USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 207 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 -139:sc= -0.329 USER MOD Set 1.2: A 10 CYS SG : rot 163:sc= 0.396 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -1.64 K(o=-1.4,f=-2.5) USER MOD Set 1.4: A 27 HIS : no HE2:sc= 0.134 K(o=-1.4,f=-2.2) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0278 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -135:sc= 0.513 (180deg=0.0119) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00117 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0182 USER MOD Single : A 21 GLN : amide:sc= -0.81 K(o=-0.81,f=-2.5!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 2 -12.214 1.817 1.654 1.00 0.46 N ATOM 28 CA PRO A 2 -12.033 1.026 2.873 1.00 0.34 C ATOM 29 C PRO A 2 -10.600 1.073 3.386 1.00 0.26 C ATOM 30 O PRO A 2 -10.362 1.246 4.582 1.00 0.36 O ATOM 31 CB PRO A 2 -12.396 -0.406 2.453 1.00 0.51 C ATOM 32 CG PRO A 2 -13.087 -0.276 1.139 1.00 0.64 C ATOM 33 CD PRO A 2 -12.539 0.966 0.499 1.00 0.62 C ATOM 0 HA PRO A 2 -12.648 1.409 3.687 1.00 0.34 H new ATOM 0 HB2 PRO A 2 -11.504 -1.027 2.367 1.00 0.51 H new ATOM 0 HB3 PRO A 2 -13.044 -0.879 3.191 1.00 0.51 H new ATOM 0 HG2 PRO A 2 -12.903 -1.150 0.514 1.00 0.64 H new ATOM 0 HG3 PRO A 2 -14.166 -0.202 1.272 1.00 0.64 H new ATOM 0 HD2 PRO A 2 -11.658 0.753 -0.106 1.00 0.62 H new ATOM 0 HD3 PRO A 2 -13.270 1.438 -0.157 1.00 0.62 H new ATOM 41 N PHE A 3 -9.647 0.924 2.477 1.00 0.17 N ATOM 42 CA PHE A 3 -8.243 0.886 2.848 1.00 0.16 C ATOM 43 C PHE A 3 -7.457 1.909 2.044 1.00 0.18 C ATOM 44 O PHE A 3 -7.783 2.182 0.889 1.00 0.22 O ATOM 45 CB PHE A 3 -7.682 -0.523 2.628 1.00 0.16 C ATOM 46 CG PHE A 3 -8.467 -1.579 3.350 1.00 0.19 C ATOM 47 CD1 PHE A 3 -9.404 -2.344 2.679 1.00 0.20 C ATOM 48 CD2 PHE A 3 -8.249 -1.821 4.696 1.00 0.27 C ATOM 49 CE1 PHE A 3 -10.113 -3.332 3.336 1.00 0.27 C ATOM 50 CE2 PHE A 3 -8.957 -2.805 5.360 1.00 0.34 C ATOM 51 CZ PHE A 3 -9.956 -3.504 4.692 1.00 0.33 C ATOM 0 H PHE A 3 -9.822 0.828 1.477 1.00 0.17 H new ATOM 0 HA PHE A 3 -8.148 1.137 3.904 1.00 0.16 H new ATOM 0 HB2 PHE A 3 -7.678 -0.745 1.561 1.00 0.16 H new ATOM 0 HB3 PHE A 3 -6.646 -0.553 2.964 1.00 0.16 H new ATOM 0 HD1 PHE A 3 -9.584 -2.167 1.629 1.00 0.20 H new ATOM 0 HD2 PHE A 3 -7.518 -1.235 5.233 1.00 0.27 H new ATOM 0 HE1 PHE A 3 -10.790 -3.969 2.785 1.00 0.27 H new ATOM 0 HE2 PHE A 3 -8.735 -3.030 6.393 1.00 0.34 H new ATOM 0 HZ PHE A 3 -10.604 -4.177 5.234 1.00 0.33 H new ATOM 80 N CYS A 5 -3.221 3.493 1.639 1.00 0.30 N ATOM 81 CA CYS A 5 -1.825 3.594 2.020 1.00 0.37 C ATOM 82 C CYS A 5 -1.504 5.025 2.418 1.00 0.50 C ATOM 83 O CYS A 5 -1.421 5.912 1.567 1.00 1.46 O ATOM 84 CB CYS A 5 -0.924 3.156 0.865 1.00 0.41 C ATOM 85 SG CYS A 5 0.840 3.388 1.175 1.00 0.53 S ATOM 0 HA CYS A 5 -1.643 2.936 2.870 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -1.109 2.103 0.654 1.00 0.41 H new ATOM 0 HB3 CYS A 5 -1.201 3.714 -0.029 1.00 0.41 H new ATOM 0 HG CYS A 5 1.413 3.844 0.101 1.00 0.53 H new ATOM 90 N THR A 6 -1.318 5.246 3.711 1.00 0.57 N ATOM 91 CA THR A 6 -1.056 6.578 4.229 1.00 0.58 C ATOM 92 C THR A 6 0.417 6.963 4.105 1.00 0.51 C ATOM 93 O THR A 6 0.918 7.791 4.862 1.00 0.63 O ATOM 94 CB THR A 6 -1.505 6.688 5.697 1.00 0.71 C ATOM 95 OG1 THR A 6 -1.121 5.504 6.414 1.00 1.08 O ATOM 96 CG2 THR A 6 -3.012 6.878 5.786 1.00 0.85 C ATOM 0 H THR A 6 -1.344 4.516 4.422 1.00 0.57 H new ATOM 0 HA THR A 6 -1.634 7.275 3.623 1.00 0.58 H new ATOM 0 HB THR A 6 -1.019 7.556 6.143 1.00 0.71 H new ATOM 0 HG1 THR A 6 -1.408 5.580 7.348 1.00 1.08 H new ATOM 0 HG21 THR A 6 -3.308 6.953 6.832 1.00 0.85 H new ATOM 0 HG22 THR A 6 -3.295 7.791 5.262 1.00 0.85 H new ATOM 0 HG23 THR A 6 -3.514 6.026 5.327 1.00 0.85 H new ATOM 104 N TRP A 7 1.110 6.353 3.152 1.00 0.39 N ATOM 105 CA TRP A 7 2.481 6.727 2.853 1.00 0.32 C ATOM 106 C TRP A 7 2.466 7.981 1.988 1.00 0.26 C ATOM 107 O TRP A 7 1.868 7.984 0.905 1.00 0.25 O ATOM 108 CB TRP A 7 3.193 5.587 2.122 1.00 0.27 C ATOM 109 CG TRP A 7 4.686 5.654 2.208 1.00 0.31 C ATOM 110 CD1 TRP A 7 5.524 6.421 1.451 1.00 0.34 C ATOM 111 CD2 TRP A 7 5.520 4.909 3.101 1.00 0.42 C ATOM 112 NE1 TRP A 7 6.828 6.200 1.822 1.00 0.43 N ATOM 113 CE2 TRP A 7 6.851 5.274 2.835 1.00 0.47 C ATOM 114 CE3 TRP A 7 5.266 3.969 4.103 1.00 0.54 C ATOM 115 CZ2 TRP A 7 7.927 4.728 3.537 1.00 0.60 C ATOM 116 CZ3 TRP A 7 6.332 3.429 4.796 1.00 0.67 C ATOM 117 CH2 TRP A 7 7.647 3.810 4.511 1.00 0.69 C ATOM 0 H TRP A 7 0.743 5.597 2.574 1.00 0.39 H new ATOM 0 HA TRP A 7 3.020 6.925 3.779 1.00 0.32 H new ATOM 0 HB2 TRP A 7 2.857 4.636 2.536 1.00 0.27 H new ATOM 0 HB3 TRP A 7 2.898 5.600 1.073 1.00 0.27 H new ATOM 0 HD1 TRP A 7 5.208 7.102 0.674 1.00 0.34 H new ATOM 0 HE1 TRP A 7 7.646 6.651 1.412 1.00 0.43 H new ATOM 0 HE3 TRP A 7 4.254 3.670 4.332 1.00 0.54 H new ATOM 0 HZ2 TRP A 7 8.944 5.020 3.319 1.00 0.60 H new ATOM 0 HZ3 TRP A 7 6.147 2.700 5.571 1.00 0.67 H new ATOM 0 HH2 TRP A 7 8.458 3.370 5.072 1.00 0.69 H new ATOM 128 N SER A 8 3.092 9.047 2.477 1.00 0.31 N ATOM 129 CA SER A 8 3.132 10.321 1.765 1.00 0.32 C ATOM 130 C SER A 8 3.677 10.142 0.351 1.00 0.24 C ATOM 131 O SER A 8 4.549 9.299 0.125 1.00 0.25 O ATOM 132 CB SER A 8 3.994 11.320 2.533 1.00 0.44 C ATOM 133 OG SER A 8 3.516 11.487 3.858 1.00 1.21 O ATOM 0 H SER A 8 3.583 9.053 3.371 1.00 0.31 H new ATOM 0 HA SER A 8 2.114 10.703 1.692 1.00 0.32 H new ATOM 0 HB2 SER A 8 5.027 10.973 2.556 1.00 0.44 H new ATOM 0 HB3 SER A 8 3.992 12.280 2.017 1.00 0.44 H new ATOM 0 HG SER A 8 4.084 12.130 4.332 1.00 1.21 H new ATOM 139 N TYR A 9 3.135 10.923 -0.590 1.00 0.28 N ATOM 140 CA TYR A 9 3.508 10.854 -2.010 1.00 0.33 C ATOM 141 C TYR A 9 2.876 9.639 -2.694 1.00 0.32 C ATOM 142 O TYR A 9 2.667 9.636 -3.907 1.00 0.58 O ATOM 143 CB TYR A 9 5.038 10.859 -2.181 1.00 0.40 C ATOM 144 CG TYR A 9 5.509 10.558 -3.587 1.00 0.89 C ATOM 145 CD1 TYR A 9 6.173 9.373 -3.874 1.00 1.47 C ATOM 146 CD2 TYR A 9 5.281 11.451 -4.625 1.00 1.03 C ATOM 147 CE1 TYR A 9 6.599 9.088 -5.154 1.00 2.14 C ATOM 148 CE2 TYR A 9 5.706 11.172 -5.909 1.00 1.69 C ATOM 149 CZ TYR A 9 6.364 9.990 -6.168 1.00 2.23 C ATOM 150 OH TYR A 9 6.783 9.704 -7.447 1.00 2.92 O ATOM 0 H TYR A 9 2.422 11.624 -0.389 1.00 0.28 H new ATOM 0 HA TYR A 9 3.116 11.745 -2.499 1.00 0.33 H new ATOM 0 HB2 TYR A 9 5.422 11.835 -1.883 1.00 0.40 H new ATOM 0 HB3 TYR A 9 5.470 10.125 -1.501 1.00 0.40 H new ATOM 0 HD1 TYR A 9 6.359 8.663 -3.082 1.00 1.47 H new ATOM 0 HD2 TYR A 9 4.764 12.378 -4.425 1.00 1.03 H new ATOM 0 HE1 TYR A 9 7.115 8.162 -5.361 1.00 2.14 H new ATOM 0 HE2 TYR A 9 5.523 11.877 -6.706 1.00 1.69 H new ATOM 0 HH TYR A 9 6.539 10.442 -8.044 1.00 2.92 H new ATOM 160 N CYS A 10 2.552 8.618 -1.918 1.00 0.23 N ATOM 161 CA CYS A 10 1.917 7.434 -2.461 1.00 0.21 C ATOM 162 C CYS A 10 0.401 7.617 -2.495 1.00 0.16 C ATOM 163 O CYS A 10 -0.175 7.848 -3.562 1.00 0.21 O ATOM 164 CB CYS A 10 2.298 6.208 -1.637 1.00 0.27 C ATOM 165 SG CYS A 10 1.637 4.662 -2.279 1.00 0.27 S ATOM 0 H CYS A 10 2.719 8.587 -0.912 1.00 0.23 H new ATOM 0 HA CYS A 10 2.266 7.282 -3.482 1.00 0.21 H new ATOM 0 HB2 CYS A 10 3.385 6.136 -1.592 1.00 0.27 H new ATOM 0 HB3 CYS A 10 1.945 6.346 -0.615 1.00 0.27 H new ATOM 0 HG CYS A 10 2.285 3.663 -1.758 1.00 0.27 H new ATOM 170 N GLY A 11 -0.234 7.543 -1.323 1.00 0.18 N ATOM 171 CA GLY A 11 -1.676 7.722 -1.228 1.00 0.24 C ATOM 172 C GLY A 11 -2.450 6.789 -2.140 1.00 0.24 C ATOM 173 O GLY A 11 -3.363 7.219 -2.850 1.00 0.34 O ATOM 0 H GLY A 11 0.229 7.361 -0.433 1.00 0.18 H new ATOM 0 HA2 GLY A 11 -1.990 7.557 -0.197 1.00 0.24 H new ATOM 0 HA3 GLY A 11 -1.926 8.754 -1.476 1.00 0.24 H new ATOM 177 N LYS A 12 -2.071 5.520 -2.145 1.00 0.19 N ATOM 178 CA LYS A 12 -2.745 4.526 -2.966 1.00 0.20 C ATOM 179 C LYS A 12 -3.880 3.875 -2.179 1.00 0.21 C ATOM 180 O LYS A 12 -3.680 3.419 -1.055 1.00 0.25 O ATOM 181 CB LYS A 12 -1.739 3.476 -3.451 1.00 0.18 C ATOM 182 CG LYS A 12 -2.260 2.598 -4.576 1.00 0.22 C ATOM 183 CD LYS A 12 -1.132 1.831 -5.248 1.00 0.29 C ATOM 184 CE LYS A 12 -1.615 1.089 -6.484 1.00 0.65 C ATOM 185 NZ LYS A 12 -2.575 0.005 -6.152 1.00 1.58 N1+ ATOM 0 H LYS A 12 -1.299 5.154 -1.588 1.00 0.19 H new ATOM 0 HA LYS A 12 -3.175 5.016 -3.839 1.00 0.20 H new ATOM 0 HB2 LYS A 12 -0.834 3.982 -3.788 1.00 0.18 H new ATOM 0 HB3 LYS A 12 -1.456 2.843 -2.610 1.00 0.18 H new ATOM 0 HG2 LYS A 12 -2.995 1.896 -4.182 1.00 0.22 H new ATOM 0 HG3 LYS A 12 -2.773 3.215 -5.314 1.00 0.22 H new ATOM 0 HD2 LYS A 12 -0.337 2.523 -5.526 1.00 0.29 H new ATOM 0 HD3 LYS A 12 -0.703 1.120 -4.541 1.00 0.29 H new ATOM 0 HE2 LYS A 12 -2.089 1.795 -7.166 1.00 0.65 H new ATOM 0 HE3 LYS A 12 -0.759 0.665 -7.008 1.00 0.65 H new ATOM 0 HZ1 LYS A 12 -2.327 -0.853 -6.684 1.00 1.58 H new ATOM 0 HZ2 LYS A 12 -2.533 -0.196 -5.132 1.00 1.58 H new ATOM 0 HZ3 LYS A 12 -3.538 0.304 -6.406 1.00 1.58 H new ATOM 199 N ARG A 13 -5.067 3.848 -2.766 1.00 0.23 N ATOM 200 CA ARG A 13 -6.250 3.317 -2.088 1.00 0.24 C ATOM 201 C ARG A 13 -6.493 1.855 -2.461 1.00 0.17 C ATOM 202 O ARG A 13 -6.157 1.427 -3.563 1.00 0.20 O ATOM 203 CB ARG A 13 -7.481 4.158 -2.437 1.00 0.36 C ATOM 204 CG ARG A 13 -7.716 4.300 -3.932 1.00 1.04 C ATOM 205 CD ARG A 13 -9.022 5.016 -4.227 1.00 1.28 C ATOM 206 NE ARG A 13 -10.177 4.220 -3.813 1.00 1.98 N ATOM 207 CZ ARG A 13 -11.432 4.654 -3.839 1.00 2.53 C ATOM 208 NH1 ARG A 13 -11.703 5.893 -4.231 1.00 2.60 N1+ ATOM 209 NH2 ARG A 13 -12.418 3.847 -3.464 1.00 3.50 N ATOM 0 H ARG A 13 -5.241 4.187 -3.712 1.00 0.23 H new ATOM 0 HA ARG A 13 -6.073 3.368 -1.014 1.00 0.24 H new ATOM 0 HB2 ARG A 13 -8.361 3.705 -1.981 1.00 0.36 H new ATOM 0 HB3 ARG A 13 -7.369 5.150 -1.999 1.00 0.36 H new ATOM 0 HG2 ARG A 13 -6.889 4.851 -4.380 1.00 1.04 H new ATOM 0 HG3 ARG A 13 -7.729 3.313 -4.394 1.00 1.04 H new ATOM 0 HD2 ARG A 13 -9.036 5.976 -3.710 1.00 1.28 H new ATOM 0 HD3 ARG A 13 -9.089 5.228 -5.294 1.00 1.28 H new ATOM 0 HE ARG A 13 -10.008 3.270 -3.483 1.00 1.98 H new ATOM 0 HH11 ARG A 13 -10.946 6.516 -4.514 1.00 2.60 H new ATOM 0 HH12 ARG A 13 -12.668 6.222 -4.250 1.00 2.60 H new ATOM 0 HH21 ARG A 13 -12.210 2.897 -3.157 1.00 3.50 H new ATOM 0 HH22 ARG A 13 -13.383 4.178 -3.483 1.00 3.50 H new ATOM 223 N PHE A 14 -7.077 1.096 -1.537 1.00 0.14 N ATOM 224 CA PHE A 14 -7.343 -0.321 -1.761 1.00 0.12 C ATOM 225 C PHE A 14 -8.730 -0.702 -1.263 1.00 0.13 C ATOM 226 O PHE A 14 -9.308 -0.031 -0.400 1.00 0.20 O ATOM 227 CB PHE A 14 -6.289 -1.177 -1.056 1.00 0.15 C ATOM 228 CG PHE A 14 -4.904 -0.908 -1.541 1.00 0.16 C ATOM 229 CD1 PHE A 14 -4.076 -0.043 -0.853 1.00 0.17 C ATOM 230 CD2 PHE A 14 -4.425 -1.533 -2.675 1.00 0.21 C ATOM 231 CE1 PHE A 14 -2.793 0.195 -1.289 1.00 0.19 C ATOM 232 CE2 PHE A 14 -3.144 -1.297 -3.117 1.00 0.25 C ATOM 233 CZ PHE A 14 -2.349 -0.387 -2.455 1.00 0.22 C ATOM 0 H PHE A 14 -7.375 1.440 -0.624 1.00 0.14 H new ATOM 0 HA PHE A 14 -7.297 -0.505 -2.834 1.00 0.12 H new ATOM 0 HB2 PHE A 14 -6.335 -0.991 0.017 1.00 0.15 H new ATOM 0 HB3 PHE A 14 -6.523 -2.231 -1.207 1.00 0.15 H new ATOM 0 HD1 PHE A 14 -4.439 0.451 0.036 1.00 0.17 H new ATOM 0 HD2 PHE A 14 -5.062 -2.214 -3.220 1.00 0.21 H new ATOM 0 HE1 PHE A 14 -2.137 0.836 -0.719 1.00 0.19 H new ATOM 0 HE2 PHE A 14 -2.763 -1.823 -3.980 1.00 0.25 H new ATOM 0 HZ PHE A 14 -1.377 -0.130 -2.851 1.00 0.22 H new ATOM 243 N THR A 15 -9.264 -1.770 -1.829 1.00 0.15 N ATOM 244 CA THR A 15 -10.570 -2.276 -1.454 1.00 0.16 C ATOM 245 C THR A 15 -10.439 -3.483 -0.532 1.00 0.15 C ATOM 246 O THR A 15 -11.397 -3.886 0.130 1.00 0.24 O ATOM 247 CB THR A 15 -11.369 -2.676 -2.705 1.00 0.30 C ATOM 248 OG1 THR A 15 -10.574 -3.540 -3.528 1.00 1.39 O ATOM 249 CG2 THR A 15 -11.778 -1.447 -3.502 1.00 1.29 C ATOM 0 H THR A 15 -8.803 -2.310 -2.561 1.00 0.15 H new ATOM 0 HA THR A 15 -11.098 -1.482 -0.926 1.00 0.16 H new ATOM 0 HB THR A 15 -12.271 -3.198 -2.386 1.00 0.30 H new ATOM 0 HG1 THR A 15 -11.085 -3.795 -4.324 1.00 1.39 H new ATOM 0 HG21 THR A 15 -12.342 -1.755 -4.382 1.00 1.29 H new ATOM 0 HG22 THR A 15 -12.399 -0.801 -2.881 1.00 1.29 H new ATOM 0 HG23 THR A 15 -10.887 -0.903 -3.814 1.00 1.29 H new ATOM 257 N ARG A 16 -9.242 -4.052 -0.495 1.00 0.17 N ATOM 258 CA ARG A 16 -8.960 -5.207 0.346 1.00 0.27 C ATOM 259 C ARG A 16 -7.657 -5.001 1.115 1.00 0.21 C ATOM 260 O ARG A 16 -6.671 -4.489 0.580 1.00 0.21 O ATOM 261 CB ARG A 16 -8.894 -6.482 -0.501 1.00 0.45 C ATOM 262 CG ARG A 16 -8.053 -6.334 -1.754 1.00 0.85 C ATOM 263 CD ARG A 16 -7.805 -7.668 -2.443 1.00 0.79 C ATOM 264 NE ARG A 16 -9.045 -8.305 -2.881 1.00 1.28 N ATOM 265 CZ ARG A 16 -9.092 -9.320 -3.741 1.00 1.66 C ATOM 266 NH1 ARG A 16 -7.972 -9.800 -4.269 1.00 1.39 N1+ ATOM 267 NH2 ARG A 16 -10.261 -9.850 -4.080 1.00 2.76 N ATOM 0 H ARG A 16 -8.444 -3.729 -1.043 1.00 0.17 H new ATOM 0 HA ARG A 16 -9.769 -5.317 1.068 1.00 0.27 H new ATOM 0 HB2 ARG A 16 -8.488 -7.291 0.106 1.00 0.45 H new ATOM 0 HB3 ARG A 16 -9.905 -6.773 -0.784 1.00 0.45 H new ATOM 0 HG2 ARG A 16 -8.553 -5.657 -2.447 1.00 0.85 H new ATOM 0 HG3 ARG A 16 -7.097 -5.878 -1.496 1.00 0.85 H new ATOM 0 HD2 ARG A 16 -7.154 -7.514 -3.304 1.00 0.79 H new ATOM 0 HD3 ARG A 16 -7.278 -8.335 -1.760 1.00 0.79 H new ATOM 0 HE ARG A 16 -9.925 -7.952 -2.506 1.00 1.28 H new ATOM 0 HH11 ARG A 16 -7.073 -9.391 -4.016 1.00 1.39 H new ATOM 0 HH12 ARG A 16 -8.011 -10.578 -4.928 1.00 1.39 H new ATOM 0 HH21 ARG A 16 -11.124 -9.479 -3.681 1.00 2.76 H new ATOM 0 HH22 ARG A 16 -10.296 -10.628 -4.739 1.00 2.76 H new ATOM 281 N SER A 17 -7.673 -5.409 2.378 1.00 0.26 N ATOM 282 CA SER A 17 -6.583 -5.132 3.305 1.00 0.28 C ATOM 283 C SER A 17 -5.328 -5.920 2.967 1.00 0.23 C ATOM 284 O SER A 17 -4.217 -5.440 3.184 1.00 0.21 O ATOM 285 CB SER A 17 -7.031 -5.444 4.729 1.00 0.40 C ATOM 286 OG SER A 17 -7.618 -6.732 4.803 1.00 1.27 O ATOM 0 H SER A 17 -8.441 -5.941 2.788 1.00 0.26 H new ATOM 0 HA SER A 17 -6.333 -4.075 3.218 1.00 0.28 H new ATOM 0 HB2 SER A 17 -6.177 -5.390 5.404 1.00 0.40 H new ATOM 0 HB3 SER A 17 -7.748 -4.693 5.062 1.00 0.40 H new ATOM 0 HG SER A 17 -7.896 -6.912 5.725 1.00 1.27 H new ATOM 292 N ASP A 18 -5.502 -7.126 2.439 1.00 0.25 N ATOM 293 CA ASP A 18 -4.362 -7.961 2.077 1.00 0.22 C ATOM 294 C ASP A 18 -3.602 -7.329 0.925 1.00 0.17 C ATOM 295 O ASP A 18 -2.392 -7.481 0.809 1.00 0.16 O ATOM 296 CB ASP A 18 -4.809 -9.374 1.697 1.00 0.29 C ATOM 297 CG ASP A 18 -3.635 -10.297 1.431 1.00 1.32 C ATOM 298 OD1 ASP A 18 -3.073 -10.857 2.400 1.00 2.08 O ATOM 299 OD2 ASP A 18 -3.273 -10.473 0.249 1.00 1.92 O1- ATOM 0 H ASP A 18 -6.413 -7.545 2.253 1.00 0.25 H new ATOM 0 HA ASP A 18 -3.707 -8.036 2.945 1.00 0.22 H new ATOM 0 HB2 ASP A 18 -5.419 -9.788 2.500 1.00 0.29 H new ATOM 0 HB3 ASP A 18 -5.440 -9.327 0.809 1.00 0.29 H new ATOM 304 N GLU A 19 -4.323 -6.597 0.088 1.00 0.17 N ATOM 305 CA GLU A 19 -3.711 -5.907 -1.033 1.00 0.17 C ATOM 306 C GLU A 19 -2.916 -4.713 -0.527 1.00 0.12 C ATOM 307 O GLU A 19 -1.831 -4.427 -1.025 1.00 0.14 O ATOM 308 CB GLU A 19 -4.772 -5.448 -2.028 1.00 0.26 C ATOM 309 CG GLU A 19 -4.212 -5.048 -3.378 1.00 0.35 C ATOM 310 CD GLU A 19 -3.646 -6.229 -4.138 1.00 1.04 C ATOM 311 OE1 GLU A 19 -4.359 -6.782 -5.000 1.00 1.02 O ATOM 312 OE2 GLU A 19 -2.489 -6.614 -3.877 1.00 1.74 O1- ATOM 0 H GLU A 19 -5.332 -6.467 0.166 1.00 0.17 H new ATOM 0 HA GLU A 19 -3.039 -6.597 -1.544 1.00 0.17 H new ATOM 0 HB2 GLU A 19 -5.496 -6.250 -2.169 1.00 0.26 H new ATOM 0 HB3 GLU A 19 -5.312 -4.602 -1.604 1.00 0.26 H new ATOM 0 HG2 GLU A 19 -4.998 -4.580 -3.971 1.00 0.35 H new ATOM 0 HG3 GLU A 19 -3.431 -4.301 -3.238 1.00 0.35 H new ATOM 319 N LEU A 20 -3.469 -4.025 0.469 1.00 0.12 N ATOM 320 CA LEU A 20 -2.771 -2.931 1.127 1.00 0.13 C ATOM 321 C LEU A 20 -1.522 -3.446 1.839 1.00 0.13 C ATOM 322 O LEU A 20 -0.454 -2.855 1.733 1.00 0.16 O ATOM 323 CB LEU A 20 -3.697 -2.223 2.121 1.00 0.16 C ATOM 324 CG LEU A 20 -3.004 -1.233 3.060 1.00 0.20 C ATOM 325 CD1 LEU A 20 -2.336 -0.116 2.273 1.00 0.23 C ATOM 326 CD2 LEU A 20 -3.997 -0.661 4.056 1.00 0.26 C ATOM 0 H LEU A 20 -4.402 -4.209 0.837 1.00 0.12 H new ATOM 0 HA LEU A 20 -2.466 -2.212 0.367 1.00 0.13 H new ATOM 0 HB2 LEU A 20 -4.467 -1.692 1.562 1.00 0.16 H new ATOM 0 HB3 LEU A 20 -4.204 -2.977 2.723 1.00 0.16 H new ATOM 0 HG LEU A 20 -2.231 -1.770 3.610 1.00 0.20 H new ATOM 0 HD11 LEU A 20 -1.850 0.575 2.962 1.00 0.23 H new ATOM 0 HD12 LEU A 20 -1.591 -0.540 1.600 1.00 0.23 H new ATOM 0 HD13 LEU A 20 -3.087 0.419 1.692 1.00 0.23 H new ATOM 0 HD21 LEU A 20 -3.487 0.041 4.716 1.00 0.26 H new ATOM 0 HD22 LEU A 20 -4.792 -0.143 3.520 1.00 0.26 H new ATOM 0 HD23 LEU A 20 -4.425 -1.470 4.648 1.00 0.26 H new ATOM 338 N GLN A 21 -1.663 -4.553 2.555 1.00 0.14 N ATOM 339 CA GLN A 21 -0.539 -5.160 3.263 1.00 0.18 C ATOM 340 C GLN A 21 0.534 -5.622 2.278 1.00 0.13 C ATOM 341 O GLN A 21 1.727 -5.368 2.467 1.00 0.14 O ATOM 342 CB GLN A 21 -1.024 -6.338 4.110 1.00 0.26 C ATOM 343 CG GLN A 21 0.086 -7.021 4.893 1.00 1.03 C ATOM 344 CD GLN A 21 0.839 -6.059 5.793 1.00 1.68 C ATOM 345 OE1 GLN A 21 0.283 -5.073 6.276 1.00 2.43 O ATOM 346 NE2 GLN A 21 2.111 -6.338 6.025 1.00 2.23 N ATOM 0 H GLN A 21 -2.546 -5.052 2.662 1.00 0.14 H new ATOM 0 HA GLN A 21 -0.100 -4.410 3.921 1.00 0.18 H new ATOM 0 HB2 GLN A 21 -1.785 -5.985 4.806 1.00 0.26 H new ATOM 0 HB3 GLN A 21 -1.502 -7.070 3.459 1.00 0.26 H new ATOM 0 HG2 GLN A 21 -0.340 -7.821 5.498 1.00 1.03 H new ATOM 0 HG3 GLN A 21 0.785 -7.485 4.197 1.00 1.03 H new ATOM 0 HE21 GLN A 21 2.536 -7.165 5.606 1.00 2.23 H new ATOM 0 HE22 GLN A 21 2.667 -5.726 6.623 1.00 2.23 H new ATOM 355 N ARG A 22 0.090 -6.296 1.226 1.00 0.13 N ATOM 356 CA ARG A 22 0.963 -6.709 0.139 1.00 0.15 C ATOM 357 C ARG A 22 1.667 -5.493 -0.447 1.00 0.13 C ATOM 358 O ARG A 22 2.866 -5.517 -0.727 1.00 0.17 O ATOM 359 CB ARG A 22 0.127 -7.416 -0.933 1.00 0.25 C ATOM 360 CG ARG A 22 0.879 -7.776 -2.200 1.00 1.01 C ATOM 361 CD ARG A 22 -0.067 -8.364 -3.233 1.00 1.50 C ATOM 362 NE ARG A 22 0.603 -8.684 -4.490 1.00 2.22 N ATOM 363 CZ ARG A 22 0.045 -8.533 -5.692 1.00 3.08 C ATOM 364 NH1 ARG A 22 -1.161 -7.985 -5.814 1.00 3.46 N1+ ATOM 365 NH2 ARG A 22 0.710 -8.910 -6.775 1.00 3.93 N ATOM 0 H ARG A 22 -0.885 -6.571 1.103 1.00 0.13 H new ATOM 0 HA ARG A 22 1.721 -7.398 0.513 1.00 0.15 H new ATOM 0 HB2 ARG A 22 -0.290 -8.328 -0.505 1.00 0.25 H new ATOM 0 HB3 ARG A 22 -0.714 -6.775 -1.198 1.00 0.25 H new ATOM 0 HG2 ARG A 22 1.364 -6.888 -2.606 1.00 1.01 H new ATOM 0 HG3 ARG A 22 1.667 -8.493 -1.971 1.00 1.01 H new ATOM 0 HD2 ARG A 22 -0.524 -9.267 -2.829 1.00 1.50 H new ATOM 0 HD3 ARG A 22 -0.874 -7.657 -3.425 1.00 1.50 H new ATOM 0 HE ARG A 22 1.556 -9.045 -4.446 1.00 2.22 H new ATOM 0 HH11 ARG A 22 -1.667 -7.676 -4.984 1.00 3.46 H new ATOM 0 HH12 ARG A 22 -1.580 -7.874 -6.737 1.00 3.46 H new ATOM 0 HH21 ARG A 22 1.643 -9.313 -6.686 1.00 3.93 H new ATOM 0 HH22 ARG A 22 0.289 -8.797 -7.697 1.00 3.93 H new ATOM 379 N HIS A 23 0.908 -4.423 -0.600 1.00 0.13 N ATOM 380 CA HIS A 23 1.426 -3.174 -1.121 1.00 0.16 C ATOM 381 C HIS A 23 2.443 -2.552 -0.164 1.00 0.19 C ATOM 382 O HIS A 23 3.467 -2.043 -0.599 1.00 0.25 O ATOM 383 CB HIS A 23 0.271 -2.207 -1.387 1.00 0.15 C ATOM 384 CG HIS A 23 0.716 -0.815 -1.674 1.00 0.14 C ATOM 385 ND1 HIS A 23 0.986 -0.320 -2.944 1.00 0.14 N ATOM 386 CD2 HIS A 23 0.988 0.188 -0.808 1.00 0.17 C ATOM 387 CE1 HIS A 23 1.421 0.942 -2.801 1.00 0.18 C ATOM 388 NE2 HIS A 23 1.430 1.260 -1.534 1.00 0.19 N ATOM 0 H HIS A 23 -0.085 -4.397 -0.366 1.00 0.13 H new ATOM 0 HA HIS A 23 1.943 -3.379 -2.059 1.00 0.16 H new ATOM 0 HB2 HIS A 23 -0.313 -2.575 -2.231 1.00 0.15 H new ATOM 0 HB3 HIS A 23 -0.391 -2.197 -0.521 1.00 0.15 H new ATOM 0 HD1 HIS A 23 0.874 -0.823 -3.824 1.00 0.14 H new ATOM 0 HD2 HIS A 23 0.876 0.149 0.265 1.00 0.17 H new ATOM 0 HE1 HIS A 23 1.718 1.594 -3.609 1.00 0.18 H new ATOM 396 N LYS A 24 2.163 -2.596 1.134 1.00 0.19 N ATOM 397 CA LYS A 24 3.076 -2.043 2.138 1.00 0.25 C ATOM 398 C LYS A 24 4.482 -2.604 1.965 1.00 0.23 C ATOM 399 O LYS A 24 5.479 -1.905 2.184 1.00 0.28 O ATOM 400 CB LYS A 24 2.588 -2.352 3.554 1.00 0.32 C ATOM 401 CG LYS A 24 1.352 -1.575 3.980 1.00 0.37 C ATOM 402 CD LYS A 24 0.974 -1.900 5.416 1.00 0.54 C ATOM 403 CE LYS A 24 -0.246 -1.116 5.874 1.00 1.15 C ATOM 404 NZ LYS A 24 -0.597 -1.420 7.286 1.00 1.57 N1+ ATOM 0 H LYS A 24 1.313 -3.008 1.519 1.00 0.19 H new ATOM 0 HA LYS A 24 3.098 -0.963 1.993 1.00 0.25 H new ATOM 0 HB2 LYS A 24 2.374 -3.418 3.626 1.00 0.32 H new ATOM 0 HB3 LYS A 24 3.394 -2.141 4.256 1.00 0.32 H new ATOM 0 HG2 LYS A 24 1.538 -0.506 3.882 1.00 0.37 H new ATOM 0 HG3 LYS A 24 0.520 -1.815 3.318 1.00 0.37 H new ATOM 0 HD2 LYS A 24 0.774 -2.968 5.506 1.00 0.54 H new ATOM 0 HD3 LYS A 24 1.816 -1.677 6.072 1.00 0.54 H new ATOM 0 HE2 LYS A 24 -0.053 -0.048 5.769 1.00 1.15 H new ATOM 0 HE3 LYS A 24 -1.093 -1.352 5.230 1.00 1.15 H new ATOM 0 HZ1 LYS A 24 -1.433 -0.867 7.563 1.00 1.57 H new ATOM 0 HZ2 LYS A 24 -0.806 -2.434 7.381 1.00 1.57 H new ATOM 0 HZ3 LYS A 24 0.202 -1.171 7.904 1.00 1.57 H new ATOM 418 N ARG A 25 4.550 -3.858 1.537 1.00 0.20 N ATOM 419 CA ARG A 25 5.818 -4.542 1.357 1.00 0.22 C ATOM 420 C ARG A 25 6.581 -4.019 0.136 1.00 0.32 C ATOM 421 O ARG A 25 7.681 -4.486 -0.160 1.00 0.47 O ATOM 422 CB ARG A 25 5.581 -6.049 1.245 1.00 0.21 C ATOM 423 CG ARG A 25 5.090 -6.671 2.542 1.00 0.26 C ATOM 424 CD ARG A 25 4.797 -8.153 2.384 1.00 0.77 C ATOM 425 NE ARG A 25 4.364 -8.758 3.646 1.00 1.30 N ATOM 426 CZ ARG A 25 3.194 -9.374 3.819 1.00 1.94 C ATOM 427 NH1 ARG A 25 2.362 -9.542 2.797 1.00 2.22 N1+ ATOM 428 NH2 ARG A 25 2.873 -9.851 5.016 1.00 2.76 N ATOM 0 H ARG A 25 3.733 -4.424 1.307 1.00 0.20 H new ATOM 0 HA ARG A 25 6.438 -4.340 2.230 1.00 0.22 H new ATOM 0 HB2 ARG A 25 4.851 -6.239 0.458 1.00 0.21 H new ATOM 0 HB3 ARG A 25 6.509 -6.536 0.943 1.00 0.21 H new ATOM 0 HG2 ARG A 25 5.841 -6.530 3.319 1.00 0.26 H new ATOM 0 HG3 ARG A 25 4.188 -6.156 2.873 1.00 0.26 H new ATOM 0 HD2 ARG A 25 4.023 -8.292 1.629 1.00 0.77 H new ATOM 0 HD3 ARG A 25 5.690 -8.664 2.023 1.00 0.77 H new ATOM 0 HE ARG A 25 4.998 -8.705 4.443 1.00 1.30 H new ATOM 0 HH11 ARG A 25 2.616 -9.199 1.871 1.00 2.22 H new ATOM 0 HH12 ARG A 25 1.469 -10.014 2.939 1.00 2.22 H new ATOM 0 HH21 ARG A 25 3.520 -9.745 5.797 1.00 2.76 H new ATOM 0 HH22 ARG A 25 1.979 -10.323 5.154 1.00 2.76 H new ATOM 442 N THR A 26 6.002 -3.052 -0.568 1.00 0.31 N ATOM 443 CA THR A 26 6.684 -2.424 -1.690 1.00 0.41 C ATOM 444 C THR A 26 7.485 -1.212 -1.207 1.00 0.48 C ATOM 445 O THR A 26 8.448 -0.799 -1.853 1.00 0.63 O ATOM 446 CB THR A 26 5.697 -2.003 -2.815 1.00 0.41 C ATOM 447 OG1 THR A 26 6.372 -1.975 -4.079 1.00 1.27 O ATOM 448 CG2 THR A 26 5.089 -0.628 -2.561 1.00 1.04 C ATOM 0 H THR A 26 5.067 -2.689 -0.382 1.00 0.31 H new ATOM 0 HA THR A 26 7.363 -3.163 -2.115 1.00 0.41 H new ATOM 0 HB THR A 26 4.895 -2.741 -2.824 1.00 0.41 H new ATOM 0 HG1 THR A 26 5.741 -1.710 -4.781 1.00 1.27 H new ATOM 0 HG21 THR A 26 4.406 -0.376 -3.373 1.00 1.04 H new ATOM 0 HG22 THR A 26 4.543 -0.640 -1.618 1.00 1.04 H new ATOM 0 HG23 THR A 26 5.883 0.117 -2.510 1.00 1.04 H new ATOM 456 N HIS A 27 7.091 -0.651 -0.063 1.00 0.44 N ATOM 457 CA HIS A 27 7.821 0.475 0.516 1.00 0.56 C ATOM 458 C HIS A 27 8.941 -0.035 1.407 1.00 0.67 C ATOM 459 O HIS A 27 10.057 0.485 1.393 1.00 0.83 O ATOM 460 CB HIS A 27 6.904 1.390 1.341 1.00 0.55 C ATOM 461 CG HIS A 27 5.852 2.109 0.555 1.00 0.44 C ATOM 462 ND1 HIS A 27 6.097 3.196 -0.280 1.00 0.39 N ATOM 463 CD2 HIS A 27 4.514 1.898 0.512 1.00 0.39 C ATOM 464 CE1 HIS A 27 4.917 3.598 -0.787 1.00 0.30 C ATOM 465 NE2 HIS A 27 3.959 2.839 -0.329 1.00 0.29 N ATOM 0 H HIS A 27 6.279 -0.954 0.475 1.00 0.44 H new ATOM 0 HA HIS A 27 8.230 1.055 -0.311 1.00 0.56 H new ATOM 0 HB2 HIS A 27 6.416 0.791 2.110 1.00 0.55 H new ATOM 0 HB3 HIS A 27 7.520 2.128 1.855 1.00 0.55 H new ATOM 0 HD1 HIS A 27 7.008 3.613 -0.473 1.00 0.39 H new ATOM 0 HD2 HIS A 27 3.976 1.127 1.044 1.00 0.39 H new ATOM 0 HE1 HIS A 27 4.783 4.424 -1.470 1.00 0.30 H new