USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=9 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 -142:sc= 0.292 USER MOD Set 1.2: A 9 CYS SG : rot -151:sc= 0.383 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -1.15 K(o=-0.36,f=-1.4) USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.113 K(o=-0.36,f=-0.97) 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= 0.0272 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -1.09 K(o=-1.1,f=-0.012) USER MOD Single : A 23 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0948) USER MOD Single : A 25 THR OG1 : rot -72:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 2 11.320 -2.410 1.797 1.00 0.48 N ATOM 28 CA PRO A 2 10.313 -1.616 1.095 1.00 0.37 C ATOM 29 C PRO A 2 8.936 -1.734 1.734 1.00 0.31 C ATOM 30 O PRO A 2 8.695 -2.607 2.569 1.00 0.43 O ATOM 31 CB PRO A 2 10.303 -2.224 -0.307 1.00 0.45 C ATOM 32 CG PRO A 2 10.696 -3.645 -0.101 1.00 0.58 C ATOM 33 CD PRO A 2 11.653 -3.650 1.063 1.00 0.63 C ATOM 0 HA PRO A 2 10.545 -0.551 1.113 1.00 0.37 H new ATOM 0 HB2 PRO A 2 9.317 -2.148 -0.766 1.00 0.45 H new ATOM 0 HB3 PRO A 2 11.002 -1.711 -0.967 1.00 0.45 H new ATOM 0 HG2 PRO A 2 9.824 -4.264 0.109 1.00 0.58 H new ATOM 0 HG3 PRO A 2 11.168 -4.052 -0.995 1.00 0.58 H new ATOM 0 HD2 PRO A 2 11.519 -4.533 1.688 1.00 0.63 H new ATOM 0 HD3 PRO A 2 12.690 -3.651 0.728 1.00 0.63 H new ATOM 41 N PHE A 3 8.041 -0.847 1.341 1.00 0.19 N ATOM 42 CA PHE A 3 6.679 -0.856 1.840 1.00 0.16 C ATOM 43 C PHE A 3 5.829 -1.749 0.952 1.00 0.15 C ATOM 44 O PHE A 3 5.188 -1.278 0.016 1.00 0.18 O ATOM 45 CB PHE A 3 6.112 0.565 1.862 1.00 0.14 C ATOM 46 CG PHE A 3 6.856 1.501 2.770 1.00 0.15 C ATOM 47 CD1 PHE A 3 7.912 2.260 2.292 1.00 0.14 C ATOM 48 CD2 PHE A 3 6.494 1.623 4.098 1.00 0.22 C ATOM 49 CE1 PHE A 3 8.594 3.124 3.126 1.00 0.17 C ATOM 50 CE2 PHE A 3 7.171 2.485 4.937 1.00 0.25 C ATOM 51 CZ PHE A 3 8.223 3.237 4.451 1.00 0.21 C ATOM 0 H PHE A 3 8.236 -0.104 0.670 1.00 0.19 H new ATOM 0 HA PHE A 3 6.669 -1.243 2.859 1.00 0.16 H new ATOM 0 HB2 PHE A 3 6.127 0.968 0.849 1.00 0.14 H new ATOM 0 HB3 PHE A 3 5.068 0.525 2.174 1.00 0.14 H new ATOM 0 HD1 PHE A 3 8.205 2.175 1.256 1.00 0.14 H new ATOM 0 HD2 PHE A 3 5.672 1.038 4.484 1.00 0.22 H new ATOM 0 HE1 PHE A 3 9.416 3.710 2.742 1.00 0.17 H new ATOM 0 HE2 PHE A 3 6.878 2.572 5.973 1.00 0.25 H new ATOM 0 HZ PHE A 3 8.754 3.912 5.106 1.00 0.21 H new ATOM 80 N CYS A 5 2.815 -4.311 -0.010 1.00 0.13 N ATOM 81 CA CYS A 5 1.460 -4.707 0.313 1.00 0.18 C ATOM 82 C CYS A 5 1.413 -6.214 0.558 1.00 0.29 C ATOM 83 O CYS A 5 2.111 -6.983 -0.107 1.00 0.33 O ATOM 84 CB CYS A 5 0.501 -4.313 -0.819 1.00 0.13 C ATOM 85 SG CYS A 5 -1.220 -4.789 -0.536 1.00 0.20 S ATOM 0 HA CYS A 5 1.143 -4.190 1.219 1.00 0.18 H new ATOM 0 HB2 CYS A 5 0.548 -3.233 -0.960 1.00 0.13 H new ATOM 0 HB3 CYS A 5 0.845 -4.771 -1.746 1.00 0.13 H new ATOM 0 HG CYS A 5 -1.753 -5.175 -1.657 1.00 0.20 H new ATOM 90 N THR A 6 0.613 -6.625 1.526 1.00 0.42 N ATOM 91 CA THR A 6 0.488 -8.031 1.868 1.00 0.57 C ATOM 92 C THR A 6 -0.977 -8.430 1.977 1.00 0.46 C ATOM 93 O THR A 6 -1.399 -9.033 2.962 1.00 0.49 O ATOM 94 CB THR A 6 1.210 -8.340 3.193 1.00 0.85 C ATOM 95 OG1 THR A 6 0.883 -7.342 4.173 1.00 1.31 O ATOM 96 CG2 THR A 6 2.715 -8.392 2.992 1.00 1.22 C ATOM 0 H THR A 6 0.037 -6.001 2.092 1.00 0.42 H new ATOM 0 HA THR A 6 0.955 -8.610 1.071 1.00 0.57 H new ATOM 0 HB THR A 6 0.876 -9.316 3.545 1.00 0.85 H new ATOM 0 HG1 THR A 6 1.344 -7.545 5.014 1.00 1.31 H new ATOM 0 HG21 THR A 6 3.202 -8.612 3.942 1.00 1.22 H new ATOM 0 HG22 THR A 6 2.959 -9.172 2.271 1.00 1.22 H new ATOM 0 HG23 THR A 6 3.066 -7.430 2.619 1.00 1.22 H new ATOM 104 N TRP A 7 -1.755 -8.084 0.959 1.00 0.44 N ATOM 105 CA TRP A 7 -3.182 -8.361 0.963 1.00 0.38 C ATOM 106 C TRP A 7 -3.465 -9.691 0.270 1.00 0.51 C ATOM 107 O TRP A 7 -3.873 -9.729 -0.896 1.00 0.61 O ATOM 108 CB TRP A 7 -3.938 -7.224 0.277 1.00 0.39 C ATOM 109 CG TRP A 7 -5.409 -7.233 0.544 1.00 0.42 C ATOM 110 CD1 TRP A 7 -6.370 -7.876 -0.174 1.00 0.49 C ATOM 111 CD2 TRP A 7 -6.084 -6.555 1.603 1.00 0.51 C ATOM 112 NE1 TRP A 7 -7.603 -7.642 0.376 1.00 0.57 N ATOM 113 CE2 TRP A 7 -7.455 -6.834 1.469 1.00 0.59 C ATOM 114 CE3 TRP A 7 -5.661 -5.740 2.655 1.00 0.62 C ATOM 115 CZ2 TRP A 7 -8.407 -6.325 2.344 1.00 0.73 C ATOM 116 CZ3 TRP A 7 -6.605 -5.235 3.524 1.00 0.78 C ATOM 117 CH2 TRP A 7 -7.965 -5.529 3.365 1.00 0.82 C ATOM 0 H TRP A 7 -1.419 -7.611 0.120 1.00 0.44 H new ATOM 0 HA TRP A 7 -3.525 -8.433 1.995 1.00 0.38 H new ATOM 0 HB2 TRP A 7 -3.523 -6.272 0.608 1.00 0.39 H new ATOM 0 HB3 TRP A 7 -3.773 -7.287 -0.799 1.00 0.39 H new ATOM 0 HD1 TRP A 7 -6.187 -8.482 -1.049 1.00 0.49 H new ATOM 0 HE1 TRP A 7 -8.488 -8.011 0.027 1.00 0.57 H new ATOM 0 HE3 TRP A 7 -4.614 -5.509 2.786 1.00 0.62 H new ATOM 0 HZ2 TRP A 7 -9.456 -6.549 2.223 1.00 0.73 H new ATOM 0 HZ3 TRP A 7 -6.290 -4.602 4.341 1.00 0.78 H new ATOM 0 HH2 TRP A 7 -8.680 -5.119 4.063 1.00 0.82 H new ATOM 146 N CYS A 9 -2.033 -9.689 -3.016 1.00 0.41 N ATOM 147 CA CYS A 9 -1.535 -8.474 -3.638 1.00 0.30 C ATOM 148 C CYS A 9 -0.269 -8.011 -2.922 1.00 0.26 C ATOM 149 O CYS A 9 -0.313 -7.670 -1.739 1.00 0.34 O ATOM 150 CB CYS A 9 -2.609 -7.388 -3.584 1.00 0.29 C ATOM 151 SG CYS A 9 -2.046 -5.752 -4.095 1.00 0.23 S ATOM 0 HA CYS A 9 -1.293 -8.673 -4.682 1.00 0.30 H new ATOM 0 HB2 CYS A 9 -3.442 -7.687 -4.220 1.00 0.29 H new ATOM 0 HB3 CYS A 9 -2.993 -7.325 -2.566 1.00 0.29 H new ATOM 0 HG CYS A 9 -2.736 -4.842 -3.473 1.00 0.23 H new ATOM 156 N GLY A 10 0.853 -8.014 -3.634 1.00 0.25 N ATOM 157 CA GLY A 10 2.121 -7.678 -3.023 1.00 0.27 C ATOM 158 C GLY A 10 2.856 -6.572 -3.745 1.00 0.21 C ATOM 159 O GLY A 10 4.051 -6.679 -4.012 1.00 0.30 O ATOM 0 H GLY A 10 0.904 -8.244 -4.626 1.00 0.25 H new ATOM 0 HA2 GLY A 10 1.950 -7.377 -1.989 1.00 0.27 H new ATOM 0 HA3 GLY A 10 2.751 -8.567 -2.997 1.00 0.27 H new ATOM 163 N LYS A 11 2.138 -5.512 -4.072 1.00 0.17 N ATOM 164 CA LYS A 11 2.735 -4.352 -4.716 1.00 0.16 C ATOM 165 C LYS A 11 3.609 -3.600 -3.713 1.00 0.16 C ATOM 166 O LYS A 11 3.166 -3.300 -2.606 1.00 0.21 O ATOM 167 CB LYS A 11 1.631 -3.449 -5.270 1.00 0.24 C ATOM 168 CG LYS A 11 2.132 -2.300 -6.128 1.00 0.75 C ATOM 169 CD LYS A 11 0.981 -1.607 -6.841 1.00 0.58 C ATOM 170 CE LYS A 11 1.454 -0.411 -7.649 1.00 1.49 C ATOM 171 NZ LYS A 11 0.323 0.275 -8.329 1.00 2.05 N1+ ATOM 0 H LYS A 11 1.136 -5.429 -3.902 1.00 0.17 H new ATOM 0 HA LYS A 11 3.365 -4.673 -5.545 1.00 0.16 H new ATOM 0 HB2 LYS A 11 0.945 -4.055 -5.861 1.00 0.24 H new ATOM 0 HB3 LYS A 11 1.059 -3.041 -4.436 1.00 0.24 H new ATOM 0 HG2 LYS A 11 2.663 -1.581 -5.504 1.00 0.75 H new ATOM 0 HG3 LYS A 11 2.846 -2.674 -6.862 1.00 0.75 H new ATOM 0 HD2 LYS A 11 0.483 -2.317 -7.501 1.00 0.58 H new ATOM 0 HD3 LYS A 11 0.243 -1.281 -6.108 1.00 0.58 H new ATOM 0 HE2 LYS A 11 1.965 0.293 -6.992 1.00 1.49 H new ATOM 0 HE3 LYS A 11 2.181 -0.738 -8.392 1.00 1.49 H new ATOM 0 HZ1 LYS A 11 0.684 1.086 -8.871 1.00 2.05 H new ATOM 0 HZ2 LYS A 11 -0.149 -0.390 -8.975 1.00 2.05 H new ATOM 0 HZ3 LYS A 11 -0.358 0.609 -7.618 1.00 2.05 H new ATOM 185 N ARG A 12 4.849 -3.323 -4.088 1.00 0.14 N ATOM 186 CA ARG A 12 5.796 -2.706 -3.164 1.00 0.17 C ATOM 187 C ARG A 12 6.021 -1.236 -3.486 1.00 0.15 C ATOM 188 O ARG A 12 5.975 -0.824 -4.646 1.00 0.24 O ATOM 189 CB ARG A 12 7.130 -3.461 -3.162 1.00 0.26 C ATOM 190 CG ARG A 12 7.872 -3.400 -4.486 1.00 0.83 C ATOM 191 CD ARG A 12 9.242 -4.049 -4.391 1.00 0.78 C ATOM 192 NE ARG A 12 9.984 -3.929 -5.641 1.00 1.85 N ATOM 193 CZ ARG A 12 11.105 -4.592 -5.909 1.00 2.32 C ATOM 194 NH1 ARG A 12 11.627 -5.420 -5.012 1.00 2.15 N1+ ATOM 195 NH2 ARG A 12 11.708 -4.423 -7.079 1.00 3.36 N ATOM 0 H ARG A 12 5.223 -3.513 -5.018 1.00 0.14 H new ATOM 0 HA ARG A 12 5.359 -2.766 -2.167 1.00 0.17 H new ATOM 0 HB2 ARG A 12 7.768 -3.050 -2.380 1.00 0.26 H new ATOM 0 HB3 ARG A 12 6.946 -4.505 -2.907 1.00 0.26 H new ATOM 0 HG2 ARG A 12 7.285 -3.900 -5.256 1.00 0.83 H new ATOM 0 HG3 ARG A 12 7.982 -2.360 -4.794 1.00 0.83 H new ATOM 0 HD2 ARG A 12 9.810 -3.584 -3.585 1.00 0.78 H new ATOM 0 HD3 ARG A 12 9.129 -5.102 -4.135 1.00 0.78 H new ATOM 0 HE ARG A 12 9.620 -3.297 -6.354 1.00 1.85 H new ATOM 0 HH11 ARG A 12 11.168 -5.551 -4.111 1.00 2.15 H new ATOM 0 HH12 ARG A 12 12.487 -5.925 -5.224 1.00 2.15 H new ATOM 0 HH21 ARG A 12 11.311 -3.786 -7.770 1.00 3.36 H new ATOM 0 HH22 ARG A 12 12.568 -4.930 -7.287 1.00 3.36 H new ATOM 209 N PHE A 13 6.261 -0.452 -2.444 1.00 0.10 N ATOM 210 CA PHE A 13 6.414 0.986 -2.574 1.00 0.10 C ATOM 211 C PHE A 13 7.647 1.471 -1.826 1.00 0.12 C ATOM 212 O PHE A 13 8.126 0.812 -0.901 1.00 0.18 O ATOM 213 CB PHE A 13 5.176 1.683 -2.018 1.00 0.12 C ATOM 214 CG PHE A 13 3.904 1.186 -2.623 1.00 0.14 C ATOM 215 CD1 PHE A 13 3.439 1.713 -3.813 1.00 0.19 C ATOM 216 CD2 PHE A 13 3.179 0.183 -2.005 1.00 0.16 C ATOM 217 CE1 PHE A 13 2.272 1.249 -4.375 1.00 0.22 C ATOM 218 CE2 PHE A 13 2.012 -0.285 -2.562 1.00 0.20 C ATOM 219 CZ PHE A 13 1.558 0.248 -3.747 1.00 0.21 C ATOM 0 H PHE A 13 6.354 -0.796 -1.488 1.00 0.10 H new ATOM 0 HA PHE A 13 6.533 1.226 -3.631 1.00 0.10 H new ATOM 0 HB2 PHE A 13 5.139 1.538 -0.938 1.00 0.12 H new ATOM 0 HB3 PHE A 13 5.260 2.755 -2.193 1.00 0.12 H new ATOM 0 HD1 PHE A 13 3.996 2.496 -4.306 1.00 0.19 H new ATOM 0 HD2 PHE A 13 3.533 -0.237 -1.075 1.00 0.16 H new ATOM 0 HE1 PHE A 13 1.915 1.667 -5.305 1.00 0.22 H new ATOM 0 HE2 PHE A 13 1.454 -1.068 -2.071 1.00 0.20 H new ATOM 0 HZ PHE A 13 0.642 -0.117 -4.186 1.00 0.21 H new ATOM 229 N THR A 14 8.156 2.625 -2.227 1.00 0.15 N ATOM 230 CA THR A 14 9.299 3.228 -1.566 1.00 0.17 C ATOM 231 C THR A 14 8.858 4.300 -0.570 1.00 0.13 C ATOM 232 O THR A 14 9.684 4.913 0.109 1.00 0.24 O ATOM 233 CB THR A 14 10.259 3.846 -2.597 1.00 0.28 C ATOM 234 OG1 THR A 14 9.503 4.483 -3.634 1.00 0.85 O ATOM 235 CG2 THR A 14 11.174 2.790 -3.202 1.00 0.95 C ATOM 0 H THR A 14 7.792 3.165 -3.012 1.00 0.15 H new ATOM 0 HA THR A 14 9.818 2.439 -1.022 1.00 0.17 H new ATOM 0 HB THR A 14 10.882 4.581 -2.087 1.00 0.28 H new ATOM 0 HG1 THR A 14 10.115 4.878 -4.290 1.00 0.85 H new ATOM 0 HG21 THR A 14 11.840 3.258 -3.927 1.00 0.95 H new ATOM 0 HG22 THR A 14 11.765 2.325 -2.413 1.00 0.95 H new ATOM 0 HG23 THR A 14 10.573 2.030 -3.700 1.00 0.95 H new ATOM 243 N ARG A 15 7.550 4.524 -0.485 1.00 0.13 N ATOM 244 CA ARG A 15 7.006 5.511 0.439 1.00 0.18 C ATOM 245 C ARG A 15 5.788 4.946 1.162 1.00 0.14 C ATOM 246 O ARG A 15 4.944 4.273 0.558 1.00 0.13 O ATOM 247 CB ARG A 15 6.599 6.797 -0.293 1.00 0.31 C ATOM 248 CG ARG A 15 7.690 7.409 -1.153 1.00 0.38 C ATOM 249 CD ARG A 15 7.359 8.847 -1.528 1.00 0.91 C ATOM 250 NE ARG A 15 6.029 8.982 -2.127 1.00 1.61 N ATOM 251 CZ ARG A 15 5.330 10.120 -2.131 1.00 2.07 C ATOM 252 NH1 ARG A 15 5.850 11.229 -1.610 1.00 1.87 N1+ ATOM 253 NH2 ARG A 15 4.117 10.158 -2.667 1.00 3.12 N ATOM 0 H ARG A 15 6.850 4.036 -1.044 1.00 0.13 H new ATOM 0 HA ARG A 15 7.788 5.749 1.160 1.00 0.18 H new ATOM 0 HB2 ARG A 15 5.736 6.583 -0.923 1.00 0.31 H new ATOM 0 HB3 ARG A 15 6.280 7.534 0.445 1.00 0.31 H new ATOM 0 HG2 ARG A 15 8.638 7.380 -0.616 1.00 0.38 H new ATOM 0 HG3 ARG A 15 7.818 6.815 -2.058 1.00 0.38 H new ATOM 0 HD2 ARG A 15 7.418 9.473 -0.638 1.00 0.91 H new ATOM 0 HD3 ARG A 15 8.108 9.217 -2.228 1.00 0.91 H new ATOM 0 HE ARG A 15 5.613 8.160 -2.566 1.00 1.61 H new ATOM 0 HH11 ARG A 15 6.786 11.212 -1.205 1.00 1.87 H new ATOM 0 HH12 ARG A 15 5.312 12.096 -1.615 1.00 1.87 H new ATOM 0 HH21 ARG A 15 3.715 9.316 -3.078 1.00 3.12 H new ATOM 0 HH22 ARG A 15 3.587 11.029 -2.668 1.00 3.12 H new ATOM 267 N SER A 16 5.703 5.232 2.457 1.00 0.15 N ATOM 268 CA SER A 16 4.559 4.831 3.267 1.00 0.14 C ATOM 269 C SER A 16 3.293 5.503 2.750 1.00 0.12 C ATOM 270 O SER A 16 2.206 4.934 2.819 1.00 0.15 O ATOM 271 CB SER A 16 4.787 5.197 4.742 1.00 0.22 C ATOM 272 OG SER A 16 3.667 4.849 5.539 1.00 1.22 O ATOM 0 H SER A 16 6.420 5.744 2.971 1.00 0.15 H new ATOM 0 HA SER A 16 4.443 3.750 3.193 1.00 0.14 H new ATOM 0 HB2 SER A 16 5.674 4.683 5.113 1.00 0.22 H new ATOM 0 HB3 SER A 16 4.979 6.267 4.828 1.00 0.22 H new ATOM 0 HG SER A 16 3.841 5.092 6.472 1.00 1.22 H new ATOM 278 N ASP A 17 3.450 6.719 2.230 1.00 0.14 N ATOM 279 CA ASP A 17 2.342 7.455 1.636 1.00 0.19 C ATOM 280 C ASP A 17 1.730 6.658 0.498 1.00 0.16 C ATOM 281 O ASP A 17 0.510 6.540 0.390 1.00 0.18 O ATOM 282 CB ASP A 17 2.819 8.811 1.110 1.00 0.28 C ATOM 283 CG ASP A 17 3.459 9.664 2.183 1.00 1.40 C ATOM 284 OD1 ASP A 17 2.769 10.545 2.740 1.00 2.04 O ATOM 285 OD2 ASP A 17 4.654 9.459 2.477 1.00 2.15 O1- ATOM 0 H ASP A 17 4.341 7.216 2.210 1.00 0.14 H new ATOM 0 HA ASP A 17 1.589 7.617 2.407 1.00 0.19 H new ATOM 0 HB2 ASP A 17 3.535 8.651 0.304 1.00 0.28 H new ATOM 0 HB3 ASP A 17 1.972 9.348 0.682 1.00 0.28 H new ATOM 290 N GLU A 18 2.593 6.084 -0.329 1.00 0.15 N ATOM 291 CA GLU A 18 2.157 5.301 -1.471 1.00 0.16 C ATOM 292 C GLU A 18 1.411 4.062 -1.012 1.00 0.11 C ATOM 293 O GLU A 18 0.355 3.733 -1.545 1.00 0.13 O ATOM 294 CB GLU A 18 3.352 4.900 -2.330 1.00 0.25 C ATOM 295 CG GLU A 18 4.033 6.068 -3.015 1.00 0.40 C ATOM 296 CD GLU A 18 3.111 6.807 -3.958 1.00 1.31 C ATOM 297 OE1 GLU A 18 2.884 8.019 -3.758 1.00 2.28 O ATOM 298 OE2 GLU A 18 2.598 6.172 -4.898 1.00 1.61 O1- ATOM 0 H GLU A 18 3.606 6.148 -0.227 1.00 0.15 H new ATOM 0 HA GLU A 18 1.484 5.915 -2.069 1.00 0.16 H new ATOM 0 HB2 GLU A 18 4.080 4.383 -1.705 1.00 0.25 H new ATOM 0 HB3 GLU A 18 3.021 4.190 -3.087 1.00 0.25 H new ATOM 0 HG2 GLU A 18 4.405 6.760 -2.260 1.00 0.40 H new ATOM 0 HG3 GLU A 18 4.899 5.705 -3.569 1.00 0.40 H new ATOM 305 N LEU A 19 1.956 3.387 -0.005 1.00 0.11 N ATOM 306 CA LEU A 19 1.330 2.183 0.525 1.00 0.12 C ATOM 307 C LEU A 19 -0.025 2.506 1.149 1.00 0.12 C ATOM 308 O LEU A 19 -0.976 1.748 0.994 1.00 0.14 O ATOM 309 CB LEU A 19 2.238 1.500 1.551 1.00 0.14 C ATOM 310 CG LEU A 19 1.655 0.232 2.188 1.00 0.15 C ATOM 311 CD1 LEU A 19 1.347 -0.818 1.129 1.00 0.17 C ATOM 312 CD2 LEU A 19 2.612 -0.330 3.226 1.00 0.17 C ATOM 0 H LEU A 19 2.825 3.652 0.458 1.00 0.11 H new ATOM 0 HA LEU A 19 1.173 1.495 -0.306 1.00 0.12 H new ATOM 0 HB2 LEU A 19 3.181 1.245 1.067 1.00 0.14 H new ATOM 0 HB3 LEU A 19 2.468 2.213 2.342 1.00 0.14 H new ATOM 0 HG LEU A 19 0.722 0.501 2.682 1.00 0.15 H new ATOM 0 HD11 LEU A 19 0.935 -1.707 1.607 1.00 0.17 H new ATOM 0 HD12 LEU A 19 0.622 -0.418 0.420 1.00 0.17 H new ATOM 0 HD13 LEU A 19 2.263 -1.082 0.601 1.00 0.17 H new ATOM 0 HD21 LEU A 19 2.183 -1.229 3.668 1.00 0.17 H new ATOM 0 HD22 LEU A 19 3.561 -0.577 2.750 1.00 0.17 H new ATOM 0 HD23 LEU A 19 2.780 0.413 4.006 1.00 0.17 H new ATOM 324 N GLN A 20 -0.109 3.637 1.848 1.00 0.15 N ATOM 325 CA GLN A 20 -1.370 4.074 2.441 1.00 0.19 C ATOM 326 C GLN A 20 -2.412 4.325 1.354 1.00 0.15 C ATOM 327 O GLN A 20 -3.546 3.836 1.430 1.00 0.16 O ATOM 328 CB GLN A 20 -1.168 5.346 3.271 1.00 0.27 C ATOM 329 CG GLN A 20 -2.465 5.917 3.831 1.00 1.15 C ATOM 330 CD GLN A 20 -2.272 7.221 4.582 1.00 1.67 C ATOM 331 OE1 GLN A 20 -3.013 7.525 5.517 1.00 2.11 O ATOM 332 NE2 GLN A 20 -1.288 8.007 4.177 1.00 2.50 N ATOM 0 H GLN A 20 0.678 4.264 2.017 1.00 0.15 H new ATOM 0 HA GLN A 20 -1.727 3.281 3.098 1.00 0.19 H new ATOM 0 HB2 GLN A 20 -0.490 5.128 4.096 1.00 0.27 H new ATOM 0 HB3 GLN A 20 -0.685 6.102 2.652 1.00 0.27 H new ATOM 0 HG2 GLN A 20 -3.166 6.078 3.012 1.00 1.15 H new ATOM 0 HG3 GLN A 20 -2.918 5.184 4.499 1.00 1.15 H new ATOM 0 HE21 GLN A 20 -0.694 7.721 3.398 1.00 2.50 H new ATOM 0 HE22 GLN A 20 -1.123 8.899 4.643 1.00 2.50 H new ATOM 341 N ARG A 21 -2.012 5.079 0.337 1.00 0.15 N ATOM 342 CA ARG A 21 -2.892 5.380 -0.786 1.00 0.19 C ATOM 343 C ARG A 21 -3.339 4.090 -1.454 1.00 0.14 C ATOM 344 O ARG A 21 -4.518 3.902 -1.747 1.00 0.16 O ATOM 345 CB ARG A 21 -2.182 6.274 -1.804 1.00 0.28 C ATOM 346 CG ARG A 21 -1.808 7.646 -1.267 1.00 0.90 C ATOM 347 CD ARG A 21 -0.916 8.390 -2.245 1.00 0.92 C ATOM 348 NE ARG A 21 -0.485 9.685 -1.721 1.00 1.52 N ATOM 349 CZ ARG A 21 0.340 10.510 -2.364 1.00 1.91 C ATOM 350 NH1 ARG A 21 0.830 10.172 -3.552 1.00 1.87 N1+ ATOM 351 NH2 ARG A 21 0.678 11.670 -1.815 1.00 2.78 N ATOM 0 H ARG A 21 -1.083 5.494 0.267 1.00 0.15 H new ATOM 0 HA ARG A 21 -3.765 5.911 -0.408 1.00 0.19 H new ATOM 0 HB2 ARG A 21 -1.278 5.770 -2.146 1.00 0.28 H new ATOM 0 HB3 ARG A 21 -2.826 6.399 -2.674 1.00 0.28 H new ATOM 0 HG2 ARG A 21 -2.712 8.226 -1.080 1.00 0.90 H new ATOM 0 HG3 ARG A 21 -1.295 7.539 -0.311 1.00 0.90 H new ATOM 0 HD2 ARG A 21 -0.040 7.782 -2.471 1.00 0.92 H new ATOM 0 HD3 ARG A 21 -1.452 8.539 -3.182 1.00 0.92 H new ATOM 0 HE ARG A 21 -0.837 9.974 -0.808 1.00 1.52 H new ATOM 0 HH11 ARG A 21 0.575 9.279 -3.974 1.00 1.87 H new ATOM 0 HH12 ARG A 21 1.461 10.806 -4.042 1.00 1.87 H new ATOM 0 HH21 ARG A 21 0.306 11.929 -0.901 1.00 2.78 H new ATOM 0 HH22 ARG A 21 1.310 12.302 -2.307 1.00 2.78 H new ATOM 365 N HIS A 22 -2.387 3.194 -1.665 1.00 0.11 N ATOM 366 CA HIS A 22 -2.664 1.906 -2.267 1.00 0.09 C ATOM 367 C HIS A 22 -3.631 1.095 -1.404 1.00 0.11 C ATOM 368 O HIS A 22 -4.553 0.469 -1.920 1.00 0.15 O ATOM 369 CB HIS A 22 -1.357 1.139 -2.480 1.00 0.11 C ATOM 370 CG HIS A 22 -1.571 -0.275 -2.905 1.00 0.11 C ATOM 371 ND1 HIS A 22 -1.637 -0.697 -4.229 1.00 0.18 N ATOM 372 CD2 HIS A 22 -1.809 -1.367 -2.144 1.00 0.11 C ATOM 373 CE1 HIS A 22 -1.924 -2.010 -4.221 1.00 0.21 C ATOM 374 NE2 HIS A 22 -2.032 -2.427 -2.984 1.00 0.15 N ATOM 0 H HIS A 22 -1.407 3.341 -1.424 1.00 0.11 H new ATOM 0 HA HIS A 22 -3.139 2.070 -3.234 1.00 0.09 H new ATOM 0 HB2 HIS A 22 -0.760 1.652 -3.234 1.00 0.11 H new ATOM 0 HB3 HIS A 22 -0.781 1.151 -1.555 1.00 0.11 H new ATOM 0 HD1 HIS A 22 -1.494 -0.116 -5.055 1.00 0.18 H new ATOM 0 HD2 HIS A 22 -1.821 -1.399 -1.065 1.00 0.11 H new ATOM 0 HE1 HIS A 22 -2.047 -2.626 -5.099 1.00 0.21 H new ATOM 382 N LYS A 23 -3.415 1.109 -0.093 1.00 0.13 N ATOM 383 CA LYS A 23 -4.288 0.408 0.847 1.00 0.18 C ATOM 384 C LYS A 23 -5.739 0.828 0.667 1.00 0.17 C ATOM 385 O LYS A 23 -6.655 0.035 0.904 1.00 0.21 O ATOM 386 CB LYS A 23 -3.855 0.676 2.289 1.00 0.26 C ATOM 387 CG LYS A 23 -2.713 -0.204 2.780 1.00 0.57 C ATOM 388 CD LYS A 23 -3.204 -1.560 3.282 1.00 0.99 C ATOM 389 CE LYS A 23 -4.177 -1.411 4.446 1.00 1.50 C ATOM 390 NZ LYS A 23 -4.451 -2.705 5.128 1.00 1.93 N1+ ATOM 0 H LYS A 23 -2.638 1.601 0.347 1.00 0.13 H new ATOM 0 HA LYS A 23 -4.204 -0.659 0.639 1.00 0.18 H new ATOM 0 HB2 LYS A 23 -3.556 1.720 2.377 1.00 0.26 H new ATOM 0 HB3 LYS A 23 -4.714 0.534 2.945 1.00 0.26 H new ATOM 0 HG2 LYS A 23 -1.999 -0.355 1.970 1.00 0.57 H new ATOM 0 HG3 LYS A 23 -2.181 0.308 3.582 1.00 0.57 H new ATOM 0 HD2 LYS A 23 -3.691 -2.095 2.467 1.00 0.99 H new ATOM 0 HD3 LYS A 23 -2.351 -2.163 3.595 1.00 0.99 H new ATOM 0 HE2 LYS A 23 -3.770 -0.703 5.167 1.00 1.50 H new ATOM 0 HE3 LYS A 23 -5.114 -0.991 4.081 1.00 1.50 H new ATOM 0 HZ1 LYS A 23 -5.261 -2.594 5.771 1.00 1.93 H new ATOM 0 HZ2 LYS A 23 -4.670 -3.432 4.418 1.00 1.93 H new ATOM 0 HZ3 LYS A 23 -3.614 -2.995 5.673 1.00 1.93 H new ATOM 404 N ARG A 24 -5.945 2.068 0.232 1.00 0.17 N ATOM 405 CA ARG A 24 -7.292 2.583 0.007 1.00 0.23 C ATOM 406 C ARG A 24 -8.032 1.780 -1.059 1.00 0.22 C ATOM 407 O ARG A 24 -9.260 1.775 -1.092 1.00 0.33 O ATOM 408 CB ARG A 24 -7.254 4.055 -0.398 1.00 0.34 C ATOM 409 CG ARG A 24 -6.782 4.986 0.703 1.00 0.92 C ATOM 410 CD ARG A 24 -6.818 6.435 0.248 1.00 0.92 C ATOM 411 NE ARG A 24 -6.391 7.351 1.302 1.00 1.57 N ATOM 412 CZ ARG A 24 -6.266 8.664 1.140 1.00 1.89 C ATOM 413 NH1 ARG A 24 -6.511 9.216 -0.043 1.00 1.57 N1+ ATOM 414 NH2 ARG A 24 -5.894 9.427 2.158 1.00 2.84 N ATOM 0 H ARG A 24 -5.199 2.733 0.029 1.00 0.17 H new ATOM 0 HA ARG A 24 -7.831 2.484 0.949 1.00 0.23 H new ATOM 0 HB2 ARG A 24 -6.597 4.167 -1.261 1.00 0.34 H new ATOM 0 HB3 ARG A 24 -8.251 4.360 -0.715 1.00 0.34 H new ATOM 0 HG2 ARG A 24 -7.413 4.862 1.583 1.00 0.92 H new ATOM 0 HG3 ARG A 24 -5.767 4.720 0.998 1.00 0.92 H new ATOM 0 HD2 ARG A 24 -6.173 6.558 -0.622 1.00 0.92 H new ATOM 0 HD3 ARG A 24 -7.830 6.691 -0.067 1.00 0.92 H new ATOM 0 HE ARG A 24 -6.175 6.959 2.219 1.00 1.57 H new ATOM 0 HH11 ARG A 24 -6.796 8.632 -0.829 1.00 1.57 H new ATOM 0 HH12 ARG A 24 -6.414 10.224 -0.165 1.00 1.57 H new ATOM 0 HH21 ARG A 24 -5.703 9.006 3.067 1.00 2.84 H new ATOM 0 HH22 ARG A 24 -5.799 10.435 2.032 1.00 2.84 H new ATOM 428 N THR A 25 -7.290 1.096 -1.929 1.00 0.21 N ATOM 429 CA THR A 25 -7.908 0.293 -2.974 1.00 0.27 C ATOM 430 C THR A 25 -8.540 -0.959 -2.376 1.00 0.26 C ATOM 431 O THR A 25 -9.516 -1.491 -2.907 1.00 0.34 O ATOM 432 CB THR A 25 -6.903 -0.119 -4.075 1.00 0.37 C ATOM 433 OG1 THR A 25 -5.911 -1.010 -3.546 1.00 1.28 O ATOM 434 CG2 THR A 25 -6.218 1.101 -4.678 1.00 1.04 C ATOM 0 H THR A 25 -6.270 1.084 -1.929 1.00 0.21 H new ATOM 0 HA THR A 25 -8.674 0.915 -3.436 1.00 0.27 H new ATOM 0 HB THR A 25 -7.465 -0.629 -4.858 1.00 0.37 H new ATOM 0 HG1 THR A 25 -5.303 -0.512 -2.961 1.00 1.28 H new ATOM 0 HG21 THR A 25 -5.517 0.781 -5.449 1.00 1.04 H new ATOM 0 HG22 THR A 25 -6.967 1.758 -5.119 1.00 1.04 H new ATOM 0 HG23 THR A 25 -5.679 1.638 -3.898 1.00 1.04 H new ATOM 442 N HIS A 26 -7.983 -1.417 -1.258 1.00 0.22 N ATOM 443 CA HIS A 26 -8.499 -2.594 -0.573 1.00 0.25 C ATOM 444 C HIS A 26 -9.513 -2.192 0.493 1.00 0.32 C ATOM 445 O HIS A 26 -10.490 -2.896 0.737 1.00 0.40 O ATOM 446 CB HIS A 26 -7.370 -3.382 0.097 1.00 0.27 C ATOM 447 CG HIS A 26 -6.306 -3.881 -0.832 1.00 0.23 C ATOM 448 ND1 HIS A 26 -6.511 -4.844 -1.816 1.00 0.26 N ATOM 449 CD2 HIS A 26 -4.986 -3.563 -0.886 1.00 0.20 C ATOM 450 CE1 HIS A 26 -5.329 -5.075 -2.417 1.00 0.26 C ATOM 451 NE2 HIS A 26 -4.405 -4.323 -1.879 1.00 0.21 N ATOM 0 H HIS A 26 -7.174 -0.989 -0.808 1.00 0.22 H new ATOM 0 HA HIS A 26 -8.980 -3.222 -1.323 1.00 0.25 H new ATOM 0 HB2 HIS A 26 -6.904 -2.749 0.852 1.00 0.27 H new ATOM 0 HB3 HIS A 26 -7.803 -4.235 0.620 1.00 0.27 H new ATOM 0 HD1 HIS A 26 -7.398 -5.294 -2.041 1.00 0.26 H new ATOM 0 HD2 HIS A 26 -4.481 -2.842 -0.261 1.00 0.20 H new ATOM 0 HE1 HIS A 26 -5.168 -5.776 -3.223 1.00 0.26 H new