USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 180 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 -126:sc= 0.775 USER MOD Set 1.2: A 10 CYS SG : rot -163:sc= 0.424 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -1.01 K(o=0.22,f=-0.9) USER MOD Set 1.4: A 27 HIS : no HE2:sc= 0.0325 K(o=0.22,f=-0.71) USER MOD Single : A 6 THR OG1 : rot -47:sc= 0.532 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.189 X(o=-0.19,f=0) USER MOD Single : A 24 LYS NZ :NH3+ 162:sc= -0.0463 (180deg=-0.331) USER MOD Single : A 26 THR OG1 : rot -68:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 5 1.750 -4.384 1.021 1.00 0.16 N ATOM 81 CA CYS A 5 0.350 -4.463 1.378 1.00 0.19 C ATOM 82 C CYS A 5 -0.039 -5.916 1.573 1.00 0.26 C ATOM 83 O CYS A 5 0.350 -6.777 0.785 1.00 0.38 O ATOM 84 CB CYS A 5 -0.518 -3.827 0.295 1.00 0.25 C ATOM 85 SG CYS A 5 -2.290 -4.123 0.502 1.00 0.26 S ATOM 0 HA CYS A 5 0.190 -3.916 2.307 1.00 0.19 H new ATOM 0 HB2 CYS A 5 -0.339 -2.752 0.285 1.00 0.25 H new ATOM 0 HB3 CYS A 5 -0.207 -4.211 -0.677 1.00 0.25 H new ATOM 0 HG CYS A 5 -2.776 -4.629 -0.592 1.00 0.26 H new ATOM 90 N THR A 6 -0.790 -6.191 2.621 1.00 0.37 N ATOM 91 CA THR A 6 -1.218 -7.545 2.900 1.00 0.52 C ATOM 92 C THR A 6 -2.721 -7.563 3.193 1.00 0.45 C ATOM 93 O THR A 6 -3.219 -8.363 3.986 1.00 0.57 O ATOM 94 CB THR A 6 -0.397 -8.147 4.070 1.00 0.76 C ATOM 95 OG1 THR A 6 -0.732 -9.527 4.278 1.00 1.70 O ATOM 96 CG2 THR A 6 -0.612 -7.364 5.357 1.00 1.00 C ATOM 0 H THR A 6 -1.115 -5.495 3.292 1.00 0.37 H new ATOM 0 HA THR A 6 -1.036 -8.168 2.024 1.00 0.52 H new ATOM 0 HB THR A 6 0.655 -8.079 3.795 1.00 0.76 H new ATOM 0 HG1 THR A 6 -1.707 -9.629 4.288 1.00 1.70 H new ATOM 0 HG21 THR A 6 -0.023 -7.811 6.158 1.00 1.00 H new ATOM 0 HG22 THR A 6 -0.299 -6.330 5.210 1.00 1.00 H new ATOM 0 HG23 THR A 6 -1.668 -7.389 5.626 1.00 1.00 H new ATOM 104 N TRP A 7 -3.441 -6.666 2.528 1.00 0.34 N ATOM 105 CA TRP A 7 -4.881 -6.558 2.696 1.00 0.42 C ATOM 106 C TRP A 7 -5.593 -7.592 1.827 1.00 0.51 C ATOM 107 O TRP A 7 -5.337 -7.675 0.628 1.00 0.54 O ATOM 108 CB TRP A 7 -5.353 -5.151 2.319 1.00 0.47 C ATOM 109 CG TRP A 7 -6.781 -4.880 2.685 1.00 0.68 C ATOM 110 CD1 TRP A 7 -7.227 -4.283 3.825 1.00 0.82 C ATOM 111 CD2 TRP A 7 -7.951 -5.200 1.917 1.00 0.83 C ATOM 112 NE1 TRP A 7 -8.594 -4.201 3.813 1.00 1.02 N ATOM 113 CE2 TRP A 7 -9.063 -4.758 2.654 1.00 1.02 C ATOM 114 CE3 TRP A 7 -8.165 -5.812 0.679 1.00 0.90 C ATOM 115 CZ2 TRP A 7 -10.367 -4.909 2.197 1.00 1.23 C ATOM 116 CZ3 TRP A 7 -9.461 -5.963 0.226 1.00 1.12 C ATOM 117 CH2 TRP A 7 -10.546 -5.512 0.982 1.00 1.26 C ATOM 0 H TRP A 7 -3.045 -6.000 1.864 1.00 0.34 H new ATOM 0 HA TRP A 7 -5.124 -6.746 3.742 1.00 0.42 H new ATOM 0 HB2 TRP A 7 -4.715 -4.418 2.812 1.00 0.47 H new ATOM 0 HB3 TRP A 7 -5.229 -5.010 1.245 1.00 0.47 H new ATOM 0 HD1 TRP A 7 -6.594 -3.926 4.624 1.00 0.82 H new ATOM 0 HE1 TRP A 7 -9.169 -3.791 4.549 1.00 1.02 H new ATOM 0 HE3 TRP A 7 -7.332 -6.161 0.087 1.00 0.90 H new ATOM 0 HZ2 TRP A 7 -11.208 -4.563 2.780 1.00 1.23 H new ATOM 0 HZ3 TRP A 7 -9.639 -6.437 -0.728 1.00 1.12 H new ATOM 0 HH2 TRP A 7 -11.547 -5.642 0.599 1.00 1.26 H new ATOM 142 N GLY A 9 -6.522 -10.417 -0.378 1.00 0.77 N ATOM 143 CA GLY A 9 -5.682 -11.259 -1.204 1.00 0.83 C ATOM 144 C GLY A 9 -4.679 -10.446 -1.991 1.00 0.70 C ATOM 145 O GLY A 9 -4.039 -10.948 -2.916 1.00 0.78 O ATOM 0 HA2 GLY A 9 -5.156 -11.977 -0.575 1.00 0.83 H new ATOM 0 HA3 GLY A 9 -6.305 -11.833 -1.891 1.00 0.83 H new ATOM 149 N CYS A 10 -4.546 -9.185 -1.618 1.00 0.55 N ATOM 150 CA CYS A 10 -3.633 -8.271 -2.278 1.00 0.44 C ATOM 151 C CYS A 10 -2.254 -8.343 -1.624 1.00 0.48 C ATOM 152 O CYS A 10 -2.146 -8.526 -0.409 1.00 0.94 O ATOM 153 CB CYS A 10 -4.206 -6.855 -2.194 1.00 0.34 C ATOM 154 SG CYS A 10 -3.151 -5.552 -2.866 1.00 0.33 S ATOM 0 H CYS A 10 -5.069 -8.767 -0.848 1.00 0.55 H new ATOM 0 HA CYS A 10 -3.520 -8.549 -3.326 1.00 0.44 H new ATOM 0 HB2 CYS A 10 -5.160 -6.835 -2.721 1.00 0.34 H new ATOM 0 HB3 CYS A 10 -4.415 -6.627 -1.149 1.00 0.34 H new ATOM 0 HG CYS A 10 -3.557 -4.397 -2.429 1.00 0.33 H new ATOM 159 N GLY A 11 -1.209 -8.219 -2.432 1.00 0.40 N ATOM 160 CA GLY A 11 0.142 -8.293 -1.916 1.00 0.34 C ATOM 161 C GLY A 11 1.111 -7.449 -2.718 1.00 0.30 C ATOM 162 O GLY A 11 2.210 -7.896 -3.049 1.00 0.43 O ATOM 0 H GLY A 11 -1.275 -8.068 -3.439 1.00 0.40 H new ATOM 0 HA2 GLY A 11 0.150 -7.963 -0.877 1.00 0.34 H new ATOM 0 HA3 GLY A 11 0.475 -9.331 -1.924 1.00 0.34 H new ATOM 166 N LYS A 12 0.701 -6.229 -3.043 1.00 0.25 N ATOM 167 CA LYS A 12 1.542 -5.318 -3.806 1.00 0.25 C ATOM 168 C LYS A 12 2.638 -4.746 -2.911 1.00 0.19 C ATOM 169 O LYS A 12 2.392 -4.399 -1.753 1.00 0.20 O ATOM 170 CB LYS A 12 0.697 -4.199 -4.423 1.00 0.32 C ATOM 171 CG LYS A 12 1.470 -3.306 -5.382 1.00 0.37 C ATOM 172 CD LYS A 12 0.536 -2.407 -6.179 1.00 0.63 C ATOM 173 CE LYS A 12 1.297 -1.539 -7.170 1.00 0.95 C ATOM 174 NZ LYS A 12 0.381 -0.716 -8.000 1.00 1.57 N1+ ATOM 0 H LYS A 12 -0.211 -5.848 -2.789 1.00 0.25 H new ATOM 0 HA LYS A 12 2.014 -5.869 -4.619 1.00 0.25 H new ATOM 0 HB2 LYS A 12 -0.146 -4.643 -4.953 1.00 0.32 H new ATOM 0 HB3 LYS A 12 0.283 -3.585 -3.623 1.00 0.32 H new ATOM 0 HG2 LYS A 12 2.177 -2.694 -4.822 1.00 0.37 H new ATOM 0 HG3 LYS A 12 2.054 -3.923 -6.065 1.00 0.37 H new ATOM 0 HD2 LYS A 12 -0.189 -3.020 -6.715 1.00 0.63 H new ATOM 0 HD3 LYS A 12 -0.027 -1.771 -5.496 1.00 0.63 H new ATOM 0 HE2 LYS A 12 1.983 -0.886 -6.630 1.00 0.95 H new ATOM 0 HE3 LYS A 12 1.903 -2.173 -7.817 1.00 0.95 H new ATOM 0 HZ1 LYS A 12 0.937 -0.139 -8.662 1.00 1.57 H new ATOM 0 HZ2 LYS A 12 -0.257 -1.339 -8.535 1.00 1.57 H new ATOM 0 HZ3 LYS A 12 -0.180 -0.093 -7.384 1.00 1.57 H new ATOM 188 N ARG A 13 3.845 -4.657 -3.451 1.00 0.19 N ATOM 189 CA ARG A 13 5.005 -4.261 -2.668 1.00 0.17 C ATOM 190 C ARG A 13 5.499 -2.878 -3.070 1.00 0.14 C ATOM 191 O ARG A 13 5.398 -2.483 -4.230 1.00 0.22 O ATOM 192 CB ARG A 13 6.121 -5.288 -2.835 1.00 0.25 C ATOM 193 CG ARG A 13 5.707 -6.688 -2.422 1.00 0.35 C ATOM 194 CD ARG A 13 6.805 -7.704 -2.682 1.00 0.46 C ATOM 195 NE ARG A 13 6.384 -9.056 -2.323 1.00 1.40 N ATOM 196 CZ ARG A 13 7.170 -9.955 -1.734 1.00 1.98 C ATOM 197 NH1 ARG A 13 8.437 -9.663 -1.453 1.00 1.93 N1+ ATOM 198 NH2 ARG A 13 6.686 -11.154 -1.434 1.00 3.11 N ATOM 0 H ARG A 13 4.046 -4.854 -4.431 1.00 0.19 H new ATOM 0 HA ARG A 13 4.708 -4.218 -1.620 1.00 0.17 H new ATOM 0 HB2 ARG A 13 6.441 -5.302 -3.877 1.00 0.25 H new ATOM 0 HB3 ARG A 13 6.982 -4.980 -2.242 1.00 0.25 H new ATOM 0 HG2 ARG A 13 5.451 -6.693 -1.362 1.00 0.35 H new ATOM 0 HG3 ARG A 13 4.809 -6.977 -2.968 1.00 0.35 H new ATOM 0 HD2 ARG A 13 7.084 -7.677 -3.735 1.00 0.46 H new ATOM 0 HD3 ARG A 13 7.693 -7.435 -2.110 1.00 0.46 H new ATOM 0 HE ARG A 13 5.425 -9.329 -2.538 1.00 1.40 H new ATOM 0 HH11 ARG A 13 8.813 -8.745 -1.689 1.00 1.93 H new ATOM 0 HH12 ARG A 13 9.032 -10.357 -1.002 1.00 1.93 H new ATOM 0 HH21 ARG A 13 5.717 -11.383 -1.655 1.00 3.11 H new ATOM 0 HH22 ARG A 13 7.283 -11.847 -0.983 1.00 3.11 H new ATOM 212 N PHE A 14 6.025 -2.153 -2.093 1.00 0.13 N ATOM 213 CA PHE A 14 6.508 -0.797 -2.298 1.00 0.15 C ATOM 214 C PHE A 14 7.831 -0.609 -1.568 1.00 0.18 C ATOM 215 O PHE A 14 8.302 -1.515 -0.879 1.00 0.32 O ATOM 216 CB PHE A 14 5.485 0.209 -1.766 1.00 0.20 C ATOM 217 CG PHE A 14 4.104 -0.010 -2.305 1.00 0.20 C ATOM 218 CD1 PHE A 14 3.197 -0.788 -1.612 1.00 0.25 C ATOM 219 CD2 PHE A 14 3.710 0.579 -3.496 1.00 0.23 C ATOM 220 CE1 PHE A 14 1.919 -0.976 -2.093 1.00 0.29 C ATOM 221 CE2 PHE A 14 2.433 0.393 -3.983 1.00 0.27 C ATOM 222 CZ PHE A 14 1.567 -0.448 -3.328 1.00 0.29 C ATOM 0 H PHE A 14 6.128 -2.490 -1.136 1.00 0.13 H new ATOM 0 HA PHE A 14 6.653 -0.630 -3.365 1.00 0.15 H new ATOM 0 HB2 PHE A 14 5.457 0.148 -0.678 1.00 0.20 H new ATOM 0 HB3 PHE A 14 5.811 1.218 -2.020 1.00 0.20 H new ATOM 0 HD1 PHE A 14 3.492 -1.254 -0.683 1.00 0.25 H new ATOM 0 HD2 PHE A 14 4.409 1.189 -4.048 1.00 0.23 H new ATOM 0 HE1 PHE A 14 1.196 -1.530 -1.513 1.00 0.29 H new ATOM 0 HE2 PHE A 14 2.115 0.908 -4.878 1.00 0.27 H new ATOM 0 HZ PHE A 14 0.615 -0.698 -3.772 1.00 0.29 H new ATOM 232 N THR A 15 8.438 0.552 -1.731 1.00 0.14 N ATOM 233 CA THR A 15 9.658 0.875 -1.010 1.00 0.17 C ATOM 234 C THR A 15 9.471 2.172 -0.219 1.00 0.17 C ATOM 235 O THR A 15 10.374 2.640 0.478 1.00 0.32 O ATOM 236 CB THR A 15 10.849 1.012 -1.982 1.00 0.27 C ATOM 237 OG1 THR A 15 10.783 -0.030 -2.969 1.00 1.05 O ATOM 238 CG2 THR A 15 12.179 0.918 -1.245 1.00 1.06 C ATOM 0 H THR A 15 8.107 1.287 -2.356 1.00 0.14 H new ATOM 0 HA THR A 15 9.874 0.062 -0.317 1.00 0.17 H new ATOM 0 HB THR A 15 10.787 1.990 -2.459 1.00 0.27 H new ATOM 0 HG1 THR A 15 11.538 0.057 -3.588 1.00 1.05 H new ATOM 0 HG21 THR A 15 12.998 1.018 -1.958 1.00 1.06 H new ATOM 0 HG22 THR A 15 12.242 1.716 -0.505 1.00 1.06 H new ATOM 0 HG23 THR A 15 12.250 -0.048 -0.744 1.00 1.06 H new ATOM 246 N ARG A 16 8.277 2.743 -0.328 1.00 0.16 N ATOM 247 CA ARG A 16 7.941 3.966 0.381 1.00 0.19 C ATOM 248 C ARG A 16 6.601 3.815 1.095 1.00 0.12 C ATOM 249 O ARG A 16 5.632 3.287 0.534 1.00 0.13 O ATOM 250 CB ARG A 16 7.882 5.142 -0.595 1.00 0.34 C ATOM 251 CG ARG A 16 9.226 5.513 -1.188 1.00 0.50 C ATOM 252 CD ARG A 16 10.122 6.196 -0.166 1.00 0.95 C ATOM 253 NE ARG A 16 9.543 7.452 0.318 1.00 1.65 N ATOM 254 CZ ARG A 16 10.183 8.313 1.110 1.00 2.28 C ATOM 255 NH1 ARG A 16 11.429 8.071 1.493 1.00 2.39 N1+ ATOM 256 NH2 ARG A 16 9.578 9.424 1.507 1.00 3.20 N ATOM 0 H ARG A 16 7.522 2.373 -0.906 1.00 0.16 H new ATOM 0 HA ARG A 16 8.715 4.160 1.124 1.00 0.19 H new ATOM 0 HB2 ARG A 16 7.194 4.896 -1.404 1.00 0.34 H new ATOM 0 HB3 ARG A 16 7.471 6.010 -0.079 1.00 0.34 H new ATOM 0 HG2 ARG A 16 9.719 4.616 -1.562 1.00 0.50 H new ATOM 0 HG3 ARG A 16 9.077 6.175 -2.041 1.00 0.50 H new ATOM 0 HD2 ARG A 16 10.288 5.525 0.677 1.00 0.95 H new ATOM 0 HD3 ARG A 16 11.096 6.394 -0.613 1.00 0.95 H new ATOM 0 HE ARG A 16 8.591 7.682 0.031 1.00 1.65 H new ATOM 0 HH11 ARG A 16 11.903 7.223 1.182 1.00 2.39 H new ATOM 0 HH12 ARG A 16 11.914 8.733 2.099 1.00 2.39 H new ATOM 0 HH21 ARG A 16 8.623 9.620 1.207 1.00 3.20 H new ATOM 0 HH22 ARG A 16 10.067 10.083 2.113 1.00 3.20 H new ATOM 270 N SER A 17 6.558 4.283 2.337 1.00 0.13 N ATOM 271 CA SER A 17 5.370 4.175 3.166 1.00 0.14 C ATOM 272 C SER A 17 4.248 5.036 2.597 1.00 0.13 C ATOM 273 O SER A 17 3.074 4.716 2.745 1.00 0.18 O ATOM 274 CB SER A 17 5.695 4.596 4.604 1.00 0.23 C ATOM 275 OG SER A 17 4.655 4.243 5.503 1.00 1.25 O ATOM 0 H SER A 17 7.344 4.746 2.794 1.00 0.13 H new ATOM 0 HA SER A 17 5.036 3.137 3.173 1.00 0.14 H new ATOM 0 HB2 SER A 17 6.625 4.123 4.920 1.00 0.23 H new ATOM 0 HB3 SER A 17 5.857 5.673 4.640 1.00 0.23 H new ATOM 0 HG SER A 17 4.897 4.525 6.410 1.00 1.25 H new ATOM 281 N ASP A 18 4.619 6.127 1.934 1.00 0.15 N ATOM 282 CA ASP A 18 3.639 7.013 1.308 1.00 0.23 C ATOM 283 C ASP A 18 2.944 6.320 0.140 1.00 0.19 C ATOM 284 O ASP A 18 1.755 6.538 -0.100 1.00 0.21 O ATOM 285 CB ASP A 18 4.290 8.322 0.840 1.00 0.38 C ATOM 286 CG ASP A 18 5.390 8.122 -0.184 1.00 1.26 C ATOM 287 OD1 ASP A 18 5.093 8.153 -1.398 1.00 1.91 O ATOM 288 OD2 ASP A 18 6.554 7.914 0.217 1.00 2.04 O1- ATOM 0 H ASP A 18 5.589 6.420 1.816 1.00 0.15 H new ATOM 0 HA ASP A 18 2.890 7.256 2.061 1.00 0.23 H new ATOM 0 HB2 ASP A 18 3.522 8.968 0.414 1.00 0.38 H new ATOM 0 HB3 ASP A 18 4.701 8.843 1.705 1.00 0.38 H new ATOM 293 N GLU A 19 3.681 5.468 -0.567 1.00 0.18 N ATOM 294 CA GLU A 19 3.110 4.689 -1.653 1.00 0.20 C ATOM 295 C GLU A 19 2.133 3.673 -1.096 1.00 0.12 C ATOM 296 O GLU A 19 1.021 3.526 -1.598 1.00 0.14 O ATOM 297 CB GLU A 19 4.199 3.967 -2.443 1.00 0.29 C ATOM 298 CG GLU A 19 5.132 4.886 -3.208 1.00 0.49 C ATOM 299 CD GLU A 19 6.167 4.115 -3.999 1.00 1.62 C ATOM 300 OE1 GLU A 19 7.167 3.663 -3.402 1.00 2.45 O ATOM 301 OE2 GLU A 19 5.988 3.955 -5.221 1.00 2.12 O1- ATOM 0 H GLU A 19 4.674 5.302 -0.405 1.00 0.18 H new ATOM 0 HA GLU A 19 2.591 5.372 -2.325 1.00 0.20 H new ATOM 0 HB2 GLU A 19 4.789 3.361 -1.755 1.00 0.29 H new ATOM 0 HB3 GLU A 19 3.727 3.281 -3.147 1.00 0.29 H new ATOM 0 HG2 GLU A 19 4.550 5.511 -3.885 1.00 0.49 H new ATOM 0 HG3 GLU A 19 5.634 5.555 -2.510 1.00 0.49 H new ATOM 308 N LEU A 20 2.558 2.986 -0.042 1.00 0.11 N ATOM 309 CA LEU A 20 1.724 1.985 0.608 1.00 0.12 C ATOM 310 C LEU A 20 0.449 2.615 1.161 1.00 0.11 C ATOM 311 O LEU A 20 -0.639 2.066 1.002 1.00 0.14 O ATOM 312 CB LEU A 20 2.506 1.285 1.724 1.00 0.15 C ATOM 313 CG LEU A 20 1.696 0.305 2.577 1.00 0.18 C ATOM 314 CD1 LEU A 20 1.118 -0.804 1.716 1.00 0.22 C ATOM 315 CD2 LEU A 20 2.558 -0.278 3.686 1.00 0.22 C ATOM 0 H LEU A 20 3.478 3.105 0.381 1.00 0.11 H new ATOM 0 HA LEU A 20 1.438 1.242 -0.136 1.00 0.12 H new ATOM 0 HB2 LEU A 20 3.342 0.747 1.277 1.00 0.15 H new ATOM 0 HB3 LEU A 20 2.931 2.045 2.379 1.00 0.15 H new ATOM 0 HG LEU A 20 0.871 0.852 3.033 1.00 0.18 H new ATOM 0 HD11 LEU A 20 0.546 -1.490 2.341 1.00 0.22 H new ATOM 0 HD12 LEU A 20 0.464 -0.373 0.958 1.00 0.22 H new ATOM 0 HD13 LEU A 20 1.928 -1.347 1.230 1.00 0.22 H new ATOM 0 HD21 LEU A 20 1.965 -0.972 4.281 1.00 0.22 H new ATOM 0 HD22 LEU A 20 3.405 -0.807 3.249 1.00 0.22 H new ATOM 0 HD23 LEU A 20 2.923 0.527 4.324 1.00 0.22 H new ATOM 327 N GLN A 21 0.588 3.775 1.796 1.00 0.12 N ATOM 328 CA GLN A 21 -0.558 4.481 2.358 1.00 0.15 C ATOM 329 C GLN A 21 -1.540 4.883 1.264 1.00 0.13 C ATOM 330 O GLN A 21 -2.743 4.622 1.369 1.00 0.14 O ATOM 331 CB GLN A 21 -0.101 5.715 3.141 1.00 0.19 C ATOM 332 CG GLN A 21 0.635 5.379 4.428 1.00 0.24 C ATOM 333 CD GLN A 21 1.133 6.612 5.155 1.00 0.30 C ATOM 334 OE1 GLN A 21 0.438 7.172 6.003 1.00 1.10 O ATOM 335 NE2 GLN A 21 2.340 7.042 4.831 1.00 1.20 N ATOM 0 H GLN A 21 1.482 4.246 1.934 1.00 0.12 H new ATOM 0 HA GLN A 21 -1.067 3.803 3.043 1.00 0.15 H new ATOM 0 HB2 GLN A 21 0.549 6.318 2.507 1.00 0.19 H new ATOM 0 HB3 GLN A 21 -0.971 6.327 3.379 1.00 0.19 H new ATOM 0 HG2 GLN A 21 -0.029 4.818 5.086 1.00 0.24 H new ATOM 0 HG3 GLN A 21 1.481 4.730 4.200 1.00 0.24 H new ATOM 0 HE21 GLN A 21 2.884 6.549 4.123 1.00 1.20 H new ATOM 0 HE22 GLN A 21 2.728 7.867 5.289 1.00 1.20 H new ATOM 344 N ARG A 22 -1.021 5.501 0.205 1.00 0.13 N ATOM 345 CA ARG A 22 -1.853 5.891 -0.925 1.00 0.15 C ATOM 346 C ARG A 22 -2.551 4.667 -1.505 1.00 0.13 C ATOM 347 O ARG A 22 -3.754 4.688 -1.765 1.00 0.17 O ATOM 348 CB ARG A 22 -1.021 6.576 -2.013 1.00 0.24 C ATOM 349 CG ARG A 22 -1.851 7.022 -3.203 1.00 0.88 C ATOM 350 CD ARG A 22 -0.993 7.630 -4.300 1.00 1.15 C ATOM 351 NE ARG A 22 -1.809 8.060 -5.431 1.00 2.03 N ATOM 352 CZ ARG A 22 -1.322 8.461 -6.599 1.00 2.63 C ATOM 353 NH1 ARG A 22 -0.011 8.492 -6.801 1.00 2.75 N1+ ATOM 354 NH2 ARG A 22 -2.150 8.830 -7.566 1.00 3.55 N ATOM 0 H ARG A 22 -0.034 5.740 0.108 1.00 0.13 H new ATOM 0 HA ARG A 22 -2.599 6.600 -0.567 1.00 0.15 H new ATOM 0 HB2 ARG A 22 -0.516 7.442 -1.585 1.00 0.24 H new ATOM 0 HB3 ARG A 22 -0.245 5.891 -2.355 1.00 0.24 H new ATOM 0 HG2 ARG A 22 -2.399 6.169 -3.603 1.00 0.88 H new ATOM 0 HG3 ARG A 22 -2.591 7.752 -2.875 1.00 0.88 H new ATOM 0 HD2 ARG A 22 -0.440 8.481 -3.903 1.00 1.15 H new ATOM 0 HD3 ARG A 22 -0.257 6.900 -4.636 1.00 1.15 H new ATOM 0 HE ARG A 22 -2.822 8.052 -5.316 1.00 2.03 H new ATOM 0 HH11 ARG A 22 0.626 8.207 -6.057 1.00 2.75 H new ATOM 0 HH12 ARG A 22 0.359 8.801 -7.700 1.00 2.75 H new ATOM 0 HH21 ARG A 22 -3.158 8.805 -7.411 1.00 3.55 H new ATOM 0 HH22 ARG A 22 -1.779 9.139 -8.465 1.00 3.55 H new ATOM 368 N HIS A 23 -1.784 3.599 -1.680 1.00 0.11 N ATOM 369 CA HIS A 23 -2.310 2.345 -2.185 1.00 0.11 C ATOM 370 C HIS A 23 -3.445 1.840 -1.298 1.00 0.10 C ATOM 371 O HIS A 23 -4.500 1.457 -1.793 1.00 0.11 O ATOM 372 CB HIS A 23 -1.183 1.307 -2.281 1.00 0.15 C ATOM 373 CG HIS A 23 -1.663 -0.089 -2.520 1.00 0.14 C ATOM 374 ND1 HIS A 23 -1.739 -0.696 -3.769 1.00 0.16 N ATOM 375 CD2 HIS A 23 -2.146 -0.990 -1.633 1.00 0.14 C ATOM 376 CE1 HIS A 23 -2.274 -1.920 -3.596 1.00 0.17 C ATOM 377 NE2 HIS A 23 -2.522 -2.111 -2.326 1.00 0.16 N ATOM 0 H HIS A 23 -0.785 3.581 -1.476 1.00 0.11 H new ATOM 0 HA HIS A 23 -2.717 2.509 -3.183 1.00 0.11 H new ATOM 0 HB2 HIS A 23 -0.508 1.592 -3.088 1.00 0.15 H new ATOM 0 HB3 HIS A 23 -0.603 1.328 -1.358 1.00 0.15 H new ATOM 0 HD1 HIS A 23 -1.443 -0.288 -4.656 1.00 0.16 H new ATOM 0 HD2 HIS A 23 -2.222 -0.850 -0.565 1.00 0.14 H new ATOM 0 HE1 HIS A 23 -2.468 -2.633 -4.384 1.00 0.17 H new ATOM 385 N LYS A 24 -3.232 1.856 0.012 1.00 0.12 N ATOM 386 CA LYS A 24 -4.236 1.389 0.963 1.00 0.17 C ATOM 387 C LYS A 24 -5.551 2.138 0.800 1.00 0.16 C ATOM 388 O LYS A 24 -6.624 1.583 1.058 1.00 0.20 O ATOM 389 CB LYS A 24 -3.737 1.534 2.402 1.00 0.25 C ATOM 390 CG LYS A 24 -2.718 0.481 2.814 1.00 0.80 C ATOM 391 CD LYS A 24 -3.305 -0.920 2.729 1.00 1.05 C ATOM 392 CE LYS A 24 -2.356 -1.961 3.300 1.00 1.87 C ATOM 393 NZ LYS A 24 -2.111 -1.754 4.750 1.00 2.20 N1+ ATOM 0 H LYS A 24 -2.369 2.189 0.443 1.00 0.12 H new ATOM 0 HA LYS A 24 -4.411 0.334 0.751 1.00 0.17 H new ATOM 0 HB2 LYS A 24 -3.293 2.522 2.524 1.00 0.25 H new ATOM 0 HB3 LYS A 24 -4.590 1.483 3.078 1.00 0.25 H new ATOM 0 HG2 LYS A 24 -1.841 0.550 2.171 1.00 0.80 H new ATOM 0 HG3 LYS A 24 -2.382 0.676 3.833 1.00 0.80 H new ATOM 0 HD2 LYS A 24 -4.250 -0.952 3.271 1.00 1.05 H new ATOM 0 HD3 LYS A 24 -3.526 -1.160 1.689 1.00 1.05 H new ATOM 0 HE2 LYS A 24 -2.771 -2.956 3.141 1.00 1.87 H new ATOM 0 HE3 LYS A 24 -1.408 -1.921 2.763 1.00 1.87 H new ATOM 0 HZ1 LYS A 24 -1.724 -2.626 5.165 1.00 2.20 H new ATOM 0 HZ2 LYS A 24 -1.432 -0.977 4.880 1.00 2.20 H new ATOM 0 HZ3 LYS A 24 -3.006 -1.514 5.222 1.00 2.20 H new ATOM 407 N ARG A 25 -5.473 3.380 0.335 1.00 0.16 N ATOM 408 CA ARG A 25 -6.663 4.199 0.160 1.00 0.21 C ATOM 409 C ARG A 25 -7.579 3.632 -0.924 1.00 0.14 C ATOM 410 O ARG A 25 -8.723 4.058 -1.057 1.00 0.20 O ATOM 411 CB ARG A 25 -6.289 5.639 -0.183 1.00 0.35 C ATOM 412 CG ARG A 25 -5.397 6.298 0.853 1.00 0.48 C ATOM 413 CD ARG A 25 -5.297 7.804 0.639 1.00 0.65 C ATOM 414 NE ARG A 25 -5.004 8.152 -0.755 1.00 1.61 N ATOM 415 CZ ARG A 25 -4.118 9.076 -1.128 1.00 2.01 C ATOM 416 NH1 ARG A 25 -3.331 9.664 -0.233 1.00 1.63 N1+ ATOM 417 NH2 ARG A 25 -3.999 9.396 -2.411 1.00 3.16 N ATOM 0 H ARG A 25 -4.600 3.839 0.074 1.00 0.16 H new ATOM 0 HA ARG A 25 -7.202 4.188 1.107 1.00 0.21 H new ATOM 0 HB2 ARG A 25 -5.783 5.654 -1.148 1.00 0.35 H new ATOM 0 HB3 ARG A 25 -7.201 6.226 -0.292 1.00 0.35 H new ATOM 0 HG2 ARG A 25 -5.789 6.098 1.850 1.00 0.48 H new ATOM 0 HG3 ARG A 25 -4.401 5.858 0.808 1.00 0.48 H new ATOM 0 HD2 ARG A 25 -6.234 8.274 0.939 1.00 0.65 H new ATOM 0 HD3 ARG A 25 -4.517 8.209 1.283 1.00 0.65 H new ATOM 0 HE ARG A 25 -5.511 7.655 -1.487 1.00 1.61 H new ATOM 0 HH11 ARG A 25 -3.401 9.410 0.752 1.00 1.63 H new ATOM 0 HH12 ARG A 25 -2.657 10.369 -0.531 1.00 1.63 H new ATOM 0 HH21 ARG A 25 -4.584 8.935 -3.108 1.00 3.16 H new ATOM 0 HH22 ARG A 25 -3.322 10.102 -2.700 1.00 3.16 H new ATOM 431 N THR A 26 -7.081 2.680 -1.704 1.00 0.12 N ATOM 432 CA THR A 26 -7.917 2.009 -2.687 1.00 0.19 C ATOM 433 C THR A 26 -8.802 0.973 -2.001 1.00 0.21 C ATOM 434 O THR A 26 -9.974 0.814 -2.346 1.00 0.30 O ATOM 435 CB THR A 26 -7.090 1.327 -3.796 1.00 0.28 C ATOM 436 OG1 THR A 26 -6.246 0.312 -3.239 1.00 0.26 O ATOM 437 CG2 THR A 26 -6.241 2.345 -4.546 1.00 0.35 C ATOM 0 H THR A 26 -6.113 2.359 -1.675 1.00 0.12 H new ATOM 0 HA THR A 26 -8.533 2.775 -3.159 1.00 0.19 H new ATOM 0 HB THR A 26 -7.786 0.868 -4.498 1.00 0.28 H new ATOM 0 HG1 THR A 26 -5.551 0.730 -2.689 1.00 0.26 H new ATOM 0 HG21 THR A 26 -5.667 1.839 -5.323 1.00 0.35 H new ATOM 0 HG22 THR A 26 -6.889 3.093 -5.003 1.00 0.35 H new ATOM 0 HG23 THR A 26 -5.558 2.833 -3.850 1.00 0.35 H new ATOM 445 N HIS A 27 -8.244 0.288 -1.005 1.00 0.19 N ATOM 446 CA HIS A 27 -8.993 -0.709 -0.257 1.00 0.26 C ATOM 447 C HIS A 27 -9.970 -0.015 0.675 1.00 0.32 C ATOM 448 O HIS A 27 -11.142 -0.379 0.756 1.00 0.43 O ATOM 449 CB HIS A 27 -8.065 -1.617 0.557 1.00 0.26 C ATOM 450 CG HIS A 27 -7.083 -2.399 -0.260 1.00 0.24 C ATOM 451 ND1 HIS A 27 -7.433 -3.295 -1.266 1.00 0.26 N ATOM 452 CD2 HIS A 27 -5.727 -2.417 -0.198 1.00 0.21 C ATOM 453 CE1 HIS A 27 -6.296 -3.817 -1.767 1.00 0.25 C ATOM 454 NE2 HIS A 27 -5.267 -3.307 -1.145 1.00 0.22 N ATOM 0 H HIS A 27 -7.278 0.407 -0.701 1.00 0.19 H new ATOM 0 HA HIS A 27 -9.533 -1.332 -0.971 1.00 0.26 H new ATOM 0 HB2 HIS A 27 -7.516 -1.005 1.273 1.00 0.26 H new ATOM 0 HB3 HIS A 27 -8.674 -2.313 1.134 1.00 0.26 H new ATOM 0 HD1 HIS A 27 -8.381 -3.517 -1.570 1.00 0.26 H new ATOM 0 HD2 HIS A 27 -5.115 -1.835 0.476 1.00 0.21 H new ATOM 0 HE1 HIS A 27 -6.244 -4.546 -2.562 1.00 0.25 H new