ATOM 0 HD3 LYS A 11 0.462 -1.449 -6.373 1.00 0.58 H new ATOM 0 HE2 LYS A 11 2.446 -1.496 -8.675 1.00 1.49 H new ATOM 0 HE3 LYS A 11 0.818 -0.863 -8.823 1.00 1.49 H new ATOM 0 HZ1 LYS A 11 1.536 1.047 -8.019 1.00 2.05 H new ATOM 0 HZ2 LYS A 11 1.972 0.301 -6.557 1.00 2.05 H new ATOM 0 HZ3 LYS A 11 3.100 0.416 -7.820 1.00 2.05 H new ATOM 185 N ARG A 12 5.045 -3.389 -4.100 1.00 0.14 N ATOM 186 CA ARG A 12 6.051 -2.757 -3.252 1.00 0.17 C ATOM 187 C ARG A 12 6.150 -1.267 -3.528 1.00 0.15 C ATOM 188 O ARG A 12 6.177 -0.843 -4.684 1.00 0.24 O ATOM 189 CB ARG A 12 7.418 -3.413 -3.464 1.00 0.26 C ATOM 190 CG ARG A 12 7.481 -4.850 -2.981 1.00 0.83 C ATOM 191 CD ARG A 12 8.828 -5.487 -3.287 1.00 0.78 C ATOM 192 NE ARG A 12 8.939 -6.823 -2.706 1.00 1.85 N ATOM 193 CZ ARG A 12 8.881 -7.955 -3.406 1.00 2.32 C ATOM 194 NH1 ARG A 12 8.699 -7.926 -4.722 1.00 2.15 N1+ ATOM 195 NH2 ARG A 12 9.010 -9.121 -2.787 1.00 3.36 N ATOM 0 H ARG A 12 5.356 -3.581 -5.052 1.00 0.14 H new ATOM 0 HA ARG A 12 5.742 -2.895 -2.216 1.00 0.17 H new ATOM 0 HB2 ARG A 12 7.666 -3.383 -4.525 1.00 0.26 H new ATOM 0 HB3 ARG A 12 8.177 -2.829 -2.943 1.00 0.26 H new ATOM 0 HG2 ARG A 12 7.299 -4.881 -1.907 1.00 0.83 H new ATOM 0 HG3 ARG A 12 6.688 -5.429 -3.455 1.00 0.83 H new ATOM 0 HD2 ARG A 12 8.965 -5.547 -4.367 1.00 0.78 H new ATOM 0 HD3 ARG A 12 9.626 -4.854 -2.899 1.00 0.78 H new ATOM 0 HE ARG A 12 9.070 -6.894 -1.697 1.00 1.85 H new ATOM 0 HH11 ARG A 12 8.603 -7.032 -5.204 1.00 2.15 H new ATOM 0 HH12 ARG A 12 8.656 -8.798 -5.250 1.00 2.15 H new ATOM 0 HH21 ARG A 12 9.153 -9.149 -1.777 1.00 3.36 H new ATOM 0 HH22 ARG A 12 8.966 -9.989 -3.320 1.00 3.36 H new ATOM 209 N PHE A 13 6.207 -0.479 -2.466 1.00 0.10 N ATOM 210 CA PHE A 13 6.272 0.969 -2.579 1.00 0.10 C ATOM 211 C PHE A 13 7.513 1.505 -1.885 1.00 0.12 C ATOM 212 O PHE A 13 8.011 0.911 -0.930 1.00 0.18 O ATOM 213 CB PHE A 13 5.018 1.593 -1.971 1.00 0.12 C ATOM 214 CG PHE A 13 3.764 1.088 -2.610 1.00 0.14 C ATOM 215 CD1 PHE A 13 3.249 1.713 -3.729 1.00 0.19 C ATOM 216 CD2 PHE A 13 3.093 0.005 -2.078 1.00 0.16 C ATOM 217 CE1 PHE A 13 2.085 1.266 -4.310 1.00 0.22 C ATOM 218 CE2 PHE A 13 1.928 -0.450 -2.655 1.00 0.20 C ATOM 219 CZ PHE A 13 1.466 0.127 -3.811 1.00 0.21 C ATOM 0 H PHE A 13 6.210 -0.823 -1.506 1.00 0.10 H new ATOM 0 HA PHE A 13 6.328 1.235 -3.635 1.00 0.10 H new ATOM 0 HB2 PHE A 13 4.990 1.379 -0.903 1.00 0.12 H new ATOM 0 HB3 PHE A 13 5.066 2.677 -2.078 1.00 0.12 H new ATOM 0 HD1 PHE A 13 3.766 2.562 -4.152 1.00 0.19 H new ATOM 0 HD2 PHE A 13 3.485 -0.490 -1.202 1.00 0.16 H new ATOM 0 HE1 PHE A 13 1.656 1.796 -5.147 1.00 0.22 H new ATOM 0 HE2 PHE A 13 1.379 -1.260 -2.198 1.00 0.20 H new ATOM 0 HZ PHE A 13 0.623 -0.303 -4.332 1.00 0.21 H new ATOM 229 N THR A 14 8.013 2.621 -2.382 1.00 0.15 N ATOM 230 CA THR A 14 9.188 3.256 -1.817 1.00 0.17 C ATOM 231 C THR A 14 8.785 4.239 -0.718 1.00 0.13 C ATOM 232 O THR A 14 9.614 4.683 0.077 1.00 0.24 O ATOM 233 CB THR A 14 9.966 4.002 -2.920 1.00 0.28 C ATOM 234 OG1 THR A 14 10.042 3.176 -4.090 1.00 0.85 O ATOM 235 CG2 THR A 14 11.374 4.355 -2.461 1.00 0.95 C ATOM 0 H THR A 14 7.618 3.111 -3.185 1.00 0.15 H new ATOM 0 HA THR A 14 9.826 2.485 -1.385 1.00 0.17 H new ATOM 0 HB THR A 14 9.437 4.928 -3.145 1.00 0.28 H new ATOM 0 HG1 THR A 14 10.535 3.649 -4.793 1.00 0.85 H new ATOM 0 HG21 THR A 14 11.897 4.880 -3.261 1.00 0.95 H new ATOM 0 HG22 THR A 14 11.320 4.996 -1.581 1.00 0.95 H new ATOM 0 HG23 THR A 14 11.915 3.442 -2.212 1.00 0.95 H new ATOM 243 N ARG A 15 7.498 4.568 -0.675 1.00 0.13 N ATOM 244 CA ARG A 15 6.989 5.530 0.292 1.00 0.18 C ATOM 245 C ARG A 15 5.749 4.989 0.999 1.00 0.14 C ATOM 246 O ARG A 15 4.844 4.426 0.373 1.00 0.13 O ATOM 247 CB ARG A 15 6.669 6.859 -0.400 1.00 0.31 C ATOM 248 CG ARG A 15 7.900 7.578 -0.934 1.00 0.38 C ATOM 249 CD ARG A 15 7.544 8.910 -1.577 1.00 0.91 C ATOM 250 NE ARG A 15 6.740 8.742 -2.786 1.00 1.61 N ATOM 251 CZ ARG A 15 6.094 9.735 -3.396 1.00 2.07 C ATOM 252 NH1 ARG A 15 6.119 10.962 -2.888 1.00 1.87 N1+ ATOM 253 NH2 ARG A 15 5.428 9.499 -4.519 1.00 3.12 N ATOM 0 H ARG A 15 6.790 4.182 -1.299 1.00 0.13 H new ATOM 0 HA ARG A 15 7.761 5.700 1.042 1.00 0.18 H new ATOM 0 HB2 ARG A 15 5.980 6.674 -1.224 1.00 0.31 H new ATOM 0 HB3 ARG A 15 6.154 7.512 0.305 1.00 0.31 H new ATOM 0 HG2 ARG A 15 8.605 7.745 -0.120 1.00 0.38 H new ATOM 0 HG3 ARG A 15 8.402 6.944 -1.665 1.00 0.38 H new ATOM 0 HD2 ARG A 15 6.996 9.522 -0.861 1.00 0.91 H new ATOM 0 HD3 ARG A 15 8.459 9.449 -1.823 1.00 0.91 H new ATOM 0 HE ARG A 15 6.669 7.807 -3.187 1.00 1.61 H new ATOM 0 HH11 ARG A 15 6.634 11.147 -2.027 1.00 1.87 H new ATOM 0 HH12 ARG A 15 5.623 11.719 -3.358 1.00 1.87 H new ATOM 0 HH21 ARG A 15 5.411 8.559 -4.914 1.00 3.12 H new ATOM 0 HH22 ARG A 15 4.933 10.258 -4.987 1.00 3.12 H new ATOM 267 N SER A 16 5.724 5.172 2.318 1.00 0.15 N ATOM 268 CA SER A 16 4.644 4.666 3.160 1.00 0.14 C ATOM 269 C SER A 16 3.315 5.339 2.817 1.00 0.12 C ATOM 270 O SER A 16 2.250 4.726 2.927 1.00 0.15 O ATOM 271 CB SER A 16 4.984 4.884 4.639 1.00 0.22 C ATOM 272 OG SER A 16 3.982 4.352 5.489 1.00 1.22 O ATOM 0 H SER A 16 6.449 5.673 2.831 1.00 0.15 H new ATOM 0 HA SER A 16 4.538 3.598 2.972 1.00 0.14 H new ATOM 0 HB2 SER A 16 5.941 4.414 4.866 1.00 0.22 H new ATOM 0 HB3 SER A 16 5.098 5.950 4.833 1.00 0.22 H new ATOM 0 HG SER A 16 4.231 4.507 6.424 1.00 1.22 H new ATOM 278 N ASP A 17 3.383 6.600 2.396 1.00 0.14 N ATOM 279 CA ASP A 17 2.193 7.334 1.975 1.00 0.19 C ATOM 280 C ASP A 17 1.586 6.695 0.739 1.00 0.16 C ATOM 281 O ASP A 17 0.367 6.684 0.569 1.00 0.18 O ATOM 282 CB ASP A 17 2.518 8.803 1.687 1.00 0.28 C ATOM 283 CG ASP A 17 2.813 9.603 2.938 1.00 1.40 C ATOM 284 OD1 ASP A 17 1.870 10.182 3.519 1.00 2.04 O ATOM 285 OD2 ASP A 17 3.985 9.653 3.357 1.00 2.15 O1- ATOM 0 H ASP A 17 4.250 7.134 2.337 1.00 0.14 H new ATOM 0 HA ASP A 17 1.474 7.293 2.793 1.00 0.19 H new ATOM 0 HB2 ASP A 17 3.378 8.854 1.019 1.00 0.28 H new ATOM 0 HB3 ASP A 17 1.679 9.258 1.161 1.00 0.28 H new ATOM 290 N GLU A 18 2.444 6.153 -0.115 1.00 0.15 N ATOM 291 CA GLU A 18 1.999 5.487 -1.328 1.00 0.16 C ATOM 292 C GLU A 18 1.428 4.116 -1.010 1.00 0.11 C ATOM 293 O GLU A 18 0.482 3.672 -1.653 1.00 0.13 O ATOM 294 CB GLU A 18 3.141 5.373 -2.334 1.00 0.25 C ATOM 295 CG GLU A 18 3.511 6.698 -2.974 1.00 0.40 C ATOM 296 CD GLU A 18 2.353 7.312 -3.738 1.00 1.31 C ATOM 297 OE1 GLU A 18 1.751 8.284 -3.236 1.00 2.28 O ATOM 298 OE2 GLU A 18 2.038 6.827 -4.842 1.00 1.61 O1- ATOM 0 H GLU A 18 3.456 6.163 0.012 1.00 0.15 H new ATOM 0 HA GLU A 18 1.210 6.091 -1.776 1.00 0.16 H new ATOM 0 HB2 GLU A 18 4.018 4.962 -1.833 1.00 0.25 H new ATOM 0 HB3 GLU A 18 2.859 4.666 -3.115 1.00 0.25 H new ATOM 0 HG2 GLU A 18 3.842 7.392 -2.202 1.00 0.40 H new ATOM 0 HG3 GLU A 18 4.352 6.549 -3.651 1.00 0.40 H new ATOM 305 N LEU A 19 2.000 3.447 -0.013 1.00 0.11 N ATOM 306 CA LEU A 19 1.447 2.180 0.449 1.00 0.12 C ATOM 307 C LEU A 19 0.053 2.392 1.030 1.00 0.12 C ATOM 308 O LEU A 19 -0.877 1.659 0.705 1.00 0.14 O ATOM 309 CB LEU A 19 2.359 1.526 1.490 1.00 0.14 C ATOM 310 CG LEU A 19 1.789 0.262 2.143 1.00 0.15 C ATOM 311 CD1 LEU A 19 1.566 -0.831 1.107 1.00 0.17 C ATOM 312 CD2 LEU A 19 2.706 -0.233 3.251 1.00 0.17 C ATOM 0 H LEU A 19 2.835 3.757 0.484 1.00 0.11 H new ATOM 0 HA LEU A 19 1.377 1.511 -0.408 1.00 0.12 H new ATOM 0 HB2 LEU A 19 3.308 1.276 1.015 1.00 0.14 H new ATOM 0 HB3 LEU A 19 2.576 2.255 2.271 1.00 0.14 H new ATOM 0 HG LEU A 19 0.825 0.517 2.583 1.00 0.15 H new ATOM 0 HD11 LEU A 19 1.161 -1.718 1.595 1.00 0.17 H new ATOM 0 HD12 LEU A 19 0.863 -0.479 0.352 1.00 0.17 H new ATOM 0 HD13 LEU A 19 2.514 -1.080 0.631 1.00 0.17 H new ATOM 0 HD21 LEU A 19 2.282 -1.131 3.700 1.00 0.17 H new ATOM 0 HD22 LEU A 19 3.687 -0.464 2.836 1.00 0.17 H new ATOM 0 HD23 LEU A 19 2.807 0.541 4.012 1.00 0.17 H new ATOM 324 N GLN A 20 -0.090 3.409 1.878 1.00 0.15 N ATOM 325 CA GLN A 20 -1.387 3.741 2.466 1.00 0.19 C ATOM 326 C GLN A 20 -2.378 4.137 1.373 1.00 0.15 C ATOM 327 O GLN A 20 -3.540 3.711 1.378 1.00 0.16 O ATOM 328 CB GLN A 20 -1.237 4.872 3.486 1.00 0.27 C ATOM 329 CG GLN A 20 -2.562 5.367 4.045 1.00 1.15 C ATOM 330 CD GLN A 20 -2.391 6.384 5.155 1.00 1.67 C ATOM 331 OE1 GLN A 20 -1.415 6.344 5.904 1.00 2.11 O ATOM 332 NE2 GLN A 20 -3.332 7.309 5.263 1.00 2.50 N ATOM 0 H GLN A 20 0.674 4.016 2.173 1.00 0.15 H new ATOM 0 HA GLN A 20 -1.771 2.860 2.981 1.00 0.19 H new ATOM 0 HB2 GLN A 20 -0.611 4.527 4.309 1.00 0.27 H new ATOM 0 HB3 GLN A 20 -0.716 5.706 3.017 1.00 0.27 H new ATOM 0 HG2 GLN A 20 -3.147 5.811 3.240 1.00 1.15 H new ATOM 0 HG3 GLN A 20 -3.131 4.518 4.422 1.00 1.15 H new ATOM 0 HE21 GLN A 20 -4.125 7.307 4.622 1.00 2.50 H new ATOM 0 HE22 GLN A 20 -3.264 8.024 5.987 1.00 2.50 H new ATOM 341 N ARG A 21 -1.895 4.954 0.441 1.00 0.15 N ATOM 342 CA ARG A 21 -2.663 5.340 -0.737 1.00 0.19 C ATOM 343 C ARG A 21 -3.206 4.098 -1.428 1.00 0.14 C ATOM 344 O ARG A 21 -4.413 3.963 -1.644 1.00 0.16 O ATOM 345 CB ARG A 21 -1.757 6.119 -1.694 1.00 0.28 C ATOM 346 CG ARG A 21 -2.442 6.624 -2.951 1.00 0.90 C ATOM 347 CD ARG A 21 -1.442 7.323 -3.859 1.00 0.92 C ATOM 348 NE ARG A 21 -2.079 7.906 -5.037 1.00 1.52 N ATOM 349 CZ ARG A 21 -1.417 8.346 -6.104 1.00 1.91 C ATOM 350 NH1 ARG A 21 -0.092 8.238 -6.169 1.00 1.87 N1+ ATOM 351 NH2 ARG A 21 -2.085 8.896 -7.112 1.00 2.78 N ATOM 0 H ARG A 21 -0.963 5.366 0.482 1.00 0.15 H new ATOM 0 HA ARG A 21 -3.501 5.970 -0.438 1.00 0.19 H new ATOM 0 HB2 ARG A 21 -1.335 6.971 -1.160 1.00 0.28 H new ATOM 0 HB3 ARG A 21 -0.923 5.480 -1.984 1.00 0.28 H new ATOM 0 HG2 ARG A 21 -2.902 5.790 -3.481 1.00 0.90 H new ATOM 0 HG3 ARG A 21 -3.243 7.313 -2.684 1.00 0.90 H new ATOM 0 HD2 ARG A 21 -0.932 8.107 -3.299 1.00 0.92 H new ATOM 0 HD3 ARG A 21 -0.681 6.610 -4.175 1.00 0.92 H new ATOM 0 HE ARG A 21 -3.096 7.981 -5.042 1.00 1.52 H new ATOM 0 HH11 ARG A 21 0.424 7.815 -5.397 1.00 1.87 H new ATOM 0 HH12 ARG A 21 0.408 8.578 -6.991 1.00 1.87 H new ATOM 0 HH21 ARG A 21 -3.101 8.979 -7.066 1.00 2.78 H new ATOM 0 HH22 ARG A 21 -1.582 9.235 -7.932 1.00 2.78 H new ATOM 365 N HIS A 22 -2.299 3.182 -1.737 1.00 0.11 N ATOM 366 CA HIS A 22 -2.642 1.923 -2.370 1.00 0.09 C ATOM 367 C HIS A 22 -3.658 1.145 -1.534 1.00 0.11 C ATOM 368 O HIS A 22 -4.628 0.623 -2.065 1.00 0.15 O ATOM 369 CB HIS A 22 -1.370 1.096 -2.584 1.00 0.11 C ATOM 370 CG HIS A 22 -1.629 -0.327 -2.960 1.00 0.11 C ATOM 371 ND1 HIS A 22 -1.743 -0.788 -4.266 1.00 0.18 N ATOM 372 CD2 HIS A 22 -1.847 -1.399 -2.159 1.00 0.11 C ATOM 373 CE1 HIS A 22 -2.042 -2.098 -4.211 1.00 0.21 C ATOM 374 NE2 HIS A 22 -2.110 -2.481 -2.961 1.00 0.15 N ATOM 0 H HIS A 22 -1.302 3.295 -1.554 1.00 0.11 H new ATOM 0 HA HIS A 22 -3.102 2.130 -3.336 1.00 0.09 H new ATOM 0 HB2 HIS A 22 -0.771 1.565 -3.365 1.00 0.11 H new ATOM 0 HB3 HIS A 22 -0.776 1.118 -1.670 1.00 0.11 H new ATOM 0 HD1 HIS A 22 -1.622 -0.233 -5.113 1.00 0.18 H new ATOM 0 HD2 HIS A 22 -1.819 -1.401 -1.079 1.00 0.11 H new ATOM 0 HE1 HIS A 22 -2.202 -2.737 -5.067 1.00 0.21 H new ATOM 382 N LYS A 23 -3.430 1.085 -0.226 1.00 0.13 N ATOM 383 CA LYS A 23 -4.317 0.358 0.680 1.00 0.18 C ATOM 384 C LYS A 23 -5.752 0.859 0.577 1.00 0.17 C ATOM 385 O LYS A 23 -6.700 0.097 0.789 1.00 0.21 O ATOM 386 CB LYS A 23 -3.836 0.480 2.125 1.00 0.26 C ATOM 387 CG LYS A 23 -2.568 -0.299 2.427 1.00 0.57 C ATOM 388 CD LYS A 23 -2.787 -1.798 2.304 1.00 0.99 C ATOM 389 CE LYS A 23 -1.547 -2.572 2.712 1.00 1.50 C ATOM 390 NZ LYS A 23 -1.204 -2.348 4.140 1.00 1.93 N1+ ATOM 0 H LYS A 23 -2.636 1.532 0.233 1.00 0.13 H new ATOM 0 HA LYS A 23 -4.294 -0.690 0.381 1.00 0.18 H new ATOM 0 HB2 LYS A 23 -3.665 1.532 2.352 1.00 0.26 H new ATOM 0 HB3 LYS A 23 -4.628 0.135 2.790 1.00 0.26 H new ATOM 0 HG2 LYS A 23 -1.779 0.011 1.742 1.00 0.57 H new ATOM 0 HG3 LYS A 23 -2.227 -0.062 3.435 1.00 0.57 H new ATOM 0 HD2 LYS A 23 -3.628 -2.097 2.930 1.00 0.99 H new ATOM 0 HD3 LYS A 23 -3.051 -2.046 1.276 1.00 0.99 H new ATOM 0 HE2 LYS A 23 -1.709 -3.636 2.539 1.00 1.50 H new ATOM 0 HE3 LYS A 23 -0.708 -2.271 2.085 1.00 1.50 H new ATOM 0 HZ1 LYS A 23 -0.549 -3.090 4.460 1.00 1.93 H new ATOM 0 HZ2 LYS A 23 -0.752 -1.418 4.247 1.00 1.93 H new ATOM 0 HZ3 LYS A 23 -2.071 -2.380 4.714 1.00 1.93 H new ATOM 404 N ARG A 24 -5.912 2.134 0.228 1.00 0.17 N ATOM 405 CA ARG A 24 -7.244 2.714 0.086 1.00 0.23 C ATOM 406 C ARG A 24 -8.013 2.088 -1.080 1.00 0.22 C ATOM 407 O ARG A 24 -9.204 2.353 -1.255 1.00 0.33 O ATOM 408 CB ARG A 24 -7.167 4.231 -0.085 1.00 0.34 C ATOM 409 CG ARG A 24 -6.815 4.970 1.194 1.00 0.92 C ATOM 410 CD ARG A 24 -6.819 6.477 0.982 1.00 0.92 C ATOM 411 NE ARG A 24 -8.110 6.957 0.488 1.00 1.57 N ATOM 412 CZ ARG A 24 -8.666 8.114 0.842 1.00 1.89 C ATOM 413 NH1 ARG A 24 -8.070 8.902 1.731 1.00 1.57 N1+ ATOM 414 NH2 ARG A 24 -9.827 8.476 0.312 1.00 2.84 N ATOM 0 H ARG A 24 -5.144 2.779 0.040 1.00 0.17 H new ATOM 0 HA ARG A 24 -7.789 2.494 1.004 1.00 0.23 H new ATOM 0 HB2 ARG A 24 -6.423 4.465 -0.846 1.00 0.34 H new ATOM 0 HB3 ARG A 24 -8.126 4.596 -0.453 1.00 0.34 H new ATOM 0 HG2 ARG A 24 -7.529 4.709 1.975 1.00 0.92 H new ATOM 0 HG3 ARG A 24 -5.832 4.652 1.541 1.00 0.92 H new ATOM 0 HD2 ARG A 24 -6.582 6.976 1.922 1.00 0.92 H new ATOM 0 HD3 ARG A 24 -6.037 6.745 0.272 1.00 0.92 H new ATOM 0 HE ARG A 24 -8.617 6.366 -0.171 1.00 1.57 H new ATOM 0 HH11 ARG A 24 -7.182 8.622 2.146 1.00 1.57 H new ATOM 0 HH12 ARG A 24 -8.501 9.787 1.998 1.00 1.57 H new ATOM 0 HH21 ARG A 24 -10.290 7.869 -0.364 1.00 2.84 H new ATOM 0 HH22 ARG A 24 -10.256 9.361 0.581 1.00 2.84 H new ATOM 428 N THR A 25 -7.339 1.266 -1.879 1.00 0.21 N ATOM 429 CA THR A 25 -8.007 0.541 -2.948 1.00 0.27 C ATOM 430 C THR A 25 -8.634 -0.738 -2.389 1.00 0.26 C ATOM 431 O THR A 25 -9.649 -1.220 -2.895 1.00 0.34 O ATOM 432 CB THR A 25 -7.048 0.205 -4.125 1.00 0.37 C ATOM 433 OG1 THR A 25 -7.797 0.036 -5.336 1.00 1.28 O ATOM 434 CG2 THR A 25 -6.251 -1.067 -3.864 1.00 1.04 C ATOM 0 H THR A 25 -6.337 1.088 -1.805 1.00 0.21 H new ATOM 0 HA THR A 25 -8.786 1.188 -3.350 1.00 0.27 H new ATOM 0 HB THR A 25 -6.351 1.038 -4.220 1.00 0.37 H new ATOM 0 HG1 THR A 25 -7.185 -0.174 -6.072 1.00 1.28 H new ATOM 0 HG21 THR A 25 -5.594 -1.265 -4.711 1.00 1.04 H new ATOM 0 HG22 THR A 25 -5.652 -0.943 -2.962 1.00 1.04 H new ATOM 0 HG23 THR A 25 -6.936 -1.905 -3.733 1.00 1.04 H new ATOM 442 N HIS A 26 -8.041 -1.266 -1.320 1.00 0.22 N ATOM 443 CA HIS A 26 -8.560 -2.460 -0.672 1.00 0.25 C ATOM 444 C HIS A 26 -9.678 -2.075 0.282 1.00 0.32 C ATOM 445 O HIS A 26 -10.734 -2.709 0.316 1.00 0.40 O ATOM 446 CB HIS A 26 -7.458 -3.201 0.093 1.00 0.27 C ATOM 447 CG HIS A 26 -6.386 -3.791 -0.773 1.00 0.23 C ATOM 448 ND1 HIS A 26 -6.587 -4.849 -1.654 1.00 0.26 N ATOM 449 CD2 HIS A 26 -5.069 -3.474 -0.863 1.00 0.20 C ATOM 450 CE1 HIS A 26 -5.406 -5.132 -2.236 1.00 0.26 C ATOM 451 NE2 HIS A 26 -4.485 -4.324 -1.780 1.00 0.21 N ATOM 0 H HIS A 26 -7.201 -0.883 -0.887 1.00 0.22 H new ATOM 0 HA HIS A 26 -8.945 -3.128 -1.443 1.00 0.25 H new ATOM 0 HB2 HIS A 26 -6.997 -2.511 0.800 1.00 0.27 H new ATOM 0 HB3 HIS A 26 -7.914 -3.999 0.679 1.00 0.27 H new ATOM 0 HD1 HIS A 26 -7.472 -5.326 -1.828 1.00 0.26 H new ATOM 0 HD2 HIS A 26 -4.566 -2.693 -0.313 1.00 0.20 H new ATOM 0 HE1 HIS A 26 -5.244 -5.909 -2.969 1.00 0.26 H new