USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=11 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 -130:sc= 0.202 USER MOD Set 1.2: A 10 CYS SG : rot 156:sc= 0.43 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -2.04 K(o=-1.2,f=-1.8) USER MOD Set 1.4: A 27 HIS : no HE2:sc= 0.175 K(o=-1.2,f=-2.2) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0232 USER MOD Single : A 9 CYS SG : rot -16:sc= 0.581 USER MOD Single : A 12 LYS NZ :NH3+ 164:sc= -0.05 (180deg=-0.298) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.00132 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 24 LYS NZ :NH3+ -167:sc=-0.00821 (180deg=-0.171) USER MOD Single : A 26 THR OG1 : rot -55:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 5 -3.175 -3.192 -1.808 1.00 0.07 N ATOM 81 CA CYS A 5 -1.777 -3.482 -2.030 1.00 0.08 C ATOM 82 C CYS A 5 -1.627 -4.924 -2.498 1.00 0.13 C ATOM 83 O CYS A 5 -1.624 -5.861 -1.689 1.00 0.17 O ATOM 84 CB CYS A 5 -0.963 -3.245 -0.761 1.00 0.09 C ATOM 85 SG CYS A 5 0.795 -3.594 -0.959 1.00 0.11 S ATOM 0 HA CYS A 5 -1.396 -2.811 -2.800 1.00 0.08 H new ATOM 0 HB2 CYS A 5 -1.087 -2.208 -0.448 1.00 0.09 H new ATOM 0 HB3 CYS A 5 -1.362 -3.869 0.039 1.00 0.09 H new ATOM 0 HG CYS A 5 1.194 -4.370 0.004 1.00 0.11 H new ATOM 90 N THR A 6 -1.519 -5.095 -3.805 1.00 0.19 N ATOM 91 CA THR A 6 -1.438 -6.415 -4.408 1.00 0.27 C ATOM 92 C THR A 6 -0.006 -6.943 -4.408 1.00 0.28 C ATOM 93 O THR A 6 0.303 -7.923 -5.089 1.00 0.55 O ATOM 94 CB THR A 6 -1.979 -6.384 -5.850 1.00 0.36 C ATOM 95 OG1 THR A 6 -1.412 -5.272 -6.558 1.00 1.49 O ATOM 96 CG2 THR A 6 -3.498 -6.278 -5.866 1.00 1.25 C ATOM 0 H THR A 6 -1.485 -4.327 -4.475 1.00 0.19 H new ATOM 0 HA THR A 6 -2.051 -7.087 -3.807 1.00 0.27 H new ATOM 0 HB THR A 6 -1.695 -7.316 -6.339 1.00 0.36 H new ATOM 0 HG1 THR A 6 -1.758 -5.257 -7.475 1.00 1.49 H new ATOM 0 HG21 THR A 6 -3.851 -6.258 -6.897 1.00 1.25 H new ATOM 0 HG22 THR A 6 -3.928 -7.138 -5.352 1.00 1.25 H new ATOM 0 HG23 THR A 6 -3.804 -5.362 -5.360 1.00 1.25 H new ATOM 104 N TRP A 7 0.860 -6.283 -3.646 1.00 0.14 N ATOM 105 CA TRP A 7 2.247 -6.695 -3.512 1.00 0.13 C ATOM 106 C TRP A 7 2.312 -8.081 -2.884 1.00 0.14 C ATOM 107 O TRP A 7 2.045 -8.233 -1.688 1.00 0.15 O ATOM 108 CB TRP A 7 3.009 -5.686 -2.645 1.00 0.17 C ATOM 109 CG TRP A 7 4.493 -5.897 -2.615 1.00 0.25 C ATOM 110 CD1 TRP A 7 5.413 -5.302 -3.424 1.00 0.34 C ATOM 111 CD2 TRP A 7 5.232 -6.748 -1.728 1.00 0.30 C ATOM 112 NE1 TRP A 7 6.678 -5.725 -3.096 1.00 0.41 N ATOM 113 CE2 TRP A 7 6.592 -6.616 -2.058 1.00 0.39 C ATOM 114 CE3 TRP A 7 4.874 -7.606 -0.686 1.00 0.33 C ATOM 115 CZ2 TRP A 7 7.592 -7.313 -1.384 1.00 0.48 C ATOM 116 CZ3 TRP A 7 5.867 -8.297 -0.020 1.00 0.43 C ATOM 117 CH2 TRP A 7 7.211 -8.144 -0.369 1.00 0.49 C ATOM 0 H TRP A 7 0.619 -5.451 -3.107 1.00 0.14 H new ATOM 0 HA TRP A 7 2.709 -6.730 -4.499 1.00 0.13 H new ATOM 0 HB2 TRP A 7 2.804 -4.681 -3.013 1.00 0.17 H new ATOM 0 HB3 TRP A 7 2.626 -5.737 -1.626 1.00 0.17 H new ATOM 0 HD1 TRP A 7 5.181 -4.599 -4.210 1.00 0.34 H new ATOM 0 HE1 TRP A 7 7.540 -5.425 -3.551 1.00 0.41 H new ATOM 0 HE3 TRP A 7 3.838 -7.727 -0.406 1.00 0.33 H new ATOM 0 HZ2 TRP A 7 8.632 -7.200 -1.654 1.00 0.48 H new ATOM 0 HZ3 TRP A 7 5.600 -8.967 0.784 1.00 0.43 H new ATOM 0 HH2 TRP A 7 7.964 -8.694 0.175 1.00 0.49 H new ATOM 142 N CYS A 9 1.619 -11.414 -1.217 1.00 0.16 N ATOM 143 CA CYS A 9 0.437 -11.741 -0.414 1.00 0.17 C ATOM 144 C CYS A 9 0.185 -10.726 0.698 1.00 0.17 C ATOM 145 O CYS A 9 -0.286 -11.083 1.778 1.00 0.29 O ATOM 146 CB CYS A 9 0.758 -13.113 0.179 1.00 0.26 C ATOM 147 SG CYS A 9 2.529 -13.321 0.276 1.00 0.34 S ATOM 0 HA CYS A 9 -0.469 -11.731 -1.019 1.00 0.17 H new ATOM 0 HB2 CYS A 9 0.316 -13.205 1.171 1.00 0.26 H new ATOM 0 HB3 CYS A 9 0.322 -13.899 -0.438 1.00 0.26 H new ATOM 0 HG CYS A 9 3.112 -12.427 -0.466 1.00 0.34 H new ATOM 151 N CYS A 10 0.508 -9.463 0.438 1.00 0.10 N ATOM 152 CA CYS A 10 0.263 -8.400 1.402 1.00 0.11 C ATOM 153 C CYS A 10 -1.243 -8.200 1.575 1.00 0.16 C ATOM 154 O CYS A 10 -1.786 -8.444 2.657 1.00 0.23 O ATOM 155 CB CYS A 10 0.941 -7.111 0.935 1.00 0.10 C ATOM 156 SG CYS A 10 0.872 -5.743 2.110 1.00 0.12 S ATOM 0 H CYS A 10 0.940 -9.152 -0.432 1.00 0.10 H new ATOM 0 HA CYS A 10 0.685 -8.675 2.368 1.00 0.11 H new ATOM 0 HB2 CYS A 10 1.986 -7.328 0.714 1.00 0.10 H new ATOM 0 HB3 CYS A 10 0.477 -6.792 0.002 1.00 0.10 H new ATOM 0 HG CYS A 10 1.847 -4.917 1.872 1.00 0.12 H new ATOM 161 N GLY A 11 -1.913 -7.785 0.504 1.00 0.18 N ATOM 162 CA GLY A 11 -3.362 -7.682 0.523 1.00 0.26 C ATOM 163 C GLY A 11 -3.878 -6.717 1.572 1.00 0.26 C ATOM 164 O GLY A 11 -4.807 -7.032 2.319 1.00 0.50 O ATOM 0 H GLY A 11 -1.477 -7.518 -0.379 1.00 0.18 H new ATOM 0 HA2 GLY A 11 -3.710 -7.361 -0.459 1.00 0.26 H new ATOM 0 HA3 GLY A 11 -3.788 -8.669 0.705 1.00 0.26 H new ATOM 168 N LYS A 12 -3.272 -5.543 1.635 1.00 0.17 N ATOM 169 CA LYS A 12 -3.702 -4.520 2.574 1.00 0.17 C ATOM 170 C LYS A 12 -4.533 -3.475 1.840 1.00 0.13 C ATOM 171 O LYS A 12 -4.124 -2.967 0.797 1.00 0.12 O ATOM 172 CB LYS A 12 -2.493 -3.881 3.261 1.00 0.22 C ATOM 173 CG LYS A 12 -2.851 -3.078 4.497 1.00 0.80 C ATOM 174 CD LYS A 12 -1.610 -2.715 5.292 1.00 0.90 C ATOM 175 CE LYS A 12 -1.961 -2.023 6.598 1.00 1.54 C ATOM 176 NZ LYS A 12 -2.743 -2.905 7.502 1.00 2.30 N1+ ATOM 0 H LYS A 12 -2.482 -5.275 1.048 1.00 0.17 H new ATOM 0 HA LYS A 12 -4.319 -4.976 3.349 1.00 0.17 H new ATOM 0 HB2 LYS A 12 -1.787 -4.664 3.539 1.00 0.22 H new ATOM 0 HB3 LYS A 12 -1.984 -3.230 2.550 1.00 0.22 H new ATOM 0 HG2 LYS A 12 -3.378 -2.170 4.204 1.00 0.80 H new ATOM 0 HG3 LYS A 12 -3.532 -3.654 5.123 1.00 0.80 H new ATOM 0 HD2 LYS A 12 -1.035 -3.617 5.501 1.00 0.90 H new ATOM 0 HD3 LYS A 12 -0.973 -2.063 4.694 1.00 0.90 H new ATOM 0 HE2 LYS A 12 -1.046 -1.710 7.100 1.00 1.54 H new ATOM 0 HE3 LYS A 12 -2.534 -1.120 6.387 1.00 1.54 H new ATOM 0 HZ1 LYS A 12 -2.731 -2.513 8.465 1.00 2.30 H new ATOM 0 HZ2 LYS A 12 -3.725 -2.965 7.165 1.00 2.30 H new ATOM 0 HZ3 LYS A 12 -2.321 -3.856 7.510 1.00 2.30 H new ATOM 190 N ARG A 13 -5.704 -3.176 2.377 1.00 0.15 N ATOM 191 CA ARG A 13 -6.654 -2.298 1.706 1.00 0.13 C ATOM 192 C ARG A 13 -6.725 -0.926 2.372 1.00 0.11 C ATOM 193 O ARG A 13 -6.579 -0.801 3.589 1.00 0.17 O ATOM 194 CB ARG A 13 -8.038 -2.949 1.680 1.00 0.20 C ATOM 195 CG ARG A 13 -8.112 -4.170 0.777 1.00 0.27 C ATOM 196 CD ARG A 13 -9.409 -4.935 0.975 1.00 0.37 C ATOM 197 NE ARG A 13 -9.549 -6.050 0.032 1.00 1.29 N ATOM 198 CZ ARG A 13 -9.455 -7.339 0.375 1.00 1.74 C ATOM 199 NH1 ARG A 13 -9.134 -7.684 1.618 1.00 1.63 N1+ ATOM 200 NH2 ARG A 13 -9.667 -8.283 -0.534 1.00 2.85 N ATOM 0 H ARG A 13 -6.023 -3.529 3.279 1.00 0.15 H new ATOM 0 HA ARG A 13 -6.306 -2.148 0.684 1.00 0.13 H new ATOM 0 HB2 ARG A 13 -8.315 -3.238 2.694 1.00 0.20 H new ATOM 0 HB3 ARG A 13 -8.771 -2.214 1.347 1.00 0.20 H new ATOM 0 HG2 ARG A 13 -8.028 -3.859 -0.264 1.00 0.27 H new ATOM 0 HG3 ARG A 13 -7.267 -4.827 0.982 1.00 0.27 H new ATOM 0 HD2 ARG A 13 -9.450 -5.318 1.995 1.00 0.37 H new ATOM 0 HD3 ARG A 13 -10.252 -4.254 0.856 1.00 0.37 H new ATOM 0 HE ARG A 13 -9.729 -5.828 -0.947 1.00 1.29 H new ATOM 0 HH11 ARG A 13 -8.957 -6.963 2.318 1.00 1.63 H new ATOM 0 HH12 ARG A 13 -9.064 -8.669 1.872 1.00 1.63 H new ATOM 0 HH21 ARG A 13 -9.901 -8.025 -1.493 1.00 2.85 H new ATOM 0 HH22 ARG A 13 -9.596 -9.267 -0.274 1.00 2.85 H new ATOM 214 N PHE A 14 -6.947 0.092 1.551 1.00 0.08 N ATOM 215 CA PHE A 14 -7.013 1.478 1.999 1.00 0.07 C ATOM 216 C PHE A 14 -8.195 2.174 1.340 1.00 0.11 C ATOM 217 O PHE A 14 -8.803 1.636 0.419 1.00 0.21 O ATOM 218 CB PHE A 14 -5.719 2.214 1.628 1.00 0.09 C ATOM 219 CG PHE A 14 -4.486 1.531 2.125 1.00 0.11 C ATOM 220 CD1 PHE A 14 -3.801 0.644 1.313 1.00 0.13 C ATOM 221 CD2 PHE A 14 -4.019 1.765 3.404 1.00 0.13 C ATOM 222 CE1 PHE A 14 -2.670 0.003 1.768 1.00 0.16 C ATOM 223 CE2 PHE A 14 -2.887 1.129 3.866 1.00 0.17 C ATOM 224 CZ PHE A 14 -2.215 0.245 3.048 1.00 0.17 C ATOM 0 H PHE A 14 -7.088 -0.021 0.547 1.00 0.08 H new ATOM 0 HA PHE A 14 -7.136 1.493 3.082 1.00 0.07 H new ATOM 0 HB2 PHE A 14 -5.661 2.309 0.544 1.00 0.09 H new ATOM 0 HB3 PHE A 14 -5.755 3.225 2.035 1.00 0.09 H new ATOM 0 HD1 PHE A 14 -4.157 0.452 0.312 1.00 0.13 H new ATOM 0 HD2 PHE A 14 -4.546 2.453 4.048 1.00 0.13 H new ATOM 0 HE1 PHE A 14 -2.142 -0.686 1.126 1.00 0.16 H new ATOM 0 HE2 PHE A 14 -2.527 1.322 4.866 1.00 0.17 H new ATOM 0 HZ PHE A 14 -1.331 -0.259 3.410 1.00 0.17 H new ATOM 234 N THR A 15 -8.520 3.363 1.814 1.00 0.11 N ATOM 235 CA THR A 15 -9.587 4.153 1.219 1.00 0.13 C ATOM 236 C THR A 15 -8.996 5.356 0.476 1.00 0.14 C ATOM 237 O THR A 15 -9.700 6.107 -0.197 1.00 0.23 O ATOM 238 CB THR A 15 -10.579 4.622 2.305 1.00 0.15 C ATOM 239 OG1 THR A 15 -10.906 3.516 3.159 1.00 1.04 O ATOM 240 CG2 THR A 15 -11.862 5.172 1.693 1.00 1.14 C ATOM 0 H THR A 15 -8.061 3.805 2.610 1.00 0.11 H new ATOM 0 HA THR A 15 -10.129 3.532 0.505 1.00 0.13 H new ATOM 0 HB THR A 15 -10.102 5.419 2.875 1.00 0.15 H new ATOM 0 HG1 THR A 15 -11.534 3.811 3.851 1.00 1.04 H new ATOM 0 HG21 THR A 15 -12.536 5.492 2.488 1.00 1.14 H new ATOM 0 HG22 THR A 15 -11.625 6.022 1.054 1.00 1.14 H new ATOM 0 HG23 THR A 15 -12.344 4.395 1.099 1.00 1.14 H new ATOM 248 N ARG A 16 -7.685 5.519 0.597 1.00 0.12 N ATOM 249 CA ARG A 16 -6.972 6.597 -0.074 1.00 0.15 C ATOM 250 C ARG A 16 -5.812 6.042 -0.893 1.00 0.12 C ATOM 251 O ARG A 16 -5.030 5.217 -0.408 1.00 0.11 O ATOM 252 CB ARG A 16 -6.449 7.606 0.952 1.00 0.24 C ATOM 253 CG ARG A 16 -7.535 8.457 1.581 1.00 0.41 C ATOM 254 CD ARG A 16 -6.987 9.315 2.712 1.00 1.07 C ATOM 255 NE ARG A 16 -5.838 10.123 2.302 1.00 1.91 N ATOM 256 CZ ARG A 16 -5.426 11.215 2.950 1.00 2.74 C ATOM 257 NH1 ARG A 16 -6.116 11.689 3.983 1.00 3.03 N1+ ATOM 258 NH2 ARG A 16 -4.326 11.838 2.556 1.00 3.72 N ATOM 0 H ARG A 16 -7.089 4.912 1.160 1.00 0.12 H new ATOM 0 HA ARG A 16 -7.666 7.101 -0.746 1.00 0.15 H new ATOM 0 HB2 ARG A 16 -5.920 7.069 1.739 1.00 0.24 H new ATOM 0 HB3 ARG A 16 -5.723 8.259 0.468 1.00 0.24 H new ATOM 0 HG2 ARG A 16 -7.982 9.098 0.821 1.00 0.41 H new ATOM 0 HG3 ARG A 16 -8.328 7.813 1.962 1.00 0.41 H new ATOM 0 HD2 ARG A 16 -7.776 9.972 3.079 1.00 1.07 H new ATOM 0 HD3 ARG A 16 -6.696 8.672 3.542 1.00 1.07 H new ATOM 0 HE ARG A 16 -5.321 9.835 1.471 1.00 1.91 H new ATOM 0 HH11 ARG A 16 -6.968 11.218 4.287 1.00 3.03 H new ATOM 0 HH12 ARG A 16 -5.793 12.524 4.472 1.00 3.03 H new ATOM 0 HH21 ARG A 16 -3.796 11.483 1.760 1.00 3.72 H new ATOM 0 HH22 ARG A 16 -4.008 12.673 3.049 1.00 3.72 H new ATOM 272 N SER A 17 -5.704 6.505 -2.135 1.00 0.15 N ATOM 273 CA SER A 17 -4.669 6.039 -3.048 1.00 0.17 C ATOM 274 C SER A 17 -3.296 6.502 -2.582 1.00 0.16 C ATOM 275 O SER A 17 -2.310 5.776 -2.694 1.00 0.20 O ATOM 276 CB SER A 17 -4.954 6.551 -4.460 1.00 0.24 C ATOM 277 OG SER A 17 -5.163 7.955 -4.460 1.00 0.81 O ATOM 0 H SER A 17 -6.327 7.208 -2.533 1.00 0.15 H new ATOM 0 HA SER A 17 -4.675 4.949 -3.059 1.00 0.17 H new ATOM 0 HB2 SER A 17 -4.119 6.304 -5.116 1.00 0.24 H new ATOM 0 HB3 SER A 17 -5.834 6.049 -4.862 1.00 0.24 H new ATOM 0 HG SER A 17 -5.342 8.259 -5.374 1.00 0.81 H new ATOM 283 N ASP A 18 -3.249 7.715 -2.044 1.00 0.16 N ATOM 284 CA ASP A 18 -2.014 8.272 -1.506 1.00 0.22 C ATOM 285 C ASP A 18 -1.570 7.486 -0.280 1.00 0.15 C ATOM 286 O ASP A 18 -0.379 7.372 -0.002 1.00 0.16 O ATOM 287 CB ASP A 18 -2.197 9.751 -1.142 1.00 0.34 C ATOM 288 CG ASP A 18 -3.119 9.961 0.045 1.00 0.98 C ATOM 289 OD1 ASP A 18 -2.625 10.350 1.123 1.00 1.69 O ATOM 290 OD2 ASP A 18 -4.340 9.738 -0.092 1.00 1.12 O1- ATOM 0 H ASP A 18 -4.056 8.334 -1.969 1.00 0.16 H new ATOM 0 HA ASP A 18 -1.244 8.197 -2.274 1.00 0.22 H new ATOM 0 HB2 ASP A 18 -1.223 10.188 -0.920 1.00 0.34 H new ATOM 0 HB3 ASP A 18 -2.597 10.285 -2.004 1.00 0.34 H new ATOM 295 N GLU A 19 -2.539 6.929 0.438 1.00 0.11 N ATOM 296 CA GLU A 19 -2.253 6.107 1.604 1.00 0.10 C ATOM 297 C GLU A 19 -1.645 4.787 1.154 1.00 0.08 C ATOM 298 O GLU A 19 -0.710 4.278 1.769 1.00 0.10 O ATOM 299 CB GLU A 19 -3.530 5.845 2.405 1.00 0.12 C ATOM 300 CG GLU A 19 -3.274 5.332 3.810 1.00 0.17 C ATOM 301 CD GLU A 19 -2.579 6.356 4.682 1.00 1.01 C ATOM 302 OE1 GLU A 19 -1.494 6.045 5.218 1.00 1.86 O ATOM 303 OE2 GLU A 19 -3.103 7.482 4.820 1.00 1.13 O1- ATOM 0 H GLU A 19 -3.532 7.033 0.231 1.00 0.11 H new ATOM 0 HA GLU A 19 -1.548 6.636 2.245 1.00 0.10 H new ATOM 0 HB2 GLU A 19 -4.107 6.768 2.464 1.00 0.12 H new ATOM 0 HB3 GLU A 19 -4.142 5.120 1.869 1.00 0.12 H new ATOM 0 HG2 GLU A 19 -4.222 5.051 4.269 1.00 0.17 H new ATOM 0 HG3 GLU A 19 -2.665 4.429 3.759 1.00 0.17 H new ATOM 310 N LEU A 20 -2.193 4.244 0.071 1.00 0.08 N ATOM 311 CA LEU A 20 -1.653 3.037 -0.538 1.00 0.10 C ATOM 312 C LEU A 20 -0.220 3.263 -1.010 1.00 0.10 C ATOM 313 O LEU A 20 0.654 2.436 -0.765 1.00 0.11 O ATOM 314 CB LEU A 20 -2.533 2.593 -1.711 1.00 0.12 C ATOM 315 CG LEU A 20 -1.948 1.473 -2.577 1.00 0.14 C ATOM 316 CD1 LEU A 20 -1.680 0.231 -1.745 1.00 0.15 C ATOM 317 CD2 LEU A 20 -2.880 1.147 -3.730 1.00 0.20 C ATOM 0 H LEU A 20 -3.013 4.623 -0.403 1.00 0.08 H new ATOM 0 HA LEU A 20 -1.646 2.249 0.215 1.00 0.10 H new ATOM 0 HB2 LEU A 20 -3.495 2.262 -1.318 1.00 0.12 H new ATOM 0 HB3 LEU A 20 -2.728 3.457 -2.346 1.00 0.12 H new ATOM 0 HG LEU A 20 -1.000 1.822 -2.986 1.00 0.14 H new ATOM 0 HD11 LEU A 20 -1.265 -0.551 -2.381 1.00 0.15 H new ATOM 0 HD12 LEU A 20 -0.970 0.470 -0.953 1.00 0.15 H new ATOM 0 HD13 LEU A 20 -2.613 -0.119 -1.302 1.00 0.15 H new ATOM 0 HD21 LEU A 20 -2.447 0.349 -4.333 1.00 0.20 H new ATOM 0 HD22 LEU A 20 -3.844 0.823 -3.338 1.00 0.20 H new ATOM 0 HD23 LEU A 20 -3.019 2.034 -4.348 1.00 0.20 H new ATOM 329 N GLN A 21 0.013 4.383 -1.685 1.00 0.12 N ATOM 330 CA GLN A 21 1.356 4.741 -2.136 1.00 0.16 C ATOM 331 C GLN A 21 2.296 4.859 -0.939 1.00 0.13 C ATOM 332 O GLN A 21 3.404 4.313 -0.942 1.00 0.14 O ATOM 333 CB GLN A 21 1.319 6.060 -2.911 1.00 0.21 C ATOM 334 CG GLN A 21 0.494 5.989 -4.184 1.00 1.16 C ATOM 335 CD GLN A 21 0.268 7.346 -4.817 1.00 1.70 C ATOM 336 OE1 GLN A 21 1.095 8.252 -4.696 1.00 2.24 O ATOM 337 NE2 GLN A 21 -0.854 7.495 -5.497 1.00 2.40 N ATOM 0 H GLN A 21 -0.709 5.059 -1.933 1.00 0.12 H new ATOM 0 HA GLN A 21 1.726 3.958 -2.798 1.00 0.16 H new ATOM 0 HB2 GLN A 21 0.913 6.840 -2.267 1.00 0.21 H new ATOM 0 HB3 GLN A 21 2.338 6.353 -3.163 1.00 0.21 H new ATOM 0 HG2 GLN A 21 0.996 5.339 -4.900 1.00 1.16 H new ATOM 0 HG3 GLN A 21 -0.470 5.533 -3.961 1.00 1.16 H new ATOM 0 HE21 GLN A 21 -1.512 6.719 -5.572 1.00 2.40 H new ATOM 0 HE22 GLN A 21 -1.063 8.386 -5.947 1.00 2.40 H new ATOM 346 N ARG A 22 1.824 5.565 0.084 1.00 0.13 N ATOM 347 CA ARG A 22 2.552 5.724 1.336 1.00 0.14 C ATOM 348 C ARG A 22 2.965 4.360 1.886 1.00 0.09 C ATOM 349 O ARG A 22 4.145 4.107 2.134 1.00 0.11 O ATOM 350 CB ARG A 22 1.663 6.464 2.343 1.00 0.21 C ATOM 351 CG ARG A 22 2.313 6.733 3.687 1.00 0.35 C ATOM 352 CD ARG A 22 1.320 7.365 4.652 1.00 0.50 C ATOM 353 NE ARG A 22 1.925 7.679 5.943 1.00 1.17 N ATOM 354 CZ ARG A 22 1.275 7.639 7.105 1.00 1.79 C ATOM 355 NH1 ARG A 22 0.000 7.262 7.155 1.00 1.82 N1+ ATOM 356 NH2 ARG A 22 1.905 7.976 8.221 1.00 2.56 N ATOM 0 H ARG A 22 0.923 6.044 0.067 1.00 0.13 H new ATOM 0 HA ARG A 22 3.457 6.305 1.160 1.00 0.14 H new ATOM 0 HB2 ARG A 22 1.357 7.415 1.906 1.00 0.21 H new ATOM 0 HB3 ARG A 22 0.757 5.880 2.504 1.00 0.21 H new ATOM 0 HG2 ARG A 22 2.691 5.800 4.106 1.00 0.35 H new ATOM 0 HG3 ARG A 22 3.170 7.394 3.556 1.00 0.35 H new ATOM 0 HD2 ARG A 22 0.918 8.277 4.210 1.00 0.50 H new ATOM 0 HD3 ARG A 22 0.480 6.686 4.802 1.00 0.50 H new ATOM 0 HE ARG A 22 2.909 7.946 5.956 1.00 1.17 H new ATOM 0 HH11 ARG A 22 -0.488 7.000 6.299 1.00 1.82 H new ATOM 0 HH12 ARG A 22 -0.489 7.235 8.050 1.00 1.82 H new ATOM 0 HH21 ARG A 22 2.883 8.264 8.187 1.00 2.56 H new ATOM 0 HH22 ARG A 22 1.412 7.947 9.114 1.00 2.56 H new ATOM 370 N HIS A 23 1.985 3.476 2.035 1.00 0.07 N ATOM 371 CA HIS A 23 2.225 2.127 2.529 1.00 0.08 C ATOM 372 C HIS A 23 3.197 1.374 1.619 1.00 0.08 C ATOM 373 O HIS A 23 4.117 0.716 2.098 1.00 0.10 O ATOM 374 CB HIS A 23 0.891 1.370 2.646 1.00 0.12 C ATOM 375 CG HIS A 23 1.041 -0.122 2.687 1.00 0.11 C ATOM 376 ND1 HIS A 23 1.105 -0.883 3.852 1.00 0.14 N ATOM 377 CD2 HIS A 23 1.210 -0.990 1.662 1.00 0.11 C ATOM 378 CE1 HIS A 23 1.329 -2.161 3.489 1.00 0.14 C ATOM 379 NE2 HIS A 23 1.397 -2.241 2.188 1.00 0.11 N ATOM 0 H HIS A 23 1.008 3.673 1.818 1.00 0.07 H new ATOM 0 HA HIS A 23 2.681 2.194 3.517 1.00 0.08 H new ATOM 0 HB2 HIS A 23 0.376 1.699 3.549 1.00 0.12 H new ATOM 0 HB3 HIS A 23 0.257 1.639 1.801 1.00 0.12 H new ATOM 0 HD1 HIS A 23 1.001 -0.536 4.806 1.00 0.14 H new ATOM 0 HD2 HIS A 23 1.199 -0.740 0.611 1.00 0.11 H new ATOM 0 HE1 HIS A 23 1.436 -2.992 4.170 1.00 0.14 H new ATOM 387 N LYS A 24 2.991 1.478 0.311 1.00 0.10 N ATOM 388 CA LYS A 24 3.792 0.739 -0.662 1.00 0.18 C ATOM 389 C LYS A 24 5.274 1.090 -0.536 1.00 0.14 C ATOM 390 O LYS A 24 6.147 0.294 -0.903 1.00 0.16 O ATOM 391 CB LYS A 24 3.291 1.018 -2.084 1.00 0.29 C ATOM 392 CG LYS A 24 4.002 0.212 -3.162 1.00 0.43 C ATOM 393 CD LYS A 24 3.451 0.517 -4.550 1.00 1.11 C ATOM 394 CE LYS A 24 2.040 -0.031 -4.746 1.00 1.80 C ATOM 395 NZ LYS A 24 2.012 -1.518 -4.729 1.00 2.17 N1+ ATOM 0 H LYS A 24 2.272 2.071 -0.104 1.00 0.10 H new ATOM 0 HA LYS A 24 3.682 -0.325 -0.454 1.00 0.18 H new ATOM 0 HB2 LYS A 24 2.223 0.804 -2.130 1.00 0.29 H new ATOM 0 HB3 LYS A 24 3.413 2.080 -2.299 1.00 0.29 H new ATOM 0 HG2 LYS A 24 5.069 0.433 -3.137 1.00 0.43 H new ATOM 0 HG3 LYS A 24 3.892 -0.852 -2.953 1.00 0.43 H new ATOM 0 HD2 LYS A 24 3.445 1.596 -4.707 1.00 1.11 H new ATOM 0 HD3 LYS A 24 4.113 0.089 -5.303 1.00 1.11 H new ATOM 0 HE2 LYS A 24 1.390 0.353 -3.960 1.00 1.80 H new ATOM 0 HE3 LYS A 24 1.640 0.328 -5.694 1.00 1.80 H new ATOM 0 HZ1 LYS A 24 1.092 -1.852 -5.080 1.00 2.17 H new ATOM 0 HZ2 LYS A 24 2.770 -1.886 -5.339 1.00 2.17 H new ATOM 0 HZ3 LYS A 24 2.155 -1.857 -3.756 1.00 2.17 H new ATOM 409 N ARG A 25 5.557 2.267 0.016 1.00 0.14 N ATOM 410 CA ARG A 25 6.936 2.703 0.213 1.00 0.18 C ATOM 411 C ARG A 25 7.672 1.813 1.217 1.00 0.10 C ATOM 412 O ARG A 25 8.898 1.874 1.323 1.00 0.14 O ATOM 413 CB ARG A 25 6.982 4.159 0.672 1.00 0.33 C ATOM 414 CG ARG A 25 6.399 5.123 -0.346 1.00 0.48 C ATOM 415 CD ARG A 25 6.517 6.567 0.110 1.00 0.65 C ATOM 416 NE ARG A 25 5.971 7.494 -0.882 1.00 1.51 N ATOM 417 CZ ARG A 25 5.702 8.776 -0.639 1.00 1.93 C ATOM 418 NH1 ARG A 25 5.898 9.288 0.573 1.00 1.52 N1+ ATOM 419 NH2 ARG A 25 5.236 9.547 -1.611 1.00 3.06 N ATOM 0 H ARG A 25 4.853 2.933 0.334 1.00 0.14 H new ATOM 0 HA ARG A 25 7.443 2.618 -0.748 1.00 0.18 H new ATOM 0 HB2 ARG A 25 6.435 4.256 1.610 1.00 0.33 H new ATOM 0 HB3 ARG A 25 8.016 4.437 0.876 1.00 0.33 H new ATOM 0 HG2 ARG A 25 6.914 5.000 -1.299 1.00 0.48 H new ATOM 0 HG3 ARG A 25 5.350 4.881 -0.517 1.00 0.48 H new ATOM 0 HD2 ARG A 25 5.990 6.694 1.056 1.00 0.65 H new ATOM 0 HD3 ARG A 25 7.564 6.806 0.294 1.00 0.65 H new ATOM 0 HE ARG A 25 5.785 7.136 -1.819 1.00 1.51 H new ATOM 0 HH11 ARG A 25 6.257 8.698 1.324 1.00 1.52 H new ATOM 0 HH12 ARG A 25 5.690 10.270 0.751 1.00 1.52 H new ATOM 0 HH21 ARG A 25 5.084 9.158 -2.542 1.00 3.06 H new ATOM 0 HH22 ARG A 25 5.029 10.529 -1.428 1.00 3.06 H new ATOM 433 N THR A 26 6.931 0.987 1.949 1.00 0.09 N ATOM 434 CA THR A 26 7.550 0.048 2.875 1.00 0.14 C ATOM 435 C THR A 26 8.098 -1.165 2.129 1.00 0.15 C ATOM 436 O THR A 26 8.996 -1.853 2.616 1.00 0.24 O ATOM 437 CB THR A 26 6.574 -0.420 3.976 1.00 0.22 C ATOM 438 OG1 THR A 26 5.448 -1.097 3.399 1.00 0.24 O ATOM 439 CG2 THR A 26 6.092 0.758 4.805 1.00 0.26 C ATOM 0 H THR A 26 5.912 0.949 1.919 1.00 0.09 H new ATOM 0 HA THR A 26 8.369 0.580 3.358 1.00 0.14 H new ATOM 0 HB THR A 26 7.110 -1.112 4.625 1.00 0.22 H new ATOM 0 HG1 THR A 26 5.024 -0.517 2.732 1.00 0.24 H new ATOM 0 HG21 THR A 26 5.406 0.405 5.574 1.00 0.26 H new ATOM 0 HG22 THR A 26 6.946 1.245 5.276 1.00 0.26 H new ATOM 0 HG23 THR A 26 5.578 1.471 4.160 1.00 0.26 H new ATOM 447 N HIS A 27 7.553 -1.424 0.944 1.00 0.13 N ATOM 448 CA HIS A 27 8.051 -2.502 0.099 1.00 0.17 C ATOM 449 C HIS A 27 9.120 -1.958 -0.834 1.00 0.19 C ATOM 450 O HIS A 27 10.223 -2.496 -0.928 1.00 0.29 O ATOM 451 CB HIS A 27 6.934 -3.136 -0.739 1.00 0.18 C ATOM 452 CG HIS A 27 5.752 -3.634 0.037 1.00 0.16 C ATOM 453 ND1 HIS A 27 5.800 -4.646 0.993 1.00 0.19 N ATOM 454 CD2 HIS A 27 4.454 -3.259 -0.045 1.00 0.13 C ATOM 455 CE1 HIS A 27 4.544 -4.846 1.444 1.00 0.18 C ATOM 456 NE2 HIS A 27 3.726 -4.026 0.837 1.00 0.14 N ATOM 0 H HIS A 27 6.769 -0.904 0.549 1.00 0.13 H new ATOM 0 HA HIS A 27 8.463 -3.271 0.752 1.00 0.17 H new ATOM 0 HB2 HIS A 27 6.587 -2.402 -1.466 1.00 0.18 H new ATOM 0 HB3 HIS A 27 7.354 -3.969 -1.303 1.00 0.18 H new ATOM 0 HD1 HIS A 27 6.635 -5.146 1.298 1.00 0.19 H new ATOM 0 HD2 HIS A 27 4.057 -2.490 -0.691 1.00 0.13 H new ATOM 0 HE1 HIS A 27 4.258 -5.572 2.191 1.00 0.18 H new