USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 279 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 NoAdj-H: A 28 HIS HE2 : A 28 HIS NE2 : A 36 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 36 ZNZN :(H bumps) USER MOD Set 1.1: A 6 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.107) USER MOD Set 1.2: A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0587 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 1.67 K(o=1.7,f=-0.006) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0232 USER MOD Single : A 18 SER OG : rot -170:sc= 0.232 USER MOD Single : A 22 SER OG : rot -130:sc= -0.18 USER MOD Single : A 24 HIS : no HD1:sc= -0.414 X(o=-0.41,f=-0.57) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl -152:sc= 0 (180deg=-1.03) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.002 -2.732 11.401 1.00 0.00 N ATOM 2 CA GLY A 1 8.647 -3.586 10.246 1.00 0.00 C ATOM 3 C GLY A 1 9.814 -3.780 9.302 1.00 0.00 C ATOM 4 O GLY A 1 10.290 -2.827 8.687 1.00 0.00 O ATOM 0 H1 GLY A 1 8.174 -2.626 12.021 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.779 -3.173 11.933 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.303 -1.796 11.061 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.306 -4.557 10.605 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.815 -3.136 9.705 1.00 0.00 H new ATOM 10 N SER A 2 10.305 -5.010 9.210 1.00 0.00 N ATOM 11 CA SER A 2 11.467 -5.314 8.381 1.00 0.00 C ATOM 12 C SER A 2 11.089 -5.493 6.910 1.00 0.00 C ATOM 13 O SER A 2 11.927 -5.869 6.086 1.00 0.00 O ATOM 14 CB SER A 2 12.151 -6.578 8.903 1.00 0.00 C ATOM 15 OG SER A 2 11.653 -6.933 10.183 1.00 0.00 O ATOM 0 H SER A 2 9.916 -5.815 9.700 1.00 0.00 H new ATOM 0 HA SER A 2 12.152 -4.469 8.441 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.988 -7.399 8.205 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.228 -6.417 8.959 1.00 0.00 H new ATOM 0 HG SER A 2 12.104 -7.745 10.496 1.00 0.00 H new ATOM 21 N THR A 3 9.835 -5.232 6.583 1.00 0.00 N ATOM 22 CA THR A 3 9.358 -5.377 5.217 1.00 0.00 C ATOM 23 C THR A 3 8.677 -4.097 4.739 1.00 0.00 C ATOM 24 O THR A 3 7.544 -3.801 5.127 1.00 0.00 O ATOM 25 CB THR A 3 8.384 -6.562 5.106 1.00 0.00 C ATOM 26 OG1 THR A 3 8.409 -7.325 6.326 1.00 0.00 O ATOM 27 CG2 THR A 3 8.757 -7.460 3.940 1.00 0.00 C ATOM 0 H THR A 3 9.127 -4.918 7.246 1.00 0.00 H new ATOM 0 HA THR A 3 10.221 -5.570 4.580 1.00 0.00 H new ATOM 0 HB THR A 3 7.381 -6.169 4.936 1.00 0.00 H new ATOM 0 HG1 THR A 3 7.786 -8.078 6.253 1.00 0.00 H new ATOM 0 HG21 THR A 3 8.054 -8.291 3.881 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.720 -6.887 3.013 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.765 -7.847 4.087 1.00 0.00 H new ATOM 35 N GLY A 4 9.386 -3.321 3.931 1.00 0.00 N ATOM 36 CA GLY A 4 8.845 -2.068 3.448 1.00 0.00 C ATOM 37 C GLY A 4 8.434 -2.135 1.992 1.00 0.00 C ATOM 38 O GLY A 4 7.784 -1.226 1.480 1.00 0.00 O ATOM 0 H GLY A 4 10.327 -3.538 3.602 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.982 -1.792 4.053 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.589 -1.282 3.576 1.00 0.00 H new ATOM 42 N ILE A 5 8.807 -3.217 1.326 1.00 0.00 N ATOM 43 CA ILE A 5 8.468 -3.406 -0.075 1.00 0.00 C ATOM 44 C ILE A 5 7.248 -4.312 -0.206 1.00 0.00 C ATOM 45 O ILE A 5 7.313 -5.509 0.074 1.00 0.00 O ATOM 46 CB ILE A 5 9.659 -4.003 -0.863 1.00 0.00 C ATOM 47 CG1 ILE A 5 10.800 -2.986 -0.952 1.00 0.00 C ATOM 48 CG2 ILE A 5 9.227 -4.436 -2.257 1.00 0.00 C ATOM 49 CD1 ILE A 5 11.980 -3.313 -0.061 1.00 0.00 C ATOM 0 H ILE A 5 9.346 -3.980 1.735 1.00 0.00 H new ATOM 0 HA ILE A 5 8.235 -2.429 -0.499 1.00 0.00 H new ATOM 0 HB ILE A 5 10.013 -4.884 -0.328 1.00 0.00 H new ATOM 0 HG12 ILE A 5 11.142 -2.927 -1.985 1.00 0.00 H new ATOM 0 HG13 ILE A 5 10.418 -2.001 -0.686 1.00 0.00 H new ATOM 0 HG21 ILE A 5 10.082 -4.852 -2.790 1.00 0.00 H new ATOM 0 HG22 ILE A 5 8.446 -5.192 -2.177 1.00 0.00 H new ATOM 0 HG23 ILE A 5 8.843 -3.574 -2.803 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.748 -2.548 -0.178 1.00 0.00 H new ATOM 0 HD12 ILE A 5 11.654 -3.343 0.979 1.00 0.00 H new ATOM 0 HD13 ILE A 5 12.389 -4.284 -0.341 1.00 0.00 H new ATOM 61 N LYS A 6 6.124 -3.721 -0.574 1.00 0.00 N ATOM 62 CA LYS A 6 4.872 -4.452 -0.705 1.00 0.00 C ATOM 63 C LYS A 6 4.265 -4.218 -2.080 1.00 0.00 C ATOM 64 O LYS A 6 4.483 -3.170 -2.692 1.00 0.00 O ATOM 65 CB LYS A 6 3.888 -4.011 0.382 1.00 0.00 C ATOM 66 CG LYS A 6 4.278 -4.461 1.785 1.00 0.00 C ATOM 67 CD LYS A 6 4.107 -5.964 1.956 1.00 0.00 C ATOM 68 CE LYS A 6 3.472 -6.307 3.295 1.00 0.00 C ATOM 69 NZ LYS A 6 3.444 -7.774 3.539 1.00 0.00 N ATOM 0 H LYS A 6 6.052 -2.727 -0.790 1.00 0.00 H new ATOM 0 HA LYS A 6 5.077 -5.516 -0.588 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.809 -2.924 0.368 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.900 -4.405 0.146 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.315 -4.187 1.981 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.666 -3.938 2.519 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.488 -6.354 1.148 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.078 -6.452 1.878 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.026 -5.817 4.095 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.455 -5.915 3.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.857 -7.976 4.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.043 -8.256 2.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.412 -8.117 3.705 1.00 0.00 H new ATOM 83 N PRO A 7 3.475 -5.180 -2.579 1.00 0.00 N ATOM 84 CA PRO A 7 2.814 -5.051 -3.876 1.00 0.00 C ATOM 85 C PRO A 7 1.631 -4.094 -3.794 1.00 0.00 C ATOM 86 O PRO A 7 1.298 -3.400 -4.752 1.00 0.00 O ATOM 87 CB PRO A 7 2.348 -6.475 -4.181 1.00 0.00 C ATOM 88 CG PRO A 7 2.165 -7.121 -2.847 1.00 0.00 C ATOM 89 CD PRO A 7 3.126 -6.446 -1.901 1.00 0.00 C ATOM 0 HA PRO A 7 3.468 -4.644 -4.647 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.417 -6.472 -4.748 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.084 -7.011 -4.780 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.138 -7.008 -2.500 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.366 -8.191 -2.905 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.666 -6.264 -0.930 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.009 -7.060 -1.725 1.00 0.00 H new ATOM 97 N PHE A 8 1.039 -4.028 -2.614 1.00 0.00 N ATOM 98 CA PHE A 8 -0.067 -3.124 -2.359 1.00 0.00 C ATOM 99 C PHE A 8 0.467 -1.862 -1.702 1.00 0.00 C ATOM 100 O PHE A 8 0.079 -1.508 -0.589 1.00 0.00 O ATOM 101 CB PHE A 8 -1.112 -3.783 -1.455 1.00 0.00 C ATOM 102 CG PHE A 8 -1.781 -5.005 -2.035 1.00 0.00 C ATOM 103 CD1 PHE A 8 -1.245 -5.677 -3.123 1.00 0.00 C ATOM 104 CD2 PHE A 8 -2.946 -5.484 -1.469 1.00 0.00 C ATOM 105 CE1 PHE A 8 -1.858 -6.802 -3.633 1.00 0.00 C ATOM 106 CE2 PHE A 8 -3.566 -6.610 -1.975 1.00 0.00 C ATOM 107 CZ PHE A 8 -3.023 -7.271 -3.057 1.00 0.00 C ATOM 0 H PHE A 8 1.310 -4.596 -1.811 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.548 -2.875 -3.305 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.634 -4.061 -0.516 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.879 -3.047 -1.216 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.335 -5.314 -3.577 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.377 -4.973 -0.621 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.428 -7.315 -4.481 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.477 -6.973 -1.523 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.507 -8.152 -3.453 1.00 0.00 H new ATOM 117 N GLN A 9 1.448 -1.259 -2.347 1.00 0.00 N ATOM 118 CA GLN A 9 2.118 -0.090 -1.807 1.00 0.00 C ATOM 119 C GLN A 9 1.282 1.163 -2.057 1.00 0.00 C ATOM 120 O GLN A 9 0.696 1.332 -3.130 1.00 0.00 O ATOM 121 CB GLN A 9 3.522 0.034 -2.426 1.00 0.00 C ATOM 122 CG GLN A 9 3.903 1.437 -2.871 1.00 0.00 C ATOM 123 CD GLN A 9 5.152 1.949 -2.180 1.00 0.00 C ATOM 124 OE1 GLN A 9 6.251 1.430 -2.386 1.00 0.00 O ATOM 125 NE2 GLN A 9 4.992 2.967 -1.350 1.00 0.00 N ATOM 0 H GLN A 9 1.801 -1.563 -3.254 1.00 0.00 H new ATOM 0 HA GLN A 9 2.230 -0.200 -0.728 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.256 -0.313 -1.699 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.585 -0.634 -3.285 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.061 1.442 -3.949 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.075 2.116 -2.667 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.065 3.368 -1.207 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.796 3.351 -0.853 1.00 0.00 H new ATOM 134 N CYS A 10 1.266 2.053 -1.079 1.00 0.00 N ATOM 135 CA CYS A 10 0.584 3.321 -1.218 1.00 0.00 C ATOM 136 C CYS A 10 1.479 4.290 -1.983 1.00 0.00 C ATOM 137 O CYS A 10 2.634 4.513 -1.607 1.00 0.00 O ATOM 138 CB CYS A 10 0.218 3.898 0.157 1.00 0.00 C ATOM 139 SG CYS A 10 -0.161 5.677 0.118 1.00 0.00 S ATOM 0 H CYS A 10 1.721 1.916 -0.177 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.343 3.169 -1.772 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.644 3.359 0.551 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.044 3.725 0.847 1.00 0.00 H new ATOM 144 N THR A 11 0.984 4.783 -3.103 1.00 0.00 N ATOM 145 CA THR A 11 1.775 5.643 -3.965 1.00 0.00 C ATOM 146 C THR A 11 1.621 7.118 -3.597 1.00 0.00 C ATOM 147 O THR A 11 1.871 7.997 -4.421 1.00 0.00 O ATOM 148 CB THR A 11 1.388 5.437 -5.440 1.00 0.00 C ATOM 149 OG1 THR A 11 0.586 4.252 -5.572 1.00 0.00 O ATOM 150 CG2 THR A 11 2.628 5.318 -6.313 1.00 0.00 C ATOM 0 H THR A 11 0.037 4.603 -3.438 1.00 0.00 H new ATOM 0 HA THR A 11 2.819 5.365 -3.821 1.00 0.00 H new ATOM 0 HB THR A 11 0.815 6.304 -5.770 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.341 4.126 -6.512 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.329 5.173 -7.351 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.220 6.229 -6.230 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.224 4.466 -5.984 1.00 0.00 H new ATOM 158 N TRP A 12 1.283 7.392 -2.340 1.00 0.00 N ATOM 159 CA TRP A 12 1.190 8.768 -1.871 1.00 0.00 C ATOM 160 C TRP A 12 2.592 9.330 -1.624 1.00 0.00 C ATOM 161 O TRP A 12 3.458 8.633 -1.097 1.00 0.00 O ATOM 162 CB TRP A 12 0.338 8.843 -0.603 1.00 0.00 C ATOM 163 CG TRP A 12 -0.563 10.037 -0.555 1.00 0.00 C ATOM 164 CD1 TRP A 12 -0.359 11.184 0.150 1.00 0.00 C ATOM 165 CD2 TRP A 12 -1.814 10.198 -1.236 1.00 0.00 C ATOM 166 NE1 TRP A 12 -1.400 12.056 -0.053 1.00 0.00 N ATOM 167 CE2 TRP A 12 -2.307 11.473 -0.900 1.00 0.00 C ATOM 168 CE3 TRP A 12 -2.564 9.390 -2.098 1.00 0.00 C ATOM 169 CZ2 TRP A 12 -3.515 11.959 -1.397 1.00 0.00 C ATOM 170 CZ3 TRP A 12 -3.763 9.873 -2.587 1.00 0.00 C ATOM 171 CH2 TRP A 12 -4.227 11.147 -2.236 1.00 0.00 C ATOM 0 H TRP A 12 1.071 6.686 -1.635 1.00 0.00 H new ATOM 0 HA TRP A 12 0.705 9.373 -2.637 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.267 7.939 -0.528 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.996 8.860 0.266 1.00 0.00 H new ATOM 0 HD1 TRP A 12 0.498 11.380 0.778 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.485 12.985 0.359 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.212 8.407 -2.376 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.876 12.941 -1.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.352 9.258 -3.251 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.167 11.496 -2.637 1.00 0.00 H new ATOM 182 N PRO A 13 2.875 10.534 -2.149 1.00 0.00 N ATOM 183 CA PRO A 13 4.227 11.120 -2.133 1.00 0.00 C ATOM 184 C PRO A 13 4.816 11.280 -0.731 1.00 0.00 C ATOM 185 O PRO A 13 5.952 10.873 -0.481 1.00 0.00 O ATOM 186 CB PRO A 13 4.029 12.488 -2.787 1.00 0.00 C ATOM 187 CG PRO A 13 2.840 12.315 -3.665 1.00 0.00 C ATOM 188 CD PRO A 13 1.940 11.344 -2.953 1.00 0.00 C ATOM 0 HA PRO A 13 4.938 10.473 -2.647 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.861 13.264 -2.040 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.907 12.784 -3.362 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.335 13.267 -3.830 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.130 11.933 -4.644 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.212 11.858 -2.325 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.378 10.729 -3.655 1.00 0.00 H new ATOM 196 N ASP A 14 4.089 11.952 0.151 1.00 0.00 N ATOM 197 CA ASP A 14 4.593 12.235 1.497 1.00 0.00 C ATOM 198 C ASP A 14 4.357 11.054 2.433 1.00 0.00 C ATOM 199 O ASP A 14 4.933 10.982 3.521 1.00 0.00 O ATOM 200 CB ASP A 14 3.929 13.497 2.062 1.00 0.00 C ATOM 201 CG ASP A 14 2.614 13.216 2.773 1.00 0.00 C ATOM 202 OD1 ASP A 14 1.599 12.966 2.087 1.00 0.00 O ATOM 203 OD2 ASP A 14 2.584 13.256 4.021 1.00 0.00 O ATOM 0 H ASP A 14 3.153 12.312 -0.035 1.00 0.00 H new ATOM 0 HA ASP A 14 5.668 12.402 1.424 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.615 13.980 2.758 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.752 14.201 1.249 1.00 0.00 H new ATOM 208 N CYS A 15 3.500 10.141 2.007 1.00 0.00 N ATOM 209 CA CYS A 15 3.145 8.985 2.805 1.00 0.00 C ATOM 210 C CYS A 15 4.043 7.796 2.471 1.00 0.00 C ATOM 211 O CYS A 15 4.926 7.437 3.256 1.00 0.00 O ATOM 212 CB CYS A 15 1.674 8.654 2.556 1.00 0.00 C ATOM 213 SG CYS A 15 1.067 7.164 3.395 1.00 0.00 S ATOM 0 H CYS A 15 3.033 10.182 1.101 1.00 0.00 H new ATOM 0 HA CYS A 15 3.292 9.209 3.862 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.068 9.503 2.873 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.521 8.536 1.483 1.00 0.00 H new ATOM 218 N ASP A 16 3.802 7.192 1.309 1.00 0.00 N ATOM 219 CA ASP A 16 4.567 6.037 0.838 1.00 0.00 C ATOM 220 C ASP A 16 4.423 4.869 1.800 1.00 0.00 C ATOM 221 O ASP A 16 5.388 4.437 2.438 1.00 0.00 O ATOM 222 CB ASP A 16 6.041 6.382 0.637 1.00 0.00 C ATOM 223 CG ASP A 16 6.699 5.513 -0.417 1.00 0.00 C ATOM 224 OD1 ASP A 16 7.057 4.355 -0.110 1.00 0.00 O ATOM 225 OD2 ASP A 16 6.855 5.978 -1.567 1.00 0.00 O ATOM 0 H ASP A 16 3.069 7.490 0.665 1.00 0.00 H new ATOM 0 HA ASP A 16 4.158 5.747 -0.130 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.130 7.429 0.348 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.571 6.266 1.582 1.00 0.00 H new ATOM 230 N ARG A 17 3.205 4.372 1.903 1.00 0.00 N ATOM 231 CA ARG A 17 2.906 3.241 2.763 1.00 0.00 C ATOM 232 C ARG A 17 2.933 1.962 1.940 1.00 0.00 C ATOM 233 O ARG A 17 3.173 2.006 0.738 1.00 0.00 O ATOM 234 CB ARG A 17 1.536 3.444 3.419 1.00 0.00 C ATOM 235 CG ARG A 17 1.609 3.818 4.884 1.00 0.00 C ATOM 236 CD ARG A 17 2.633 4.910 5.134 1.00 0.00 C ATOM 237 NE ARG A 17 3.338 4.691 6.389 1.00 0.00 N ATOM 238 CZ ARG A 17 4.573 5.128 6.642 1.00 0.00 C ATOM 239 NH1 ARG A 17 5.234 5.841 5.733 1.00 0.00 N ATOM 240 NH2 ARG A 17 5.144 4.862 7.809 1.00 0.00 N ATOM 0 H ARG A 17 2.399 4.738 1.396 1.00 0.00 H new ATOM 0 HA ARG A 17 3.655 3.162 3.551 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.998 4.224 2.881 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.955 2.527 3.316 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.629 4.154 5.223 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.866 2.937 5.472 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.348 4.937 4.312 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.136 5.880 5.157 1.00 0.00 H new ATOM 0 HE ARG A 17 2.857 4.170 7.122 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.797 6.056 4.837 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.178 6.172 5.932 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.639 4.323 8.513 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.088 5.196 8.003 1.00 0.00 H new ATOM 254 N SER A 18 2.762 0.822 2.583 1.00 0.00 N ATOM 255 CA SER A 18 2.826 -0.450 1.881 1.00 0.00 C ATOM 256 C SER A 18 1.995 -1.501 2.604 1.00 0.00 C ATOM 257 O SER A 18 2.094 -1.645 3.821 1.00 0.00 O ATOM 258 CB SER A 18 4.281 -0.907 1.766 1.00 0.00 C ATOM 259 OG SER A 18 5.129 -0.122 2.588 1.00 0.00 O ATOM 0 H SER A 18 2.579 0.748 3.584 1.00 0.00 H new ATOM 0 HA SER A 18 2.416 -0.320 0.880 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.360 -1.956 2.053 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.607 -0.835 0.728 1.00 0.00 H new ATOM 0 HG SER A 18 6.065 -0.331 2.386 1.00 0.00 H new ATOM 265 N PHE A 19 1.095 -2.147 1.873 1.00 0.00 N ATOM 266 CA PHE A 19 0.173 -3.099 2.472 1.00 0.00 C ATOM 267 C PHE A 19 0.260 -4.453 1.785 1.00 0.00 C ATOM 268 O PHE A 19 0.823 -4.579 0.696 1.00 0.00 O ATOM 269 CB PHE A 19 -1.269 -2.592 2.357 1.00 0.00 C ATOM 270 CG PHE A 19 -1.566 -1.362 3.167 1.00 0.00 C ATOM 271 CD1 PHE A 19 -1.049 -0.129 2.798 1.00 0.00 C ATOM 272 CD2 PHE A 19 -2.361 -1.440 4.298 1.00 0.00 C ATOM 273 CE1 PHE A 19 -1.314 1.000 3.543 1.00 0.00 C ATOM 274 CE2 PHE A 19 -2.630 -0.313 5.047 1.00 0.00 C ATOM 275 CZ PHE A 19 -2.100 0.908 4.671 1.00 0.00 C ATOM 0 H PHE A 19 0.985 -2.028 0.866 1.00 0.00 H new ATOM 0 HA PHE A 19 0.452 -3.205 3.520 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.484 -2.382 1.309 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.946 -3.388 2.668 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.431 -0.053 1.916 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.774 -2.392 4.597 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.907 1.954 3.243 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.254 -0.384 5.926 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.302 1.789 5.262 1.00 0.00 H new ATOM 285 N SER A 20 -0.433 -5.420 2.358 1.00 0.00 N ATOM 286 CA SER A 20 -0.613 -6.719 1.730 1.00 0.00 C ATOM 287 C SER A 20 -2.108 -6.996 1.580 1.00 0.00 C ATOM 288 O SER A 20 -2.528 -7.888 0.839 1.00 0.00 O ATOM 289 CB SER A 20 0.047 -7.812 2.568 1.00 0.00 C ATOM 290 OG SER A 20 0.336 -7.346 3.877 1.00 0.00 O ATOM 0 H SER A 20 -0.886 -5.329 3.268 1.00 0.00 H new ATOM 0 HA SER A 20 -0.142 -6.715 0.747 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.611 -8.679 2.624 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.967 -8.141 2.084 1.00 0.00 H new ATOM 0 HG SER A 20 0.756 -8.064 4.395 1.00 0.00 H new ATOM 296 N ARG A 21 -2.903 -6.194 2.281 1.00 0.00 N ATOM 297 CA ARG A 21 -4.354 -6.307 2.250 1.00 0.00 C ATOM 298 C ARG A 21 -4.960 -5.242 1.348 1.00 0.00 C ATOM 299 O ARG A 21 -4.642 -4.054 1.464 1.00 0.00 O ATOM 300 CB ARG A 21 -4.923 -6.183 3.665 1.00 0.00 C ATOM 301 CG ARG A 21 -4.049 -6.824 4.727 1.00 0.00 C ATOM 302 CD ARG A 21 -3.913 -5.935 5.956 1.00 0.00 C ATOM 303 NE ARG A 21 -2.651 -5.187 5.975 1.00 0.00 N ATOM 304 CZ ARG A 21 -1.462 -5.726 6.258 1.00 0.00 C ATOM 305 NH1 ARG A 21 -1.371 -6.997 6.621 1.00 0.00 N ATOM 306 NH2 ARG A 21 -0.366 -4.982 6.227 1.00 0.00 N ATOM 0 H ARG A 21 -2.558 -5.448 2.886 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.612 -7.286 1.847 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.056 -5.128 3.903 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.911 -6.643 3.692 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.475 -7.784 5.018 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.061 -7.026 4.313 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.747 -5.234 5.987 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.980 -6.550 6.854 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.684 -4.191 5.758 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.212 -7.570 6.686 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.460 -7.402 6.836 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.428 -3.993 5.986 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.539 -5.399 6.444 1.00 0.00 H new ATOM 320 N SER A 22 -5.819 -5.680 0.451 1.00 0.00 N ATOM 321 CA SER A 22 -6.444 -4.804 -0.528 1.00 0.00 C ATOM 322 C SER A 22 -7.589 -3.998 0.083 1.00 0.00 C ATOM 323 O SER A 22 -7.893 -2.898 -0.370 1.00 0.00 O ATOM 324 CB SER A 22 -6.962 -5.649 -1.692 1.00 0.00 C ATOM 325 OG SER A 22 -6.669 -7.025 -1.486 1.00 0.00 O ATOM 0 H SER A 22 -6.107 -6.656 0.377 1.00 0.00 H new ATOM 0 HA SER A 22 -5.697 -4.093 -0.881 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.039 -5.513 -1.795 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.507 -5.311 -2.623 1.00 0.00 H new ATOM 0 HG SER A 22 -6.246 -7.393 -2.290 1.00 0.00 H new ATOM 331 N ASP A 23 -8.202 -4.528 1.131 1.00 0.00 N ATOM 332 CA ASP A 23 -9.321 -3.846 1.779 1.00 0.00 C ATOM 333 C ASP A 23 -8.806 -2.871 2.817 1.00 0.00 C ATOM 334 O ASP A 23 -9.547 -2.066 3.368 1.00 0.00 O ATOM 335 CB ASP A 23 -10.257 -4.859 2.438 1.00 0.00 C ATOM 336 CG ASP A 23 -11.687 -4.365 2.532 1.00 0.00 C ATOM 337 OD1 ASP A 23 -12.463 -4.602 1.582 1.00 0.00 O ATOM 338 OD2 ASP A 23 -12.047 -3.751 3.558 1.00 0.00 O ATOM 0 H ASP A 23 -7.948 -5.422 1.551 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.878 -3.298 1.019 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.236 -5.789 1.870 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.890 -5.088 3.439 1.00 0.00 H new ATOM 343 N HIS A 24 -7.514 -2.946 3.057 1.00 0.00 N ATOM 344 CA HIS A 24 -6.941 -2.075 4.070 1.00 0.00 C ATOM 345 C HIS A 24 -6.251 -0.882 3.445 1.00 0.00 C ATOM 346 O HIS A 24 -6.426 0.249 3.887 1.00 0.00 O ATOM 347 CB HIS A 24 -6.003 -2.837 4.995 1.00 0.00 C ATOM 348 CG HIS A 24 -6.595 -3.015 6.359 1.00 0.00 C ATOM 349 ND1 HIS A 24 -5.851 -3.275 7.487 1.00 0.00 N ATOM 350 CD2 HIS A 24 -7.884 -2.943 6.770 1.00 0.00 C ATOM 351 CE1 HIS A 24 -6.656 -3.360 8.529 1.00 0.00 C ATOM 352 NE2 HIS A 24 -7.895 -3.160 8.123 1.00 0.00 N ATOM 0 H HIS A 24 -6.860 -3.573 2.588 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.763 -1.697 4.678 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.781 -3.813 4.564 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.057 -2.302 5.076 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.744 -2.750 6.146 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.351 -3.560 9.546 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.724 -3.166 8.718 1.00 0.00 H new ATOM 361 N LEU A 25 -5.553 -1.121 2.357 1.00 0.00 N ATOM 362 CA LEU A 25 -4.906 -0.053 1.624 1.00 0.00 C ATOM 363 C LEU A 25 -5.914 0.706 0.763 1.00 0.00 C ATOM 364 O LEU A 25 -5.740 1.896 0.524 1.00 0.00 O ATOM 365 CB LEU A 25 -3.814 -0.648 0.735 1.00 0.00 C ATOM 366 CG LEU A 25 -3.502 0.130 -0.542 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.300 1.030 -0.323 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.265 -0.827 -1.699 1.00 0.00 C ATOM 0 H LEU A 25 -5.418 -2.050 1.958 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.469 0.648 2.335 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.899 -0.730 1.321 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.108 -1.661 0.459 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.357 0.757 -0.794 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.086 1.580 -1.239 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.514 1.734 0.481 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.435 0.423 -0.054 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.044 -0.258 -2.602 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.423 -1.479 -1.465 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.158 -1.431 -1.860 1.00 0.00 H new ATOM 380 N ALA A 26 -7.071 0.099 0.520 1.00 0.00 N ATOM 381 CA ALA A 26 -8.171 0.816 -0.117 1.00 0.00 C ATOM 382 C ALA A 26 -8.825 1.769 0.878 1.00 0.00 C ATOM 383 O ALA A 26 -9.152 2.904 0.539 1.00 0.00 O ATOM 384 CB ALA A 26 -9.200 -0.156 -0.669 1.00 0.00 C ATOM 0 H ALA A 26 -7.271 -0.874 0.751 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.768 1.395 -0.948 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.011 0.401 -1.139 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.729 -0.804 -1.408 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.600 -0.763 0.143 1.00 0.00 H new ATOM 390 N LEU A 27 -8.904 1.337 2.134 1.00 0.00 N ATOM 391 CA LEU A 27 -9.416 2.184 3.208 1.00 0.00 C ATOM 392 C LEU A 27 -8.444 3.322 3.456 1.00 0.00 C ATOM 393 O LEU A 27 -8.816 4.495 3.485 1.00 0.00 O ATOM 394 CB LEU A 27 -9.589 1.381 4.505 1.00 0.00 C ATOM 395 CG LEU A 27 -10.796 0.445 4.555 1.00 0.00 C ATOM 396 CD1 LEU A 27 -10.916 -0.187 5.935 1.00 0.00 C ATOM 397 CD2 LEU A 27 -12.071 1.188 4.198 1.00 0.00 C ATOM 0 H LEU A 27 -8.620 0.404 2.433 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.388 2.574 2.906 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -8.688 0.789 4.666 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -9.663 2.082 5.336 1.00 0.00 H new ATOM 0 HG LEU A 27 -10.648 -0.346 3.820 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -11.780 -0.851 5.957 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.013 -0.758 6.154 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.041 0.595 6.684 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -12.916 0.501 4.240 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -12.228 2.001 4.906 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -11.985 1.595 3.191 1.00 0.00 H new ATOM 409 N HIS A 28 -7.186 2.943 3.589 1.00 0.00 N ATOM 410 CA HIS A 28 -6.104 3.879 3.826 1.00 0.00 C ATOM 411 C HIS A 28 -6.037 4.941 2.727 1.00 0.00 C ATOM 412 O HIS A 28 -5.803 6.118 2.999 1.00 0.00 O ATOM 413 CB HIS A 28 -4.791 3.096 3.912 1.00 0.00 C ATOM 414 CG HIS A 28 -3.553 3.932 3.872 1.00 0.00 C ATOM 415 ND1 HIS A 28 -2.958 4.475 4.982 1.00 0.00 N ATOM 416 CD2 HIS A 28 -2.789 4.303 2.817 1.00 0.00 C ATOM 417 CE1 HIS A 28 -1.877 5.147 4.570 1.00 0.00 C ATOM 418 NE2 HIS A 28 -1.726 5.079 3.259 1.00 0.00 N ATOM 0 H HIS A 28 -6.885 1.970 3.535 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.280 4.405 4.764 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.791 2.517 4.836 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.756 2.383 3.089 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.281 4.383 5.945 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.978 4.036 1.788 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.208 5.681 5.229 1.00 0.00 H new ATOM 426 N ARG A 29 -6.181 4.507 1.484 1.00 0.00 N ATOM 427 CA ARG A 29 -6.041 5.401 0.346 1.00 0.00 C ATOM 428 C ARG A 29 -7.297 6.241 0.126 1.00 0.00 C ATOM 429 O ARG A 29 -7.214 7.370 -0.358 1.00 0.00 O ATOM 430 CB ARG A 29 -5.698 4.595 -0.904 1.00 0.00 C ATOM 431 CG ARG A 29 -4.222 4.234 -0.986 1.00 0.00 C ATOM 432 CD ARG A 29 -3.746 4.129 -2.422 1.00 0.00 C ATOM 433 NE ARG A 29 -2.955 5.294 -2.831 1.00 0.00 N ATOM 434 CZ ARG A 29 -2.550 5.513 -4.086 1.00 0.00 C ATOM 435 NH1 ARG A 29 -2.831 4.630 -5.041 1.00 0.00 N ATOM 436 NH2 ARG A 29 -1.853 6.607 -4.383 1.00 0.00 N ATOM 0 H ARG A 29 -6.395 3.540 1.238 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.228 6.095 0.557 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.292 3.681 -0.916 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.977 5.168 -1.788 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.634 4.988 -0.463 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.051 3.286 -0.476 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.147 3.226 -2.539 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.608 4.027 -3.082 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.699 5.976 -2.117 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.356 3.785 -4.816 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.521 4.798 -5.998 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.626 7.281 -3.652 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.545 6.771 -5.342 1.00 0.00 H new ATOM 450 N LYS A 30 -8.443 5.745 0.580 1.00 0.00 N ATOM 451 CA LYS A 30 -9.675 6.519 0.502 1.00 0.00 C ATOM 452 C LYS A 30 -9.673 7.599 1.581 1.00 0.00 C ATOM 453 O LYS A 30 -10.221 8.686 1.397 1.00 0.00 O ATOM 454 CB LYS A 30 -10.898 5.598 0.622 1.00 0.00 C ATOM 455 CG LYS A 30 -11.763 5.844 1.847 1.00 0.00 C ATOM 456 CD LYS A 30 -11.904 4.577 2.663 1.00 0.00 C ATOM 457 CE LYS A 30 -12.606 4.832 3.985 1.00 0.00 C ATOM 458 NZ LYS A 30 -14.043 4.453 3.933 1.00 0.00 N ATOM 0 H LYS A 30 -8.544 4.821 1.001 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.733 7.010 -0.470 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.513 5.717 -0.270 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.556 4.563 0.638 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.321 6.630 2.459 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -12.748 6.196 1.539 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -12.464 3.837 2.091 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.917 4.154 2.851 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.110 4.267 4.774 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.518 5.887 4.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.486 4.643 4.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -14.523 5.010 3.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -14.127 3.441 3.710 1.00 0.00 H new ATOM 472 N ARG A 31 -8.947 7.329 2.654 1.00 0.00 N ATOM 473 CA ARG A 31 -8.765 8.296 3.726 1.00 0.00 C ATOM 474 C ARG A 31 -7.845 9.428 3.277 1.00 0.00 C ATOM 475 O ARG A 31 -7.849 10.515 3.854 1.00 0.00 O ATOM 476 CB ARG A 31 -8.180 7.605 4.958 1.00 0.00 C ATOM 477 CG ARG A 31 -9.227 7.210 5.981 1.00 0.00 C ATOM 478 CD ARG A 31 -9.397 8.289 7.032 1.00 0.00 C ATOM 479 NE ARG A 31 -9.883 7.754 8.299 1.00 0.00 N ATOM 480 CZ ARG A 31 -10.277 8.509 9.321 1.00 0.00 C ATOM 481 NH1 ARG A 31 -10.290 9.832 9.209 1.00 0.00 N ATOM 482 NH2 ARG A 31 -10.674 7.947 10.453 1.00 0.00 N ATOM 0 H ARG A 31 -8.470 6.440 2.807 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.737 8.719 3.980 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.637 6.714 4.642 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.456 8.270 5.429 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.179 7.031 5.481 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.938 6.274 6.459 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.442 8.790 7.194 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.095 9.043 6.667 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.923 6.741 8.408 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.997 10.273 8.337 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.593 10.407 9.995 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.678 6.931 10.544 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -10.975 8.530 11.234 1.00 0.00 H new ATOM 496 N HIS A 32 -7.075 9.165 2.230 1.00 0.00 N ATOM 497 CA HIS A 32 -6.167 10.148 1.671 1.00 0.00 C ATOM 498 C HIS A 32 -6.942 11.192 0.880 1.00 0.00 C ATOM 499 O HIS A 32 -6.727 12.393 1.034 1.00 0.00 O ATOM 500 CB HIS A 32 -5.172 9.453 0.749 1.00 0.00 C ATOM 501 CG HIS A 32 -3.911 8.992 1.410 1.00 0.00 C ATOM 502 ND1 HIS A 32 -3.140 9.761 2.255 1.00 0.00 N ATOM 503 CD2 HIS A 32 -3.271 7.805 1.300 1.00 0.00 C ATOM 504 CE1 HIS A 32 -2.075 9.025 2.617 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.117 7.829 2.064 1.00 0.00 N ATOM 0 H HIS A 32 -7.064 8.266 1.748 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.636 10.641 2.485 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.662 8.592 0.294 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.912 10.136 -0.060 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -3.341 10.716 2.552 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.609 6.968 0.707 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.289 9.368 3.274 1.00 0.00 H new ATOM 513 N MET A 33 -7.839 10.719 0.020 1.00 0.00 N ATOM 514 CA MET A 33 -8.630 11.604 -0.826 1.00 0.00 C ATOM 515 C MET A 33 -9.681 12.344 -0.008 1.00 0.00 C ATOM 516 O MET A 33 -10.229 13.350 -0.450 1.00 0.00 O ATOM 517 CB MET A 33 -9.301 10.821 -1.956 1.00 0.00 C ATOM 518 CG MET A 33 -10.323 9.818 -1.465 1.00 0.00 C ATOM 519 SD MET A 33 -11.015 8.806 -2.788 1.00 0.00 S ATOM 520 CE MET A 33 -12.388 8.036 -1.928 1.00 0.00 C ATOM 0 H MET A 33 -8.036 9.726 -0.109 1.00 0.00 H new ATOM 0 HA MET A 33 -7.952 12.337 -1.264 1.00 0.00 H new ATOM 0 HB2 MET A 33 -9.787 11.521 -2.635 1.00 0.00 H new ATOM 0 HB3 MET A 33 -8.536 10.298 -2.530 1.00 0.00 H new ATOM 0 HG2 MET A 33 -9.858 9.168 -0.724 1.00 0.00 H new ATOM 0 HG3 MET A 33 -11.131 10.349 -0.961 1.00 0.00 H new ATOM 0 HE1 MET A 33 -12.605 7.069 -2.381 1.00 0.00 H new ATOM 0 HE2 MET A 33 -12.127 7.895 -0.879 1.00 0.00 H new ATOM 0 HE3 MET A 33 -13.267 8.676 -2.000 1.00 0.00 H new ATOM 530 N LEU A 34 -9.944 11.852 1.195 1.00 0.00 N ATOM 531 CA LEU A 34 -10.909 12.479 2.080 1.00 0.00 C ATOM 532 C LEU A 34 -10.261 12.825 3.414 1.00 0.00 C ATOM 533 O LEU A 34 -10.508 12.175 4.431 1.00 0.00 O ATOM 534 CB LEU A 34 -12.115 11.560 2.291 1.00 0.00 C ATOM 535 CG LEU A 34 -13.394 12.000 1.577 1.00 0.00 C ATOM 536 CD1 LEU A 34 -14.021 10.830 0.835 1.00 0.00 C ATOM 537 CD2 LEU A 34 -14.381 12.592 2.572 1.00 0.00 C ATOM 0 H LEU A 34 -9.500 11.018 1.579 1.00 0.00 H new ATOM 0 HA LEU A 34 -11.256 13.402 1.616 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -11.853 10.558 1.951 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -12.318 11.491 3.360 1.00 0.00 H new ATOM 0 HG LEU A 34 -13.135 12.769 0.849 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -14.930 11.162 0.333 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.317 10.449 0.095 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -14.266 10.039 1.544 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -15.286 12.900 2.048 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -14.634 11.843 3.323 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -13.932 13.457 3.059 1.00 0.00 H new ATOM 549 N VAL A 35 -9.420 13.844 3.400 1.00 0.00 N ATOM 550 CA VAL A 35 -8.738 14.286 4.606 1.00 0.00 C ATOM 551 C VAL A 35 -9.472 15.458 5.236 1.00 0.00 C ATOM 552 O VAL A 35 -10.379 16.013 4.578 1.00 0.00 O ATOM 553 CB VAL A 35 -7.279 14.703 4.328 1.00 0.00 C ATOM 554 CG1 VAL A 35 -6.349 13.516 4.497 1.00 0.00 C ATOM 555 CG2 VAL A 35 -7.134 15.309 2.938 1.00 0.00 C ATOM 556 OXT VAL A 35 -9.139 15.824 6.381 1.00 0.00 O ATOM 0 H VAL A 35 -9.192 14.383 2.565 1.00 0.00 H new ATOM 0 HA VAL A 35 -8.731 13.438 5.290 1.00 0.00 H new ATOM 0 HB VAL A 35 -7.001 15.468 5.053 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -5.323 13.826 4.297 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -6.422 13.139 5.517 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -6.633 12.729 3.798 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -6.095 15.593 2.771 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -7.435 14.577 2.189 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -7.769 16.192 2.858 1.00 0.00 H new TER 566 VAL A 35 HETATM 567 ZN ZN A 36 -0.761 6.431 2.236 1.00 0.00 ZN