USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=7 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+ -128:sc= 0.818 (180deg=-0.00842) USER MOD Set 1.2: A 18 SER OG : rot 180:sc= 0.725 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0748 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.164 USER MOD Single : A 9 GLN : amide:sc= 2.37 K(o=2.4,f=-0.021) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0497 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 73:sc= 0.0996 USER MOD Single : A 24 HIS : no HD1:sc= -0.464 X(o=-0.46,f=-0.31) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.619 -11.403 2.174 1.00 0.00 N ATOM 2 CA GLY A 1 13.849 -12.479 2.841 1.00 0.00 C ATOM 3 C GLY A 1 12.359 -12.297 2.661 1.00 0.00 C ATOM 4 O GLY A 1 11.849 -12.390 1.543 1.00 0.00 O ATOM 0 H1 GLY A 1 15.636 -11.563 2.320 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.410 -11.407 1.155 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.351 -10.483 2.578 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.149 -13.445 2.436 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.088 -12.491 3.904 1.00 0.00 H new ATOM 10 N SER A 2 11.677 -11.929 3.736 1.00 0.00 N ATOM 11 CA SER A 2 10.262 -11.617 3.668 1.00 0.00 C ATOM 12 C SER A 2 10.060 -10.299 2.927 1.00 0.00 C ATOM 13 O SER A 2 10.845 -9.364 3.100 1.00 0.00 O ATOM 14 CB SER A 2 9.681 -11.530 5.078 1.00 0.00 C ATOM 15 OG SER A 2 10.577 -12.087 6.028 1.00 0.00 O ATOM 0 H SER A 2 12.085 -11.840 4.667 1.00 0.00 H new ATOM 0 HA SER A 2 9.744 -12.408 3.126 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.479 -10.489 5.329 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.728 -12.058 5.117 1.00 0.00 H new ATOM 0 HG SER A 2 10.187 -12.020 6.924 1.00 0.00 H new ATOM 21 N THR A 3 9.080 -10.273 2.032 1.00 0.00 N ATOM 22 CA THR A 3 8.831 -9.111 1.190 1.00 0.00 C ATOM 23 C THR A 3 8.723 -7.828 2.009 1.00 0.00 C ATOM 24 O THR A 3 7.791 -7.651 2.798 1.00 0.00 O ATOM 25 CB THR A 3 7.547 -9.307 0.369 1.00 0.00 C ATOM 26 OG1 THR A 3 7.164 -10.692 0.396 1.00 0.00 O ATOM 27 CG2 THR A 3 7.749 -8.855 -1.071 1.00 0.00 C ATOM 0 H THR A 3 8.440 -11.051 1.871 1.00 0.00 H new ATOM 0 HA THR A 3 9.683 -9.013 0.517 1.00 0.00 H new ATOM 0 HB THR A 3 6.757 -8.700 0.811 1.00 0.00 H new ATOM 0 HG1 THR A 3 6.344 -10.815 -0.127 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.826 -9.004 -1.632 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.017 -7.799 -1.087 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.549 -9.439 -1.527 1.00 0.00 H new ATOM 35 N GLY A 4 9.665 -6.927 1.783 1.00 0.00 N ATOM 36 CA GLY A 4 9.639 -5.639 2.432 1.00 0.00 C ATOM 37 C GLY A 4 9.046 -4.603 1.512 1.00 0.00 C ATOM 38 O GLY A 4 8.209 -3.795 1.919 1.00 0.00 O ATOM 0 H GLY A 4 10.455 -7.070 1.154 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.054 -5.698 3.350 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.650 -5.347 2.717 1.00 0.00 H new ATOM 42 N ILE A 5 9.336 -4.760 0.231 1.00 0.00 N ATOM 43 CA ILE A 5 8.690 -3.970 -0.792 1.00 0.00 C ATOM 44 C ILE A 5 7.347 -4.601 -1.127 1.00 0.00 C ATOM 45 O ILE A 5 7.279 -5.638 -1.792 1.00 0.00 O ATOM 46 CB ILE A 5 9.552 -3.862 -2.065 1.00 0.00 C ATOM 47 CG1 ILE A 5 10.871 -3.156 -1.749 1.00 0.00 C ATOM 48 CG2 ILE A 5 8.801 -3.119 -3.159 1.00 0.00 C ATOM 49 CD1 ILE A 5 12.081 -4.057 -1.840 1.00 0.00 C ATOM 0 H ILE A 5 10.018 -5.431 -0.121 1.00 0.00 H new ATOM 0 HA ILE A 5 8.550 -2.959 -0.409 1.00 0.00 H new ATOM 0 HB ILE A 5 9.770 -4.868 -2.423 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.999 -2.320 -2.437 1.00 0.00 H new ATOM 0 HG13 ILE A 5 10.816 -2.736 -0.744 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.426 -3.053 -4.049 1.00 0.00 H new ATOM 0 HG22 ILE A 5 7.883 -3.656 -3.399 1.00 0.00 H new ATOM 0 HG23 ILE A 5 8.555 -2.115 -2.814 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.979 -3.486 -1.603 1.00 0.00 H new ATOM 0 HD12 ILE A 5 11.976 -4.879 -1.132 1.00 0.00 H new ATOM 0 HD13 ILE A 5 12.162 -4.457 -2.851 1.00 0.00 H new ATOM 61 N LYS A 6 6.305 -4.068 -0.521 1.00 0.00 N ATOM 62 CA LYS A 6 4.982 -4.660 -0.620 1.00 0.00 C ATOM 63 C LYS A 6 4.350 -4.318 -1.962 1.00 0.00 C ATOM 64 O LYS A 6 4.531 -3.217 -2.481 1.00 0.00 O ATOM 65 CB LYS A 6 4.104 -4.172 0.536 1.00 0.00 C ATOM 66 CG LYS A 6 4.803 -4.235 1.879 1.00 0.00 C ATOM 67 CD LYS A 6 3.810 -4.423 3.008 1.00 0.00 C ATOM 68 CE LYS A 6 4.512 -4.533 4.343 1.00 0.00 C ATOM 69 NZ LYS A 6 5.058 -3.226 4.798 1.00 0.00 N ATOM 0 H LYS A 6 6.347 -3.222 0.048 1.00 0.00 H new ATOM 0 HA LYS A 6 5.071 -5.744 -0.553 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.795 -3.145 0.342 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.197 -4.776 0.576 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.519 -5.057 1.881 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.370 -3.318 2.040 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.115 -3.583 3.028 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.219 -5.322 2.830 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.814 -4.913 5.089 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.323 -5.257 4.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.063 -3.336 5.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.961 -2.525 4.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.532 -2.902 5.635 1.00 0.00 H new ATOM 83 N PRO A 7 3.622 -5.273 -2.557 1.00 0.00 N ATOM 84 CA PRO A 7 2.991 -5.084 -3.862 1.00 0.00 C ATOM 85 C PRO A 7 1.779 -4.174 -3.755 1.00 0.00 C ATOM 86 O PRO A 7 1.375 -3.521 -4.717 1.00 0.00 O ATOM 87 CB PRO A 7 2.582 -6.499 -4.267 1.00 0.00 C ATOM 88 CG PRO A 7 2.392 -7.229 -2.979 1.00 0.00 C ATOM 89 CD PRO A 7 3.340 -6.605 -1.988 1.00 0.00 C ATOM 0 HA PRO A 7 3.650 -4.609 -4.588 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.665 -6.492 -4.856 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.350 -6.972 -4.879 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.361 -7.146 -2.635 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.603 -8.291 -3.101 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.890 -6.529 -0.998 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.251 -7.194 -1.880 1.00 0.00 H new ATOM 97 N PHE A 8 1.253 -4.085 -2.545 1.00 0.00 N ATOM 98 CA PHE A 8 0.137 -3.210 -2.251 1.00 0.00 C ATOM 99 C PHE A 8 0.662 -1.941 -1.603 1.00 0.00 C ATOM 100 O PHE A 8 0.304 -1.606 -0.476 1.00 0.00 O ATOM 101 CB PHE A 8 -0.866 -3.905 -1.323 1.00 0.00 C ATOM 102 CG PHE A 8 -1.545 -5.115 -1.912 1.00 0.00 C ATOM 103 CD1 PHE A 8 -0.963 -5.837 -2.940 1.00 0.00 C ATOM 104 CD2 PHE A 8 -2.758 -5.543 -1.413 1.00 0.00 C ATOM 105 CE1 PHE A 8 -1.578 -6.954 -3.461 1.00 0.00 C ATOM 106 CE2 PHE A 8 -3.378 -6.663 -1.925 1.00 0.00 C ATOM 107 CZ PHE A 8 -2.788 -7.370 -2.950 1.00 0.00 C ATOM 0 H PHE A 8 1.589 -4.617 -1.742 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.380 -2.962 -3.178 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.348 -4.205 -0.412 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.630 -3.184 -1.033 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.011 -5.519 -3.340 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.228 -4.993 -0.611 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.113 -7.502 -4.267 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.327 -6.986 -1.522 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.273 -8.248 -3.352 1.00 0.00 H new ATOM 117 N GLN A 9 1.602 -1.303 -2.281 1.00 0.00 N ATOM 118 CA GLN A 9 2.233 -0.106 -1.764 1.00 0.00 C ATOM 119 C GLN A 9 1.341 1.098 -2.001 1.00 0.00 C ATOM 120 O GLN A 9 0.776 1.262 -3.084 1.00 0.00 O ATOM 121 CB GLN A 9 3.593 0.111 -2.432 1.00 0.00 C ATOM 122 CG GLN A 9 4.733 0.301 -1.449 1.00 0.00 C ATOM 123 CD GLN A 9 5.514 1.575 -1.705 1.00 0.00 C ATOM 124 OE1 GLN A 9 6.474 1.587 -2.476 1.00 0.00 O ATOM 125 NE2 GLN A 9 5.105 2.656 -1.060 1.00 0.00 N ATOM 0 H GLN A 9 1.944 -1.598 -3.195 1.00 0.00 H new ATOM 0 HA GLN A 9 2.386 -0.229 -0.692 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.815 -0.744 -3.071 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.534 0.986 -3.080 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.334 0.321 -0.435 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.407 -0.553 -1.510 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.305 2.602 -0.430 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.590 3.543 -1.193 1.00 0.00 H new ATOM 134 N CYS A 10 1.268 1.963 -1.009 1.00 0.00 N ATOM 135 CA CYS A 10 0.518 3.196 -1.135 1.00 0.00 C ATOM 136 C CYS A 10 1.286 4.167 -2.020 1.00 0.00 C ATOM 137 O CYS A 10 2.467 4.430 -1.787 1.00 0.00 O ATOM 138 CB CYS A 10 0.254 3.828 0.234 1.00 0.00 C ATOM 139 SG CYS A 10 -0.358 5.539 0.138 1.00 0.00 S ATOM 0 H CYS A 10 1.721 1.834 -0.104 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.447 2.969 -1.589 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.473 3.220 0.772 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.175 3.812 0.816 1.00 0.00 H new ATOM 144 N THR A 11 0.642 4.629 -3.075 1.00 0.00 N ATOM 145 CA THR A 11 1.292 5.488 -4.046 1.00 0.00 C ATOM 146 C THR A 11 1.180 6.967 -3.669 1.00 0.00 C ATOM 147 O THR A 11 1.388 7.840 -4.509 1.00 0.00 O ATOM 148 CB THR A 11 0.698 5.266 -5.449 1.00 0.00 C ATOM 149 OG1 THR A 11 -0.258 4.194 -5.407 1.00 0.00 O ATOM 150 CG2 THR A 11 1.790 4.943 -6.460 1.00 0.00 C ATOM 0 H THR A 11 -0.335 4.422 -3.282 1.00 0.00 H new ATOM 0 HA THR A 11 2.349 5.220 -4.051 1.00 0.00 H new ATOM 0 HB THR A 11 0.204 6.186 -5.762 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.635 4.057 -6.301 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.343 4.791 -7.442 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.498 5.770 -6.508 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.312 4.036 -6.155 1.00 0.00 H new ATOM 158 N TRP A 12 0.946 7.253 -2.390 1.00 0.00 N ATOM 159 CA TRP A 12 0.922 8.636 -1.929 1.00 0.00 C ATOM 160 C TRP A 12 2.343 9.106 -1.624 1.00 0.00 C ATOM 161 O TRP A 12 3.049 8.474 -0.847 1.00 0.00 O ATOM 162 CB TRP A 12 0.034 8.781 -0.691 1.00 0.00 C ATOM 163 CG TRP A 12 -0.816 10.012 -0.719 1.00 0.00 C ATOM 164 CD1 TRP A 12 -0.569 11.195 -0.087 1.00 0.00 C ATOM 165 CD2 TRP A 12 -2.056 10.177 -1.409 1.00 0.00 C ATOM 166 NE1 TRP A 12 -1.573 12.093 -0.359 1.00 0.00 N ATOM 167 CE2 TRP A 12 -2.501 11.491 -1.165 1.00 0.00 C ATOM 168 CE3 TRP A 12 -2.828 9.343 -2.212 1.00 0.00 C ATOM 169 CZ2 TRP A 12 -3.687 11.985 -1.697 1.00 0.00 C ATOM 170 CZ3 TRP A 12 -4.006 9.830 -2.740 1.00 0.00 C ATOM 171 CH2 TRP A 12 -4.427 11.144 -2.481 1.00 0.00 C ATOM 0 H TRP A 12 0.773 6.556 -1.665 1.00 0.00 H new ATOM 0 HA TRP A 12 0.504 9.259 -2.719 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.609 7.905 -0.608 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.663 8.801 0.199 1.00 0.00 H new ATOM 0 HD1 TRP A 12 0.290 11.397 0.536 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.619 13.052 -0.016 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.510 8.332 -2.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -4.012 12.996 -1.498 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.614 9.190 -3.362 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.353 11.497 -2.909 1.00 0.00 H new ATOM 182 N PRO A 13 2.821 10.144 -2.328 1.00 0.00 N ATOM 183 CA PRO A 13 4.216 10.601 -2.230 1.00 0.00 C ATOM 184 C PRO A 13 4.623 11.022 -0.818 1.00 0.00 C ATOM 185 O PRO A 13 5.711 10.680 -0.349 1.00 0.00 O ATOM 186 CB PRO A 13 4.285 11.798 -3.188 1.00 0.00 C ATOM 187 CG PRO A 13 2.870 12.137 -3.518 1.00 0.00 C ATOM 188 CD PRO A 13 2.089 10.864 -3.379 1.00 0.00 C ATOM 0 HA PRO A 13 4.905 9.795 -2.482 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.791 12.643 -2.722 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.847 11.547 -4.088 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.487 12.904 -2.845 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.791 12.533 -4.530 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.054 11.054 -3.093 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.064 10.301 -4.312 1.00 0.00 H new ATOM 196 N ASP A 14 3.766 11.786 -0.152 1.00 0.00 N ATOM 197 CA ASP A 14 4.065 12.277 1.193 1.00 0.00 C ATOM 198 C ASP A 14 3.910 11.163 2.224 1.00 0.00 C ATOM 199 O ASP A 14 4.307 11.304 3.383 1.00 0.00 O ATOM 200 CB ASP A 14 3.138 13.443 1.549 1.00 0.00 C ATOM 201 CG ASP A 14 3.664 14.281 2.699 1.00 0.00 C ATOM 202 OD1 ASP A 14 4.856 14.659 2.668 1.00 0.00 O ATOM 203 OD2 ASP A 14 2.886 14.580 3.632 1.00 0.00 O ATOM 0 H ASP A 14 2.860 12.080 -0.517 1.00 0.00 H new ATOM 0 HA ASP A 14 5.099 12.622 1.206 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.007 14.078 0.673 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.154 13.053 1.810 1.00 0.00 H new ATOM 208 N CYS A 15 3.290 10.079 1.800 1.00 0.00 N ATOM 209 CA CYS A 15 3.010 8.956 2.668 1.00 0.00 C ATOM 210 C CYS A 15 4.016 7.824 2.441 1.00 0.00 C ATOM 211 O CYS A 15 4.905 7.597 3.265 1.00 0.00 O ATOM 212 CB CYS A 15 1.582 8.497 2.392 1.00 0.00 C ATOM 213 SG CYS A 15 1.022 7.045 3.322 1.00 0.00 S ATOM 0 H CYS A 15 2.966 9.954 0.841 1.00 0.00 H new ATOM 0 HA CYS A 15 3.106 9.253 3.712 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.907 9.325 2.608 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.490 8.280 1.328 1.00 0.00 H new ATOM 218 N ASP A 16 3.862 7.135 1.314 1.00 0.00 N ATOM 219 CA ASP A 16 4.726 6.020 0.925 1.00 0.00 C ATOM 220 C ASP A 16 4.590 4.866 1.900 1.00 0.00 C ATOM 221 O ASP A 16 5.561 4.426 2.516 1.00 0.00 O ATOM 222 CB ASP A 16 6.184 6.449 0.803 1.00 0.00 C ATOM 223 CG ASP A 16 6.973 5.559 -0.141 1.00 0.00 C ATOM 224 OD1 ASP A 16 6.402 5.083 -1.146 1.00 0.00 O ATOM 225 OD2 ASP A 16 8.177 5.338 0.107 1.00 0.00 O ATOM 0 H ASP A 16 3.126 7.336 0.636 1.00 0.00 H new ATOM 0 HA ASP A 16 4.398 5.684 -0.059 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.228 7.479 0.449 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.649 6.431 1.789 1.00 0.00 H new ATOM 230 N ARG A 17 3.374 4.361 2.011 1.00 0.00 N ATOM 231 CA ARG A 17 3.090 3.233 2.880 1.00 0.00 C ATOM 232 C ARG A 17 3.055 1.954 2.066 1.00 0.00 C ATOM 233 O ARG A 17 3.176 1.989 0.844 1.00 0.00 O ATOM 234 CB ARG A 17 1.759 3.442 3.605 1.00 0.00 C ATOM 235 CG ARG A 17 1.928 3.831 5.062 1.00 0.00 C ATOM 236 CD ARG A 17 2.836 5.039 5.194 1.00 0.00 C ATOM 237 NE ARG A 17 4.129 4.698 5.780 1.00 0.00 N ATOM 238 CZ ARG A 17 4.880 5.550 6.472 1.00 0.00 C ATOM 239 NH1 ARG A 17 4.459 6.793 6.680 1.00 0.00 N ATOM 240 NH2 ARG A 17 6.056 5.164 6.948 1.00 0.00 N ATOM 0 H ARG A 17 2.562 4.717 1.506 1.00 0.00 H new ATOM 0 HA ARG A 17 3.879 3.154 3.628 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.191 4.218 3.092 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.172 2.525 3.546 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.954 4.052 5.499 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.346 2.993 5.621 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.991 5.484 4.211 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.347 5.793 5.811 1.00 0.00 H new ATOM 0 HE ARG A 17 4.478 3.748 5.651 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.558 7.095 6.309 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.036 7.445 7.211 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.385 4.213 6.784 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.631 5.818 7.479 1.00 0.00 H new ATOM 254 N SER A 18 2.956 0.826 2.737 1.00 0.00 N ATOM 255 CA SER A 18 2.967 -0.453 2.049 1.00 0.00 C ATOM 256 C SER A 18 2.096 -1.467 2.781 1.00 0.00 C ATOM 257 O SER A 18 2.171 -1.589 4.005 1.00 0.00 O ATOM 258 CB SER A 18 4.404 -0.962 1.936 1.00 0.00 C ATOM 259 OG SER A 18 5.089 -0.839 3.171 1.00 0.00 O ATOM 0 H SER A 18 2.867 0.765 3.751 1.00 0.00 H new ATOM 0 HA SER A 18 2.557 -0.319 1.048 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.399 -2.006 1.622 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.933 -0.400 1.166 1.00 0.00 H new ATOM 0 HG SER A 18 6.005 -1.173 3.072 1.00 0.00 H new ATOM 265 N PHE A 19 1.234 -2.153 2.039 1.00 0.00 N ATOM 266 CA PHE A 19 0.319 -3.115 2.637 1.00 0.00 C ATOM 267 C PHE A 19 0.359 -4.442 1.901 1.00 0.00 C ATOM 268 O PHE A 19 1.029 -4.584 0.879 1.00 0.00 O ATOM 269 CB PHE A 19 -1.118 -2.586 2.597 1.00 0.00 C ATOM 270 CG PHE A 19 -1.353 -1.376 3.447 1.00 0.00 C ATOM 271 CD1 PHE A 19 -1.028 -0.113 2.982 1.00 0.00 C ATOM 272 CD2 PHE A 19 -1.902 -1.503 4.707 1.00 0.00 C ATOM 273 CE1 PHE A 19 -1.244 1.003 3.757 1.00 0.00 C ATOM 274 CE2 PHE A 19 -2.119 -0.394 5.493 1.00 0.00 C ATOM 275 CZ PHE A 19 -1.789 0.865 5.017 1.00 0.00 C ATOM 0 H PHE A 19 1.150 -2.061 1.027 1.00 0.00 H new ATOM 0 HA PHE A 19 0.636 -3.263 3.669 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.376 -2.347 1.565 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.794 -3.379 2.919 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.599 -0.002 1.997 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.164 -2.482 5.080 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.988 1.983 3.381 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.546 -0.505 6.479 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.958 1.737 5.631 1.00 0.00 H new ATOM 285 N SER A 20 -0.462 -5.362 2.370 1.00 0.00 N ATOM 286 CA SER A 20 -0.680 -6.629 1.700 1.00 0.00 C ATOM 287 C SER A 20 -2.185 -6.864 1.565 1.00 0.00 C ATOM 288 O SER A 20 -2.633 -7.863 1.006 1.00 0.00 O ATOM 289 CB SER A 20 -0.033 -7.760 2.499 1.00 0.00 C ATOM 290 OG SER A 20 1.031 -7.274 3.305 1.00 0.00 O ATOM 0 H SER A 20 -0.999 -5.251 3.230 1.00 0.00 H new ATOM 0 HA SER A 20 -0.226 -6.607 0.709 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.782 -8.238 3.130 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.343 -8.523 1.817 1.00 0.00 H new ATOM 0 HG SER A 20 1.427 -8.017 3.807 1.00 0.00 H new ATOM 296 N ARG A 21 -2.954 -5.925 2.114 1.00 0.00 N ATOM 297 CA ARG A 21 -4.412 -5.986 2.099 1.00 0.00 C ATOM 298 C ARG A 21 -4.977 -5.028 1.057 1.00 0.00 C ATOM 299 O ARG A 21 -4.669 -3.834 1.077 1.00 0.00 O ATOM 300 CB ARG A 21 -4.976 -5.637 3.484 1.00 0.00 C ATOM 301 CG ARG A 21 -4.258 -6.315 4.642 1.00 0.00 C ATOM 302 CD ARG A 21 -3.003 -5.560 5.055 1.00 0.00 C ATOM 303 NE ARG A 21 -2.956 -5.281 6.484 1.00 0.00 N ATOM 304 CZ ARG A 21 -2.704 -6.200 7.415 1.00 0.00 C ATOM 305 NH1 ARG A 21 -2.482 -7.467 7.074 1.00 0.00 N ATOM 306 NH2 ARG A 21 -2.661 -5.851 8.692 1.00 0.00 N ATOM 0 H ARG A 21 -2.581 -5.099 2.582 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.708 -7.003 1.840 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.925 -4.557 3.623 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.030 -5.913 3.514 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.934 -6.389 5.494 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.992 -7.333 4.357 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.125 -6.142 4.774 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.952 -4.621 4.504 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.126 -4.323 6.791 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.504 -7.742 6.092 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.290 -8.163 7.795 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.821 -4.880 8.961 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.468 -6.553 9.406 1.00 0.00 H new ATOM 320 N SER A 22 -5.768 -5.553 0.134 1.00 0.00 N ATOM 321 CA SER A 22 -6.299 -4.765 -0.973 1.00 0.00 C ATOM 322 C SER A 22 -7.474 -3.877 -0.553 1.00 0.00 C ATOM 323 O SER A 22 -7.858 -2.966 -1.281 1.00 0.00 O ATOM 324 CB SER A 22 -6.730 -5.711 -2.090 1.00 0.00 C ATOM 325 OG SER A 22 -6.652 -7.062 -1.656 1.00 0.00 O ATOM 0 H SER A 22 -6.060 -6.530 0.128 1.00 0.00 H new ATOM 0 HA SER A 22 -5.510 -4.097 -1.319 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.750 -5.480 -2.397 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.094 -5.566 -2.963 1.00 0.00 H new ATOM 0 HG SER A 22 -7.381 -7.246 -1.028 1.00 0.00 H new ATOM 331 N ASP A 23 -8.039 -4.138 0.615 1.00 0.00 N ATOM 332 CA ASP A 23 -9.188 -3.370 1.097 1.00 0.00 C ATOM 333 C ASP A 23 -8.780 -2.528 2.296 1.00 0.00 C ATOM 334 O ASP A 23 -9.395 -1.512 2.607 1.00 0.00 O ATOM 335 CB ASP A 23 -10.340 -4.317 1.462 1.00 0.00 C ATOM 336 CG ASP A 23 -11.404 -3.661 2.322 1.00 0.00 C ATOM 337 OD1 ASP A 23 -12.216 -2.883 1.783 1.00 0.00 O ATOM 338 OD2 ASP A 23 -11.446 -3.941 3.539 1.00 0.00 O ATOM 0 H ASP A 23 -7.726 -4.873 1.249 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.532 -2.703 0.306 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.800 -4.688 0.546 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.938 -5.182 1.990 1.00 0.00 H new ATOM 343 N HIS A 24 -7.648 -2.889 2.868 1.00 0.00 N ATOM 344 CA HIS A 24 -7.157 -2.112 4.001 1.00 0.00 C ATOM 345 C HIS A 24 -6.323 -0.943 3.526 1.00 0.00 C ATOM 346 O HIS A 24 -6.491 0.175 3.999 1.00 0.00 O ATOM 347 CB HIS A 24 -6.387 -2.970 5.001 1.00 0.00 C ATOM 348 CG HIS A 24 -7.050 -3.008 6.343 1.00 0.00 C ATOM 349 ND1 HIS A 24 -6.369 -3.199 7.523 1.00 0.00 N ATOM 350 CD2 HIS A 24 -8.350 -2.858 6.683 1.00 0.00 C ATOM 351 CE1 HIS A 24 -7.221 -3.167 8.529 1.00 0.00 C ATOM 352 NE2 HIS A 24 -8.432 -2.959 8.049 1.00 0.00 N ATOM 0 H HIS A 24 -7.068 -3.680 2.587 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.028 -1.722 4.528 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -6.297 -3.985 4.613 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.375 -2.579 5.109 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -9.173 -2.690 6.004 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.969 -3.290 9.572 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -9.287 -2.886 8.601 1.00 0.00 H new ATOM 361 N LEU A 25 -5.551 -1.169 2.480 1.00 0.00 N ATOM 362 CA LEU A 25 -4.811 -0.104 1.836 1.00 0.00 C ATOM 363 C LEU A 25 -5.721 0.683 0.900 1.00 0.00 C ATOM 364 O LEU A 25 -5.523 1.883 0.715 1.00 0.00 O ATOM 365 CB LEU A 25 -3.658 -0.707 1.028 1.00 0.00 C ATOM 366 CG LEU A 25 -3.309 0.028 -0.265 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.215 1.045 -0.009 1.00 0.00 C ATOM 368 CD2 LEU A 25 -2.883 -0.956 -1.335 1.00 0.00 C ATOM 0 H LEU A 25 -5.421 -2.088 2.057 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.421 0.568 2.600 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.770 -0.737 1.660 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.909 -1.739 0.783 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.196 0.554 -0.619 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.975 1.562 -0.938 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.557 1.768 0.732 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.326 0.537 0.364 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.638 -0.416 -2.249 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.007 -1.508 -0.994 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.697 -1.653 -1.533 1.00 0.00 H new ATOM 380 N ALA A 26 -6.859 0.097 0.557 1.00 0.00 N ATOM 381 CA ALA A 26 -7.903 0.847 -0.126 1.00 0.00 C ATOM 382 C ALA A 26 -8.598 1.785 0.856 1.00 0.00 C ATOM 383 O ALA A 26 -8.796 2.961 0.568 1.00 0.00 O ATOM 384 CB ALA A 26 -8.908 -0.090 -0.773 1.00 0.00 C ATOM 0 H ALA A 26 -7.082 -0.882 0.737 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.443 1.442 -0.915 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.678 0.494 -1.277 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.399 -0.724 -1.500 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.369 -0.714 -0.007 1.00 0.00 H new ATOM 390 N LEU A 27 -8.851 1.282 2.063 1.00 0.00 N ATOM 391 CA LEU A 27 -9.436 2.090 3.133 1.00 0.00 C ATOM 392 C LEU A 27 -8.461 3.179 3.554 1.00 0.00 C ATOM 393 O LEU A 27 -8.844 4.324 3.790 1.00 0.00 O ATOM 394 CB LEU A 27 -9.778 1.219 4.347 1.00 0.00 C ATOM 395 CG LEU A 27 -11.050 0.375 4.227 1.00 0.00 C ATOM 396 CD1 LEU A 27 -11.330 -0.346 5.535 1.00 0.00 C ATOM 397 CD2 LEU A 27 -12.236 1.239 3.824 1.00 0.00 C ATOM 0 H LEU A 27 -8.659 0.315 2.326 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.352 2.543 2.755 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -8.938 0.551 4.539 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -9.875 1.866 5.219 1.00 0.00 H new ATOM 0 HG LEU A 27 -10.896 -0.371 3.447 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -12.237 -0.942 5.435 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.492 -0.999 5.777 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.462 0.385 6.332 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.128 0.618 3.745 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -12.396 2.011 4.577 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -12.034 1.708 2.861 1.00 0.00 H new ATOM 409 N HIS A 28 -7.197 2.796 3.650 1.00 0.00 N ATOM 410 CA HIS A 28 -6.133 3.711 4.033 1.00 0.00 C ATOM 411 C HIS A 28 -6.014 4.844 3.011 1.00 0.00 C ATOM 412 O HIS A 28 -5.710 5.988 3.357 1.00 0.00 O ATOM 413 CB HIS A 28 -4.817 2.921 4.161 1.00 0.00 C ATOM 414 CG HIS A 28 -3.561 3.731 4.037 1.00 0.00 C ATOM 415 ND1 HIS A 28 -2.800 4.134 5.104 1.00 0.00 N ATOM 416 CD2 HIS A 28 -2.931 4.202 2.932 1.00 0.00 C ATOM 417 CE1 HIS A 28 -1.759 4.830 4.623 1.00 0.00 C ATOM 418 NE2 HIS A 28 -1.792 4.903 3.305 1.00 0.00 N ATOM 0 H HIS A 28 -6.880 1.844 3.465 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.361 4.167 4.996 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.809 2.417 5.127 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.804 2.144 3.396 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -2.991 3.940 6.087 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.265 4.054 1.916 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -0.990 5.275 5.237 1.00 0.00 H new ATOM 426 N ARG A 29 -6.229 4.507 1.749 1.00 0.00 N ATOM 427 CA ARG A 29 -6.094 5.464 0.663 1.00 0.00 C ATOM 428 C ARG A 29 -7.349 6.318 0.504 1.00 0.00 C ATOM 429 O ARG A 29 -7.285 7.435 -0.002 1.00 0.00 O ATOM 430 CB ARG A 29 -5.783 4.730 -0.635 1.00 0.00 C ATOM 431 CG ARG A 29 -4.298 4.466 -0.834 1.00 0.00 C ATOM 432 CD ARG A 29 -3.939 4.413 -2.307 1.00 0.00 C ATOM 433 NE ARG A 29 -3.154 5.574 -2.724 1.00 0.00 N ATOM 434 CZ ARG A 29 -2.982 5.934 -3.995 1.00 0.00 C ATOM 435 NH1 ARG A 29 -3.603 5.277 -4.965 1.00 0.00 N ATOM 436 NH2 ARG A 29 -2.195 6.958 -4.295 1.00 0.00 N ATOM 0 H ARG A 29 -6.500 3.570 1.451 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.271 6.136 0.905 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.319 3.781 -0.645 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.157 5.316 -1.475 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.719 5.249 -0.344 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.027 3.524 -0.358 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.375 3.503 -2.510 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.852 4.361 -2.901 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.713 6.141 -2.000 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.215 4.493 -4.739 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.469 5.556 -5.937 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.720 7.471 -3.552 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.064 7.233 -5.269 1.00 0.00 H new ATOM 450 N LYS A 30 -8.479 5.816 0.992 1.00 0.00 N ATOM 451 CA LYS A 30 -9.730 6.566 0.935 1.00 0.00 C ATOM 452 C LYS A 30 -9.642 7.815 1.801 1.00 0.00 C ATOM 453 O LYS A 30 -10.093 8.891 1.404 1.00 0.00 O ATOM 454 CB LYS A 30 -10.898 5.698 1.403 1.00 0.00 C ATOM 455 CG LYS A 30 -11.539 4.885 0.292 1.00 0.00 C ATOM 456 CD LYS A 30 -11.822 3.464 0.746 1.00 0.00 C ATOM 457 CE LYS A 30 -12.228 2.574 -0.414 1.00 0.00 C ATOM 458 NZ LYS A 30 -13.679 2.257 -0.384 1.00 0.00 N ATOM 0 H LYS A 30 -8.555 4.898 1.429 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.901 6.862 -0.100 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -10.546 5.020 2.181 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.655 6.338 1.856 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -12.468 5.361 -0.022 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.880 4.868 -0.576 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.935 3.052 1.227 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -12.615 3.472 1.493 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -11.983 3.068 -1.354 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.653 1.649 -0.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -13.918 1.647 -1.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.908 1.763 0.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -14.228 3.138 -0.441 1.00 0.00 H new ATOM 472 N ARG A 31 -8.992 7.683 2.950 1.00 0.00 N ATOM 473 CA ARG A 31 -8.812 8.807 3.859 1.00 0.00 C ATOM 474 C ARG A 31 -7.796 9.804 3.302 1.00 0.00 C ATOM 475 O ARG A 31 -7.772 10.965 3.710 1.00 0.00 O ATOM 476 CB ARG A 31 -8.371 8.316 5.238 1.00 0.00 C ATOM 477 CG ARG A 31 -9.499 8.294 6.256 1.00 0.00 C ATOM 478 CD ARG A 31 -8.971 8.435 7.674 1.00 0.00 C ATOM 479 NE ARG A 31 -8.828 7.138 8.336 1.00 0.00 N ATOM 480 CZ ARG A 31 -7.667 6.640 8.762 1.00 0.00 C ATOM 481 NH1 ARG A 31 -6.551 7.351 8.650 1.00 0.00 N ATOM 482 NH2 ARG A 31 -7.625 5.439 9.325 1.00 0.00 N ATOM 0 H ARG A 31 -8.580 6.808 3.275 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.771 9.316 3.959 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.956 7.312 5.143 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.571 8.958 5.606 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.198 9.104 6.044 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -10.055 7.361 6.165 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.005 8.940 7.653 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.647 9.065 8.252 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.669 6.580 8.481 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.579 8.283 8.236 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.665 6.965 8.978 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -8.482 4.896 9.432 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.736 5.059 9.650 1.00 0.00 H new ATOM 496 N HIS A 32 -7.036 9.373 2.299 1.00 0.00 N ATOM 497 CA HIS A 32 -6.101 10.247 1.615 1.00 0.00 C ATOM 498 C HIS A 32 -6.861 11.240 0.749 1.00 0.00 C ATOM 499 O HIS A 32 -6.458 12.393 0.585 1.00 0.00 O ATOM 500 CB HIS A 32 -5.176 9.421 0.728 1.00 0.00 C ATOM 501 CG HIS A 32 -3.936 8.929 1.397 1.00 0.00 C ATOM 502 ND1 HIS A 32 -3.087 9.718 2.133 1.00 0.00 N ATOM 503 CD2 HIS A 32 -3.393 7.689 1.400 1.00 0.00 C ATOM 504 CE1 HIS A 32 -2.070 8.948 2.547 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.216 7.704 2.130 1.00 0.00 N ATOM 0 H HIS A 32 -7.053 8.417 1.944 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.513 10.785 2.359 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.731 8.563 0.349 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.891 10.023 -0.135 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -3.208 10.712 2.330 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.812 6.823 0.910 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.241 9.299 3.143 1.00 0.00 H new ATOM 513 N MET A 33 -7.970 10.771 0.194 1.00 0.00 N ATOM 514 CA MET A 33 -8.810 11.593 -0.659 1.00 0.00 C ATOM 515 C MET A 33 -9.714 12.472 0.186 1.00 0.00 C ATOM 516 O MET A 33 -10.259 13.467 -0.295 1.00 0.00 O ATOM 517 CB MET A 33 -9.659 10.712 -1.576 1.00 0.00 C ATOM 518 CG MET A 33 -8.879 9.594 -2.247 1.00 0.00 C ATOM 519 SD MET A 33 -9.722 8.949 -3.701 1.00 0.00 S ATOM 520 CE MET A 33 -10.750 7.689 -2.953 1.00 0.00 C ATOM 0 H MET A 33 -8.309 9.818 0.322 1.00 0.00 H new ATOM 0 HA MET A 33 -8.167 12.226 -1.271 1.00 0.00 H new ATOM 0 HB2 MET A 33 -10.472 10.277 -0.995 1.00 0.00 H new ATOM 0 HB3 MET A 33 -10.115 11.337 -2.344 1.00 0.00 H new ATOM 0 HG2 MET A 33 -7.894 9.963 -2.535 1.00 0.00 H new ATOM 0 HG3 MET A 33 -8.721 8.786 -1.533 1.00 0.00 H new ATOM 0 HE1 MET A 33 -11.338 7.193 -3.725 1.00 0.00 H new ATOM 0 HE2 MET A 33 -10.119 6.956 -2.451 1.00 0.00 H new ATOM 0 HE3 MET A 33 -11.420 8.150 -2.227 1.00 0.00 H new ATOM 530 N LEU A 34 -9.860 12.090 1.455 1.00 0.00 N ATOM 531 CA LEU A 34 -10.698 12.810 2.402 1.00 0.00 C ATOM 532 C LEU A 34 -12.127 12.896 1.885 1.00 0.00 C ATOM 533 O LEU A 34 -12.682 13.984 1.709 1.00 0.00 O ATOM 534 CB LEU A 34 -10.125 14.199 2.669 1.00 0.00 C ATOM 535 CG LEU A 34 -8.999 14.230 3.698 1.00 0.00 C ATOM 536 CD1 LEU A 34 -7.691 14.665 3.051 1.00 0.00 C ATOM 537 CD2 LEU A 34 -9.359 15.148 4.853 1.00 0.00 C ATOM 0 H LEU A 34 -9.398 11.271 1.851 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.712 12.264 3.345 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -9.755 14.612 1.731 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -10.929 14.851 3.009 1.00 0.00 H new ATOM 0 HG LEU A 34 -8.864 13.222 4.091 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -6.901 14.680 3.802 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -7.426 13.964 2.260 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -7.809 15.662 2.628 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -8.545 15.158 5.577 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.523 16.158 4.477 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -10.268 14.788 5.334 1.00 0.00 H new ATOM 549 N VAL A 35 -12.686 11.736 1.586 1.00 0.00 N ATOM 550 CA VAL A 35 -14.024 11.643 1.036 1.00 0.00 C ATOM 551 C VAL A 35 -14.572 10.236 1.246 1.00 0.00 C ATOM 552 O VAL A 35 -15.777 10.016 1.005 1.00 0.00 O ATOM 553 CB VAL A 35 -14.035 12.006 -0.471 1.00 0.00 C ATOM 554 CG1 VAL A 35 -13.541 10.851 -1.331 1.00 0.00 C ATOM 555 CG2 VAL A 35 -15.421 12.454 -0.910 1.00 0.00 C ATOM 556 OXT VAL A 35 -13.791 9.353 1.657 1.00 0.00 O ATOM 0 H VAL A 35 -12.225 10.836 1.718 1.00 0.00 H new ATOM 0 HA VAL A 35 -14.661 12.358 1.557 1.00 0.00 H new ATOM 0 HB VAL A 35 -13.345 12.838 -0.612 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -13.563 11.144 -2.381 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -12.520 10.597 -1.047 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -14.186 9.985 -1.182 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -15.404 12.703 -1.971 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -16.135 11.649 -0.738 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -15.719 13.331 -0.336 1.00 0.00 H new TER 566 VAL A 35 HETATM 567 ZN ZN A 36 -0.855 6.290 2.252 1.00 0.00 ZN