USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 266 hydrogens (9 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 13 ASNHD21 : A 13 ASN ND2 : A 101 XYP C1B :(H bumps) USER MOD Set 1.1: A 20 ASN : amide:sc= -0.0798 K(o=-0.079,f=-6.6!) USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0.00102 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 170:sc=-0.000354 (180deg=-0.0927) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -129:sc= 0 (180deg=-0.0131) USER MOD Single : A 15 THR OG1 : rot 89:sc= 1.21 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.103 X(o=-0.1,f=-0.016) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.94 K(o=0.94,f=-0.0067) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 101 XYP O2B : rot 180:sc= 0 USER MOD Single : A 101 XYP O3B : rot 180:sc= 0 USER MOD Single : A 101 XYP O4B : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.213 -2.756 2.686 1.00 0.00 N ATOM 2 CA LYS A 1 -11.218 -1.650 2.748 1.00 0.00 C ATOM 3 C LYS A 1 -10.315 -1.646 1.515 1.00 0.00 C ATOM 4 O LYS A 1 -10.421 -0.738 0.687 1.00 0.00 O ATOM 5 CB LYS A 1 -10.449 -1.649 4.093 1.00 0.00 C ATOM 6 CG LYS A 1 -9.533 -0.432 4.348 1.00 0.00 C ATOM 7 CD LYS A 1 -8.119 -0.530 3.737 1.00 0.00 C ATOM 8 CE LYS A 1 -7.205 0.628 4.167 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.887 0.598 5.621 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.811 -2.733 3.536 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.808 -2.641 1.841 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.716 -3.668 2.638 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.755 -0.702 2.723 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.175 -1.709 4.904 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.841 -2.553 4.142 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.021 0.458 3.952 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.437 -0.290 5.424 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.664 -1.475 4.033 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.197 -0.541 2.650 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.278 0.586 3.595 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.686 1.575 3.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.140 1.291 5.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.739 0.835 6.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.559 -0.353 5.885 1.00 0.00 H new ATOM 25 N LEU A 2 -9.412 -2.625 1.380 1.00 0.00 N ATOM 26 CA LEU A 2 -8.475 -2.762 0.257 1.00 0.00 C ATOM 27 C LEU A 2 -9.136 -3.504 -0.936 1.00 0.00 C ATOM 28 O LEU A 2 -9.836 -4.495 -0.695 1.00 0.00 O ATOM 29 CB LEU A 2 -7.229 -3.486 0.807 1.00 0.00 C ATOM 30 CG LEU A 2 -5.969 -3.382 -0.064 1.00 0.00 C ATOM 31 CD1 LEU A 2 -5.358 -1.980 -0.019 1.00 0.00 C ATOM 32 CD2 LEU A 2 -4.906 -4.344 0.462 1.00 0.00 C ATOM 0 H LEU A 2 -9.310 -3.368 2.071 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.184 -1.791 -0.144 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.002 -3.083 1.794 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.472 -4.540 0.941 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.267 -3.619 -1.085 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.469 -1.950 -0.649 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.085 -1.254 -0.383 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.084 -1.735 1.007 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.011 -4.271 -0.156 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.658 -4.085 1.491 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.289 -5.364 0.427 1.00 0.00 H new ATOM 44 N PRO A 3 -8.969 -3.061 -2.201 1.00 0.00 N ATOM 45 CA PRO A 3 -9.637 -3.668 -3.359 1.00 0.00 C ATOM 46 C PRO A 3 -9.115 -5.082 -3.703 1.00 0.00 C ATOM 47 O PRO A 3 -8.011 -5.450 -3.285 1.00 0.00 O ATOM 48 CB PRO A 3 -9.442 -2.684 -4.520 1.00 0.00 C ATOM 49 CG PRO A 3 -8.179 -1.918 -4.143 1.00 0.00 C ATOM 50 CD PRO A 3 -8.235 -1.878 -2.622 1.00 0.00 C ATOM 0 HA PRO A 3 -10.693 -3.829 -3.140 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.325 -3.205 -5.470 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.297 -2.017 -4.626 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.281 -2.423 -4.499 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.173 -0.916 -4.572 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.231 -1.874 -2.197 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.731 -0.971 -2.276 1.00 0.00 H new ATOM 58 N PRO A 4 -9.876 -5.880 -4.485 1.00 0.00 N ATOM 59 CA PRO A 4 -9.519 -7.256 -4.839 1.00 0.00 C ATOM 60 C PRO A 4 -8.127 -7.409 -5.473 1.00 0.00 C ATOM 61 O PRO A 4 -7.700 -6.592 -6.292 1.00 0.00 O ATOM 62 CB PRO A 4 -10.620 -7.748 -5.785 1.00 0.00 C ATOM 63 CG PRO A 4 -11.832 -6.925 -5.357 1.00 0.00 C ATOM 64 CD PRO A 4 -11.209 -5.577 -4.998 1.00 0.00 C ATOM 0 HA PRO A 4 -9.454 -7.854 -3.930 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.362 -7.574 -6.830 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.799 -8.818 -5.675 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.563 -6.833 -6.160 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.347 -7.373 -4.507 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.154 -4.927 -5.871 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.807 -5.056 -4.250 1.00 0.00 H new ATOM 72 N GLY A 5 -7.420 -8.474 -5.087 1.00 0.00 N ATOM 73 CA GLY A 5 -6.074 -8.818 -5.560 1.00 0.00 C ATOM 74 C GLY A 5 -4.922 -8.059 -4.885 1.00 0.00 C ATOM 75 O GLY A 5 -3.794 -8.553 -4.902 1.00 0.00 O ATOM 0 H GLY A 5 -7.782 -9.147 -4.411 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.918 -9.887 -5.412 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.027 -8.635 -6.633 1.00 0.00 H new ATOM 79 N TRP A 6 -5.174 -6.907 -4.254 1.00 0.00 N ATOM 80 CA TRP A 6 -4.158 -6.153 -3.509 1.00 0.00 C ATOM 81 C TRP A 6 -3.883 -6.689 -2.096 1.00 0.00 C ATOM 82 O TRP A 6 -4.759 -7.254 -1.435 1.00 0.00 O ATOM 83 CB TRP A 6 -4.489 -4.654 -3.489 1.00 0.00 C ATOM 84 CG TRP A 6 -4.402 -3.972 -4.818 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.425 -3.872 -5.695 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.212 -3.541 -5.554 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.978 -3.318 -6.879 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.614 -3.115 -6.856 1.00 0.00 C ATOM 89 CE3 TRP A 6 -1.835 -3.450 -5.248 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.702 -2.631 -7.806 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -0.910 -2.954 -6.190 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.340 -2.549 -7.467 1.00 0.00 C ATOM 0 H TRP A 6 -6.095 -6.468 -4.245 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.225 -6.299 -4.054 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.497 -4.525 -3.096 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.810 -4.156 -2.796 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.442 -4.180 -5.499 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.580 -3.088 -7.670 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.485 -3.766 -4.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.042 -2.326 -8.785 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.136 -2.885 -5.929 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.625 -2.176 -8.185 1.00 0.00 H new ATOM 103 N GLU A 7 -2.659 -6.467 -1.623 1.00 0.00 N ATOM 104 CA GLU A 7 -2.145 -6.802 -0.294 1.00 0.00 C ATOM 105 C GLU A 7 -1.063 -5.789 0.124 1.00 0.00 C ATOM 106 O GLU A 7 -0.279 -5.329 -0.713 1.00 0.00 O ATOM 107 CB GLU A 7 -1.625 -8.258 -0.318 1.00 0.00 C ATOM 108 CG GLU A 7 -0.738 -8.738 0.846 1.00 0.00 C ATOM 109 CD GLU A 7 -1.341 -8.628 2.265 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.744 -9.205 3.207 1.00 0.00 O ATOM 111 OE2 GLU A 7 -2.394 -7.977 2.466 1.00 0.00 O ATOM 0 H GLU A 7 -1.948 -6.016 -2.199 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.935 -6.739 0.455 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.490 -8.919 -0.370 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.063 -8.395 -1.242 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.475 -9.781 0.667 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.190 -8.167 0.825 1.00 0.00 H new ATOM 118 N LYS A 8 -1.001 -5.424 1.411 1.00 0.00 N ATOM 119 CA LYS A 8 0.070 -4.560 1.943 1.00 0.00 C ATOM 120 C LYS A 8 1.418 -5.278 2.000 1.00 0.00 C ATOM 121 O LYS A 8 1.492 -6.478 2.282 1.00 0.00 O ATOM 122 CB LYS A 8 -0.315 -3.939 3.296 1.00 0.00 C ATOM 123 CG LYS A 8 -1.245 -2.748 3.040 1.00 0.00 C ATOM 124 CD LYS A 8 -1.748 -2.057 4.313 1.00 0.00 C ATOM 125 CE LYS A 8 -0.629 -1.237 4.970 1.00 0.00 C ATOM 126 NZ LYS A 8 -1.110 -0.540 6.190 1.00 0.00 N ATOM 0 H LYS A 8 -1.684 -5.714 2.111 1.00 0.00 H new ATOM 0 HA LYS A 8 0.189 -3.736 1.239 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.812 -4.679 3.924 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.577 -3.614 3.831 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.719 -2.016 2.427 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.104 -3.090 2.462 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.587 -1.405 4.070 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.117 -2.804 5.015 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.201 -1.894 5.229 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.247 -0.505 4.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.329 0.005 6.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.886 0.105 5.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.452 -1.241 6.878 1.00 0.00 H new ATOM 140 N ARG A 9 2.490 -4.540 1.722 1.00 0.00 N ATOM 141 CA ARG A 9 3.866 -5.039 1.542 1.00 0.00 C ATOM 142 C ARG A 9 4.871 -4.034 2.124 1.00 0.00 C ATOM 143 O ARG A 9 4.522 -2.877 2.361 1.00 0.00 O ATOM 144 CB ARG A 9 4.080 -5.295 0.031 1.00 0.00 C ATOM 145 CG ARG A 9 4.958 -6.513 -0.313 1.00 0.00 C ATOM 146 CD ARG A 9 4.229 -7.871 -0.327 1.00 0.00 C ATOM 147 NE ARG A 9 3.418 -8.115 0.881 1.00 0.00 N ATOM 148 CZ ARG A 9 3.411 -9.165 1.679 1.00 0.00 C ATOM 149 NH1 ARG A 9 4.201 -10.189 1.518 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.580 -9.188 2.677 1.00 0.00 N ATOM 0 H ARG A 9 2.428 -3.528 1.609 1.00 0.00 H new ATOM 0 HA ARG A 9 4.025 -5.974 2.079 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.106 -5.426 -0.440 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.531 -4.406 -0.411 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.407 -6.351 -1.293 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.775 -6.566 0.407 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.584 -7.919 -1.204 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.965 -8.669 -0.428 1.00 0.00 H new ATOM 0 HE ARG A 9 2.772 -7.367 1.134 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.866 -10.203 0.745 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.154 -10.976 2.165 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.948 -8.403 2.832 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.560 -9.991 3.305 1.00 0.00 H new ATOM 164 N MET A 10 6.108 -4.457 2.388 1.00 0.00 N ATOM 165 CA MET A 10 7.099 -3.616 3.077 1.00 0.00 C ATOM 166 C MET A 10 8.547 -4.007 2.743 1.00 0.00 C ATOM 167 O MET A 10 8.894 -5.190 2.701 1.00 0.00 O ATOM 168 CB MET A 10 6.851 -3.678 4.597 1.00 0.00 C ATOM 169 CG MET A 10 7.649 -2.625 5.377 1.00 0.00 C ATOM 170 SD MET A 10 7.444 -2.692 7.178 1.00 0.00 S ATOM 171 CE MET A 10 8.458 -4.149 7.559 1.00 0.00 C ATOM 0 H MET A 10 6.453 -5.383 2.135 1.00 0.00 H new ATOM 0 HA MET A 10 6.972 -2.593 2.722 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.788 -3.539 4.792 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.115 -4.670 4.963 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.707 -2.744 5.142 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.354 -1.635 5.029 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.883 -4.842 8.173 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.750 -4.642 6.632 1.00 0.00 H new ATOM 0 HE3 MET A 10 9.351 -3.839 8.102 1.00 0.00 H new ATOM 181 N PHE A 11 9.392 -2.999 2.522 1.00 0.00 N ATOM 182 CA PHE A 11 10.841 -3.126 2.350 1.00 0.00 C ATOM 183 C PHE A 11 11.634 -3.504 3.611 1.00 0.00 C ATOM 184 O PHE A 11 11.182 -3.257 4.732 1.00 0.00 O ATOM 185 CB PHE A 11 11.402 -1.869 1.663 1.00 0.00 C ATOM 186 CG PHE A 11 11.046 -1.749 0.193 1.00 0.00 C ATOM 187 CD1 PHE A 11 11.727 -2.522 -0.766 1.00 0.00 C ATOM 188 CD2 PHE A 11 10.037 -0.857 -0.221 1.00 0.00 C ATOM 189 CE1 PHE A 11 11.401 -2.406 -2.130 1.00 0.00 C ATOM 190 CE2 PHE A 11 9.716 -0.735 -1.585 1.00 0.00 C ATOM 191 CZ PHE A 11 10.396 -1.512 -2.540 1.00 0.00 C ATOM 0 H PHE A 11 9.073 -2.032 2.455 1.00 0.00 H new ATOM 0 HA PHE A 11 10.984 -3.992 1.703 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.033 -0.987 2.187 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.487 -1.868 1.763 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.502 -3.206 -0.454 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.508 -0.265 0.511 1.00 0.00 H new ATOM 0 HE1 PHE A 11 11.923 -3.004 -2.862 1.00 0.00 H new ATOM 0 HE2 PHE A 11 8.947 -0.045 -1.899 1.00 0.00 H new ATOM 0 HZ PHE A 11 10.147 -1.422 -3.587 1.00 0.00 H new ATOM 201 N ALA A 12 12.851 -4.034 3.447 1.00 0.00 N ATOM 202 CA ALA A 12 13.742 -4.392 4.560 1.00 0.00 C ATOM 203 C ALA A 12 14.138 -3.192 5.454 1.00 0.00 C ATOM 204 O ALA A 12 14.473 -3.376 6.628 1.00 0.00 O ATOM 205 CB ALA A 12 14.980 -5.075 3.968 1.00 0.00 C ATOM 0 H ALA A 12 13.251 -4.229 2.529 1.00 0.00 H new ATOM 0 HA ALA A 12 13.204 -5.067 5.226 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.662 -5.353 4.772 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.677 -5.969 3.424 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.483 -4.389 3.287 1.00 0.00 H new ATOM 211 N ASN A 13 14.073 -1.963 4.921 1.00 0.00 N ATOM 212 CA ASN A 13 14.302 -0.711 5.657 1.00 0.00 C ATOM 213 C ASN A 13 13.067 -0.180 6.430 1.00 0.00 C ATOM 214 O ASN A 13 13.160 0.856 7.094 1.00 0.00 O ATOM 215 CB ASN A 13 14.889 0.337 4.687 1.00 0.00 C ATOM 216 CG ASN A 13 13.961 0.756 3.553 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.738 0.682 3.670 1.00 0.00 O ATOM 218 ND2 ASN A 13 14.539 1.238 2.463 1.00 0.00 N ATOM 0 H ASN A 13 13.853 -1.808 3.937 1.00 0.00 H new ATOM 0 HA ASN A 13 15.020 -0.924 6.449 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.164 1.224 5.258 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.807 -0.063 4.256 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.556 1.284 2.403 1.00 0.00 H new ATOM 224 N GLY A 14 11.914 -0.862 6.354 1.00 0.00 N ATOM 225 CA GLY A 14 10.670 -0.478 7.034 1.00 0.00 C ATOM 226 C GLY A 14 9.733 0.448 6.238 1.00 0.00 C ATOM 227 O GLY A 14 8.858 1.081 6.834 1.00 0.00 O ATOM 0 H GLY A 14 11.820 -1.716 5.804 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.123 -1.385 7.290 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.927 0.015 7.972 1.00 0.00 H new ATOM 231 N THR A 15 9.881 0.536 4.910 1.00 0.00 N ATOM 232 CA THR A 15 9.050 1.384 4.033 1.00 0.00 C ATOM 233 C THR A 15 7.892 0.573 3.452 1.00 0.00 C ATOM 234 O THR A 15 8.117 -0.460 2.821 1.00 0.00 O ATOM 235 CB THR A 15 9.902 1.955 2.885 1.00 0.00 C ATOM 236 OG1 THR A 15 10.955 2.733 3.405 1.00 0.00 O ATOM 237 CG2 THR A 15 9.109 2.825 1.917 1.00 0.00 C ATOM 0 H THR A 15 10.593 0.012 4.402 1.00 0.00 H new ATOM 0 HA THR A 15 8.649 2.205 4.627 1.00 0.00 H new ATOM 0 HB THR A 15 10.276 1.092 2.335 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.735 2.162 3.565 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.771 3.194 1.134 1.00 0.00 H new ATOM 0 HG22 THR A 15 8.310 2.235 1.469 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.678 3.669 2.456 1.00 0.00 H new ATOM 245 N VAL A 16 6.653 1.036 3.638 1.00 0.00 N ATOM 246 CA VAL A 16 5.422 0.302 3.286 1.00 0.00 C ATOM 247 C VAL A 16 4.937 0.715 1.890 1.00 0.00 C ATOM 248 O VAL A 16 5.022 1.885 1.504 1.00 0.00 O ATOM 249 CB VAL A 16 4.330 0.561 4.349 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.960 -0.024 3.987 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.737 -0.038 5.702 1.00 0.00 C ATOM 0 H VAL A 16 6.467 1.952 4.047 1.00 0.00 H new ATOM 0 HA VAL A 16 5.637 -0.766 3.267 1.00 0.00 H new ATOM 0 HB VAL A 16 4.240 1.646 4.398 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.248 0.199 4.781 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.612 0.417 3.053 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.045 -1.104 3.869 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.955 0.156 6.436 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.877 -1.114 5.596 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.669 0.418 6.036 1.00 0.00 H new ATOM 261 N TYR A 17 4.417 -0.256 1.140 1.00 0.00 N ATOM 262 CA TYR A 17 3.862 -0.108 -0.208 1.00 0.00 C ATOM 263 C TYR A 17 2.781 -1.191 -0.437 1.00 0.00 C ATOM 264 O TYR A 17 2.394 -1.919 0.483 1.00 0.00 O ATOM 265 CB TYR A 17 5.013 -0.201 -1.231 1.00 0.00 C ATOM 266 CG TYR A 17 5.704 -1.549 -1.366 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.728 -1.917 -0.470 1.00 0.00 C ATOM 268 CD2 TYR A 17 5.378 -2.404 -2.440 1.00 0.00 C ATOM 269 CE1 TYR A 17 7.433 -3.121 -0.657 1.00 0.00 C ATOM 270 CE2 TYR A 17 6.072 -3.614 -2.622 1.00 0.00 C ATOM 271 CZ TYR A 17 7.112 -3.969 -1.738 1.00 0.00 C ATOM 272 OH TYR A 17 7.802 -5.125 -1.931 1.00 0.00 O ATOM 0 H TYR A 17 4.368 -1.219 1.473 1.00 0.00 H new ATOM 0 HA TYR A 17 3.382 0.863 -0.331 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.622 0.079 -2.209 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.765 0.541 -0.964 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.972 -1.274 0.362 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.591 -2.128 -3.126 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.221 -3.396 0.028 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.809 -4.271 -3.438 1.00 0.00 H new ATOM 0 HH TYR A 17 7.450 -5.588 -2.720 1.00 0.00 H new ATOM 282 N TYR A 18 2.265 -1.280 -1.662 1.00 0.00 N ATOM 283 CA TYR A 18 1.169 -2.162 -2.063 1.00 0.00 C ATOM 284 C TYR A 18 1.548 -3.145 -3.172 1.00 0.00 C ATOM 285 O TYR A 18 2.268 -2.790 -4.108 1.00 0.00 O ATOM 286 CB TYR A 18 -0.070 -1.330 -2.416 1.00 0.00 C ATOM 287 CG TYR A 18 -0.620 -0.582 -1.220 1.00 0.00 C ATOM 288 CD1 TYR A 18 -0.104 0.687 -0.898 1.00 0.00 C ATOM 289 CD2 TYR A 18 -1.598 -1.175 -0.402 1.00 0.00 C ATOM 290 CE1 TYR A 18 -0.533 1.354 0.264 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.064 -0.490 0.735 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.521 0.765 1.084 1.00 0.00 C ATOM 293 OH TYR A 18 -1.945 1.395 2.213 1.00 0.00 O ATOM 0 H TYR A 18 2.614 -0.715 -2.436 1.00 0.00 H new ATOM 0 HA TYR A 18 0.931 -2.794 -1.207 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.185 -0.618 -3.201 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.842 -1.985 -2.818 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.625 1.151 -1.546 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.990 -2.152 -0.645 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.109 2.312 0.528 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.842 -0.927 1.344 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.628 0.849 2.655 1.00 0.00 H new ATOM 303 N PHE A 19 1.050 -4.376 -3.078 1.00 0.00 N ATOM 304 CA PHE A 19 1.362 -5.487 -3.976 1.00 0.00 C ATOM 305 C PHE A 19 0.139 -6.265 -4.467 1.00 0.00 C ATOM 306 O PHE A 19 -0.710 -6.646 -3.662 1.00 0.00 O ATOM 307 CB PHE A 19 2.441 -6.371 -3.338 1.00 0.00 C ATOM 308 CG PHE A 19 2.685 -7.708 -4.011 1.00 0.00 C ATOM 309 CD1 PHE A 19 2.048 -8.883 -3.557 1.00 0.00 C ATOM 310 CD2 PHE A 19 3.590 -7.778 -5.084 1.00 0.00 C ATOM 311 CE1 PHE A 19 2.336 -10.116 -4.167 1.00 0.00 C ATOM 312 CE2 PHE A 19 3.850 -9.006 -5.716 1.00 0.00 C ATOM 313 CZ PHE A 19 3.226 -10.177 -5.254 1.00 0.00 C ATOM 0 H PHE A 19 0.391 -4.638 -2.345 1.00 0.00 H new ATOM 0 HA PHE A 19 1.763 -5.065 -4.897 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.379 -5.815 -3.327 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.166 -6.554 -2.299 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.341 -8.835 -2.742 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.089 -6.883 -5.425 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.872 -11.020 -3.800 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.528 -9.050 -6.555 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.430 -11.123 -5.733 1.00 0.00 H new ATOM 323 N ASN A 20 0.026 -6.502 -5.772 1.00 0.00 N ATOM 324 CA ASN A 20 -1.052 -7.293 -6.353 1.00 0.00 C ATOM 325 C ASN A 20 -0.602 -8.759 -6.446 1.00 0.00 C ATOM 326 O ASN A 20 0.263 -9.101 -7.255 1.00 0.00 O ATOM 327 CB ASN A 20 -1.437 -6.687 -7.709 1.00 0.00 C ATOM 328 CG ASN A 20 -2.691 -7.322 -8.284 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.886 -8.528 -8.249 1.00 0.00 O ATOM 330 ND2 ASN A 20 -3.562 -6.540 -8.878 1.00 0.00 N ATOM 0 H ASN A 20 0.688 -6.146 -6.461 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.945 -7.274 -5.729 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.594 -5.614 -7.595 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.612 -6.815 -8.410 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.397 -6.940 -9.307 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.404 -5.533 -8.910 1.00 0.00 H new ATOM 337 N HIS A 21 -1.181 -9.639 -5.626 1.00 0.00 N ATOM 338 CA HIS A 21 -0.767 -11.048 -5.552 1.00 0.00 C ATOM 339 C HIS A 21 -1.198 -11.871 -6.781 1.00 0.00 C ATOM 340 O HIS A 21 -0.586 -12.898 -7.081 1.00 0.00 O ATOM 341 CB HIS A 21 -1.246 -11.660 -4.222 1.00 0.00 C ATOM 342 CG HIS A 21 -2.536 -12.448 -4.306 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.645 -13.827 -4.522 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.790 -11.918 -4.262 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.963 -14.088 -4.598 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.673 -12.961 -4.429 1.00 0.00 N ATOM 0 H HIS A 21 -1.947 -9.400 -4.996 1.00 0.00 H new ATOM 0 HA HIS A 21 0.322 -11.081 -5.571 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.463 -12.314 -3.838 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.375 -10.857 -3.496 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -4.043 -10.877 -4.123 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.389 -15.065 -4.770 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.691 -12.890 -4.425 1.00 0.00 H new ATOM 354 N ILE A 22 -2.220 -11.409 -7.513 1.00 0.00 N ATOM 355 CA ILE A 22 -2.766 -12.078 -8.699 1.00 0.00 C ATOM 356 C ILE A 22 -1.895 -11.803 -9.939 1.00 0.00 C ATOM 357 O ILE A 22 -1.647 -12.703 -10.745 1.00 0.00 O ATOM 358 CB ILE A 22 -4.236 -11.635 -8.919 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.058 -11.950 -7.646 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.835 -12.332 -10.152 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.569 -11.707 -7.722 1.00 0.00 C ATOM 0 H ILE A 22 -2.701 -10.538 -7.290 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.754 -13.156 -8.537 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.267 -10.561 -9.104 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.895 -12.996 -7.386 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.658 -11.352 -6.827 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.867 -12.007 -10.288 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.253 -12.071 -11.036 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.811 -13.412 -10.007 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.028 -11.966 -6.768 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.758 -10.656 -7.942 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.998 -12.326 -8.510 1.00 0.00 H new ATOM 373 N THR A 23 -1.411 -10.564 -10.076 1.00 0.00 N ATOM 374 CA THR A 23 -0.691 -10.041 -11.256 1.00 0.00 C ATOM 375 C THR A 23 0.805 -9.762 -11.070 1.00 0.00 C ATOM 376 O THR A 23 1.507 -9.477 -12.043 1.00 0.00 O ATOM 377 CB THR A 23 -1.403 -8.804 -11.830 1.00 0.00 C ATOM 378 OG1 THR A 23 -1.109 -7.681 -11.032 1.00 0.00 O ATOM 379 CG2 THR A 23 -2.927 -8.911 -11.893 1.00 0.00 C ATOM 0 H THR A 23 -1.511 -9.864 -9.341 1.00 0.00 H new ATOM 0 HA THR A 23 -0.725 -10.865 -11.969 1.00 0.00 H new ATOM 0 HB THR A 23 -1.033 -8.717 -12.852 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.561 -6.892 -11.398 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.339 -7.993 -12.311 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.207 -9.754 -12.524 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.323 -9.062 -10.889 1.00 0.00 H new ATOM 387 N ASN A 24 1.300 -9.843 -9.831 1.00 0.00 N ATOM 388 CA ASN A 24 2.647 -9.452 -9.391 1.00 0.00 C ATOM 389 C ASN A 24 2.997 -7.955 -9.581 1.00 0.00 C ATOM 390 O ASN A 24 4.162 -7.571 -9.431 1.00 0.00 O ATOM 391 CB ASN A 24 3.711 -10.428 -9.937 1.00 0.00 C ATOM 392 CG ASN A 24 3.456 -11.866 -9.519 1.00 0.00 C ATOM 393 OD1 ASN A 24 3.471 -12.213 -8.346 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.258 -12.763 -10.461 1.00 0.00 N ATOM 0 H ASN A 24 0.739 -10.205 -9.060 1.00 0.00 H new ATOM 0 HA ASN A 24 2.649 -9.547 -8.305 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.729 -10.368 -11.025 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.695 -10.120 -9.584 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.118 -13.742 -10.212 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.244 -12.479 -11.441 1.00 0.00 H new ATOM 401 N ALA A 25 2.016 -7.093 -9.886 1.00 0.00 N ATOM 402 CA ALA A 25 2.199 -5.636 -9.906 1.00 0.00 C ATOM 403 C ALA A 25 2.468 -5.060 -8.497 1.00 0.00 C ATOM 404 O ALA A 25 2.140 -5.679 -7.482 1.00 0.00 O ATOM 405 CB ALA A 25 0.968 -4.988 -10.555 1.00 0.00 C ATOM 0 H ALA A 25 1.070 -7.389 -10.127 1.00 0.00 H new ATOM 0 HA ALA A 25 3.085 -5.404 -10.497 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.094 -3.906 -10.575 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.856 -5.359 -11.574 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.078 -5.239 -9.978 1.00 0.00 H new ATOM 411 N SER A 26 3.047 -3.857 -8.419 1.00 0.00 N ATOM 412 CA SER A 26 3.283 -3.142 -7.152 1.00 0.00 C ATOM 413 C SER A 26 3.326 -1.617 -7.319 1.00 0.00 C ATOM 414 O SER A 26 3.693 -1.107 -8.383 1.00 0.00 O ATOM 415 CB SER A 26 4.553 -3.649 -6.452 1.00 0.00 C ATOM 416 OG SER A 26 5.709 -3.473 -7.254 1.00 0.00 O ATOM 0 H SER A 26 3.370 -3.344 -9.240 1.00 0.00 H new ATOM 0 HA SER A 26 2.424 -3.363 -6.518 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.683 -3.119 -5.508 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.437 -4.706 -6.211 1.00 0.00 H new ATOM 0 HG SER A 26 6.495 -3.806 -6.773 1.00 0.00 H new ATOM 422 N GLN A 27 2.924 -0.887 -6.274 1.00 0.00 N ATOM 423 CA GLN A 27 2.861 0.582 -6.246 1.00 0.00 C ATOM 424 C GLN A 27 2.975 1.127 -4.810 1.00 0.00 C ATOM 425 O GLN A 27 2.578 0.459 -3.857 1.00 0.00 O ATOM 426 CB GLN A 27 1.560 1.049 -6.932 1.00 0.00 C ATOM 427 CG GLN A 27 0.272 0.743 -6.150 1.00 0.00 C ATOM 428 CD GLN A 27 -0.975 1.217 -6.877 1.00 0.00 C ATOM 429 OE1 GLN A 27 -1.198 0.975 -8.058 1.00 0.00 O ATOM 430 NE2 GLN A 27 -1.845 1.911 -6.182 1.00 0.00 N ATOM 0 H GLN A 27 2.624 -1.312 -5.397 1.00 0.00 H new ATOM 0 HA GLN A 27 3.712 0.983 -6.796 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.620 2.124 -7.099 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.494 0.577 -7.912 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.202 -0.331 -5.977 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.322 1.221 -5.172 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.666 2.116 -5.199 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.701 2.246 -6.625 1.00 0.00 H new ATOM 439 N PHE A 28 3.493 2.346 -4.636 1.00 0.00 N ATOM 440 CA PHE A 28 3.574 3.016 -3.327 1.00 0.00 C ATOM 441 C PHE A 28 2.284 3.652 -2.781 1.00 0.00 C ATOM 442 O PHE A 28 1.966 3.517 -1.598 1.00 0.00 O ATOM 443 CB PHE A 28 4.815 3.922 -3.259 1.00 0.00 C ATOM 444 CG PHE A 28 4.800 4.947 -2.139 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.313 4.616 -0.870 1.00 0.00 C ATOM 446 CD2 PHE A 28 4.249 6.225 -2.358 1.00 0.00 C ATOM 447 CE1 PHE A 28 5.274 5.559 0.175 1.00 0.00 C ATOM 448 CE2 PHE A 28 4.204 7.165 -1.312 1.00 0.00 C ATOM 449 CZ PHE A 28 4.718 6.833 -0.046 1.00 0.00 C ATOM 0 H PHE A 28 3.872 2.903 -5.402 1.00 0.00 H new ATOM 0 HA PHE A 28 3.702 2.209 -2.605 1.00 0.00 H new ATOM 0 HB2 PHE A 28 5.699 3.294 -3.145 1.00 0.00 H new ATOM 0 HB3 PHE A 28 4.916 4.446 -4.209 1.00 0.00 H new ATOM 0 HD1 PHE A 28 5.737 3.638 -0.698 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.860 6.484 -3.332 1.00 0.00 H new ATOM 0 HE1 PHE A 28 5.671 5.305 1.147 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.775 8.141 -1.481 1.00 0.00 H new ATOM 0 HZ PHE A 28 4.686 7.555 0.756 1.00 0.00 H new ATOM 459 N GLU A 29 1.526 4.327 -3.648 1.00 0.00 N ATOM 460 CA GLU A 29 0.252 4.971 -3.298 1.00 0.00 C ATOM 461 C GLU A 29 -0.864 3.951 -3.009 1.00 0.00 C ATOM 462 O GLU A 29 -0.962 2.913 -3.671 1.00 0.00 O ATOM 463 CB GLU A 29 -0.121 5.976 -4.406 1.00 0.00 C ATOM 464 CG GLU A 29 -1.546 6.562 -4.402 1.00 0.00 C ATOM 465 CD GLU A 29 -1.935 7.391 -3.157 1.00 0.00 C ATOM 466 OE1 GLU A 29 -1.277 7.293 -2.094 1.00 0.00 O ATOM 467 OE2 GLU A 29 -2.931 8.151 -3.237 1.00 0.00 O ATOM 0 H GLU A 29 1.781 4.445 -4.628 1.00 0.00 H new ATOM 0 HA GLU A 29 0.374 5.517 -2.363 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.582 6.807 -4.353 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.036 5.487 -5.367 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.661 7.192 -5.284 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.255 5.741 -4.503 1.00 0.00 H new ATOM 474 N ARG A 30 -1.726 4.246 -2.029 1.00 0.00 N ATOM 475 CA ARG A 30 -2.796 3.344 -1.575 1.00 0.00 C ATOM 476 C ARG A 30 -3.846 3.095 -2.682 1.00 0.00 C ATOM 477 O ARG A 30 -4.454 4.063 -3.154 1.00 0.00 O ATOM 478 CB ARG A 30 -3.366 3.888 -0.249 1.00 0.00 C ATOM 479 CG ARG A 30 -4.489 3.034 0.365 1.00 0.00 C ATOM 480 CD ARG A 30 -5.886 3.465 -0.105 1.00 0.00 C ATOM 481 NE ARG A 30 -6.710 2.305 -0.482 1.00 0.00 N ATOM 482 CZ ARG A 30 -7.841 1.892 0.055 1.00 0.00 C ATOM 483 NH1 ARG A 30 -8.333 2.371 1.162 1.00 0.00 N ATOM 484 NH2 ARG A 30 -8.506 0.961 -0.554 1.00 0.00 N ATOM 0 H ARG A 30 -1.701 5.130 -1.521 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.399 2.350 -1.371 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.554 3.970 0.473 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.745 4.896 -0.418 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.329 1.988 0.103 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.439 3.102 1.452 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.382 4.022 0.689 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.793 4.139 -0.957 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.360 1.747 -1.261 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.837 3.108 1.664 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.214 2.009 1.527 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.151 0.568 -1.426 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.384 0.622 -0.162 1.00 0.00 H new ATOM 498 N PRO A 31 -4.089 1.836 -3.110 1.00 0.00 N ATOM 499 CA PRO A 31 -5.001 1.508 -4.211 1.00 0.00 C ATOM 500 C PRO A 31 -6.456 1.737 -3.790 1.00 0.00 C ATOM 501 O PRO A 31 -7.004 0.996 -2.973 1.00 0.00 O ATOM 502 CB PRO A 31 -4.710 0.044 -4.563 1.00 0.00 C ATOM 503 CG PRO A 31 -4.189 -0.551 -3.258 1.00 0.00 C ATOM 504 CD PRO A 31 -3.449 0.621 -2.624 1.00 0.00 C ATOM 0 HA PRO A 31 -4.850 2.145 -5.083 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -5.608 -0.470 -4.906 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -3.972 -0.036 -5.361 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.001 -0.908 -2.624 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -3.527 -1.399 -3.436 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -3.499 0.567 -1.536 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -2.394 0.605 -2.896 1.00 0.00 H new ATOM 512 N SER A 32 -7.072 2.805 -4.297 1.00 0.00 N ATOM 513 CA SER A 32 -8.386 3.294 -3.839 1.00 0.00 C ATOM 514 C SER A 32 -9.599 2.618 -4.506 1.00 0.00 C ATOM 515 O SER A 32 -10.742 2.880 -4.117 1.00 0.00 O ATOM 516 CB SER A 32 -8.446 4.817 -3.999 1.00 0.00 C ATOM 517 OG SER A 32 -7.503 5.434 -3.132 1.00 0.00 O ATOM 0 H SER A 32 -6.672 3.367 -5.048 1.00 0.00 H new ATOM 0 HA SER A 32 -8.466 3.017 -2.788 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.236 5.091 -5.033 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.450 5.176 -3.772 1.00 0.00 H new ATOM 0 HG SER A 32 -7.546 6.407 -3.241 1.00 0.00 H new ATOM 523 N GLY A 33 -9.371 1.746 -5.497 1.00 0.00 N ATOM 524 CA GLY A 33 -10.399 1.000 -6.243 1.00 0.00 C ATOM 525 C GLY A 33 -9.834 0.093 -7.339 1.00 0.00 C ATOM 526 O GLY A 33 -10.577 -0.808 -7.785 1.00 0.00 O ATOM 527 OXT GLY A 33 -8.670 0.294 -7.754 1.00 0.00 O ATOM 0 H GLY A 33 -8.426 1.530 -5.816 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -10.973 0.393 -5.543 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -11.093 1.709 -6.694 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1B XYP A 101 13.799 1.833 1.360 1.00 0.00 C HETATM 533 C2B XYP A 101 14.582 2.965 0.651 1.00 0.00 C HETATM 534 C3B XYP A 101 13.791 3.467 -0.569 1.00 0.00 C HETATM 535 C4B XYP A 101 13.454 2.293 -1.506 1.00 0.00 C HETATM 536 C5B XYP A 101 12.728 1.164 -0.752 1.00 0.00 C HETATM 537 O2B XYP A 101 14.794 4.066 1.571 1.00 0.00 O HETATM 538 O3B XYP A 101 14.585 4.444 -1.300 1.00 0.00 O HETATM 539 O4B XYP A 101 12.617 2.783 -2.591 1.00 0.00 O HETATM 540 O5B XYP A 101 13.538 0.745 0.414 1.00 0.00 O HETATM 0 HO4B XYP A 101 12.398 2.043 -3.195 1.00 0.00 H new HETATM 0 HO3B XYP A 101 14.079 4.761 -2.077 1.00 0.00 H new HETATM 0 HO2B XYP A 101 15.291 4.779 1.119 1.00 0.00 H new HETATM 0 H5B2 XYP A 101 11.747 1.506 -0.422 1.00 0.00 H new HETATM 0 H5B1 XYP A 101 12.563 0.316 -1.417 1.00 0.00 H new HETATM 0 H4B XYP A 101 14.383 1.882 -1.902 1.00 0.00 H new HETATM 0 H3B XYP A 101 12.866 3.927 -0.220 1.00 0.00 H new HETATM 0 H2B XYP A 101 15.545 2.575 0.321 1.00 0.00 H new