USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 276 hydrogens (5 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 4 LYS NZ :NH3+ -110:sc= 0.388 (180deg=-0.00701) USER MOD Set 1.2: A 20 TYR OH : rot 8:sc= 0.418 USER MOD Single : A 3 LYS NZ :NH3+ 153:sc= -1.92! (180deg=-3.16!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -162:sc= -0.058 (180deg=-0.409) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.028 F(o=-1.8!,f=-0.028) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0882) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.163) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 14.631 -3.680 4.190 1.00 0.00 C HETATM 2 O ACE A 0 14.363 -3.562 5.387 1.00 0.00 O HETATM 3 CH3 ACE A 0 15.167 -2.514 3.403 1.00 0.00 C HETATM 0 H1 ACE A 0 16.148 -2.766 3.002 1.00 0.00 H new HETATM 0 H2 ACE A 0 14.487 -2.286 2.582 1.00 0.00 H new HETATM 0 H3 ACE A 0 15.254 -1.645 4.055 1.00 0.00 H new ATOM 7 N PRO A 1 14.442 -4.832 3.533 1.00 0.00 N ATOM 8 CA PRO A 1 13.388 -5.011 2.529 1.00 0.00 C ATOM 9 C PRO A 1 12.013 -4.632 3.073 1.00 0.00 C ATOM 10 O PRO A 1 11.517 -5.250 4.019 1.00 0.00 O ATOM 11 CB PRO A 1 13.439 -6.513 2.221 1.00 0.00 C ATOM 12 CG PRO A 1 14.818 -6.941 2.580 1.00 0.00 C ATOM 13 CD PRO A 1 15.254 -6.048 3.715 1.00 0.00 C ATOM 0 HA PRO A 1 13.543 -4.378 1.655 1.00 0.00 H new ATOM 0 HB2 PRO A 1 12.694 -7.059 2.800 1.00 0.00 H new ATOM 0 HB3 PRO A 1 13.229 -6.706 1.169 1.00 0.00 H new ATOM 0 HG2 PRO A 1 14.835 -7.989 2.881 1.00 0.00 H new ATOM 0 HG3 PRO A 1 15.490 -6.843 1.728 1.00 0.00 H new ATOM 0 HD2 PRO A 1 15.069 -6.512 4.684 1.00 0.00 H new ATOM 0 HD3 PRO A 1 16.321 -5.829 3.665 1.00 0.00 H new ATOM 21 N PRO A 2 11.383 -3.601 2.495 1.00 0.00 N ATOM 22 CA PRO A 2 10.064 -3.156 2.925 1.00 0.00 C ATOM 23 C PRO A 2 8.955 -4.047 2.373 1.00 0.00 C ATOM 24 O PRO A 2 9.047 -4.555 1.253 1.00 0.00 O ATOM 25 CB PRO A 2 9.966 -1.738 2.365 1.00 0.00 C ATOM 26 CG PRO A 2 10.904 -1.683 1.204 1.00 0.00 C ATOM 27 CD PRO A 2 11.905 -2.804 1.369 1.00 0.00 C ATOM 0 HA PRO A 2 9.943 -3.197 4.007 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.946 -1.512 2.053 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.238 -1.001 3.121 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.359 -1.792 0.266 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.412 -0.719 1.168 1.00 0.00 H new ATOM 0 HD2 PRO A 2 11.984 -3.403 0.462 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.902 -2.418 1.584 1.00 0.00 H new ATOM 35 N LYS A 3 7.914 -4.238 3.166 1.00 0.00 N ATOM 36 CA LYS A 3 6.816 -5.111 2.782 1.00 0.00 C ATOM 37 C LYS A 3 5.758 -4.332 2.021 1.00 0.00 C ATOM 38 O LYS A 3 5.334 -3.262 2.455 1.00 0.00 O ATOM 39 CB LYS A 3 6.200 -5.756 4.025 1.00 0.00 C ATOM 40 CG LYS A 3 5.048 -6.705 3.727 1.00 0.00 C ATOM 41 CD LYS A 3 4.563 -7.421 4.983 1.00 0.00 C ATOM 42 CE LYS A 3 5.425 -8.633 5.337 1.00 0.00 C ATOM 43 NZ LYS A 3 6.838 -8.277 5.638 1.00 0.00 N ATOM 0 H LYS A 3 7.806 -3.800 4.081 1.00 0.00 H new ATOM 0 HA LYS A 3 7.206 -5.894 2.131 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.977 -6.302 4.561 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.846 -4.970 4.691 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.222 -6.147 3.285 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.366 -7.441 2.989 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.564 -6.722 5.819 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.532 -7.743 4.838 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.992 -9.139 6.200 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.404 -9.341 4.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.245 -8.985 6.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.387 -8.257 4.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.872 -7.340 6.088 1.00 0.00 H new ATOM 57 N LYS A 4 5.341 -4.861 0.884 1.00 0.00 N ATOM 58 CA LYS A 4 4.296 -4.228 0.100 1.00 0.00 C ATOM 59 C LYS A 4 2.946 -4.494 0.752 1.00 0.00 C ATOM 60 O LYS A 4 2.553 -5.650 0.920 1.00 0.00 O ATOM 61 CB LYS A 4 4.311 -4.753 -1.341 1.00 0.00 C ATOM 62 CG LYS A 4 3.224 -4.161 -2.227 1.00 0.00 C ATOM 63 CD LYS A 4 3.267 -4.755 -3.624 1.00 0.00 C ATOM 64 CE LYS A 4 2.061 -4.334 -4.453 1.00 0.00 C ATOM 65 NZ LYS A 4 2.011 -2.865 -4.676 1.00 0.00 N ATOM 0 H LYS A 4 5.709 -5.724 0.484 1.00 0.00 H new ATOM 0 HA LYS A 4 4.473 -3.153 0.068 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.283 -4.539 -1.785 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.200 -5.837 -1.323 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.247 -4.346 -1.781 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.348 -3.080 -2.285 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.182 -4.439 -4.126 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.300 -5.842 -3.556 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.090 -4.844 -5.416 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.148 -4.654 -3.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.222 -2.458 -4.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.905 -2.436 -4.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.871 -2.672 -5.688 1.00 0.00 H new ATOM 79 N PRO A 5 2.222 -3.429 1.141 1.00 0.00 N ATOM 80 CA PRO A 5 0.939 -3.565 1.833 1.00 0.00 C ATOM 81 C PRO A 5 -0.073 -4.352 1.007 1.00 0.00 C ATOM 82 O PRO A 5 0.016 -4.403 -0.223 1.00 0.00 O ATOM 83 CB PRO A 5 0.471 -2.117 2.028 1.00 0.00 C ATOM 84 CG PRO A 5 1.688 -1.275 1.869 1.00 0.00 C ATOM 85 CD PRO A 5 2.591 -2.016 0.927 1.00 0.00 C ATOM 0 HA PRO A 5 1.036 -4.114 2.769 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.289 -1.849 1.294 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.025 -1.979 3.013 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.432 -0.293 1.471 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.177 -1.112 2.830 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.431 -1.711 -0.107 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.642 -1.836 1.153 1.00 0.00 H new ATOM 93 N LYS A 6 -1.018 -4.978 1.690 1.00 0.00 N ATOM 94 CA LYS A 6 -2.037 -5.773 1.027 1.00 0.00 C ATOM 95 C LYS A 6 -3.063 -4.872 0.358 1.00 0.00 C ATOM 96 O LYS A 6 -3.698 -4.044 1.016 1.00 0.00 O ATOM 97 CB LYS A 6 -2.730 -6.692 2.032 1.00 0.00 C ATOM 98 CG LYS A 6 -1.811 -7.727 2.651 1.00 0.00 C ATOM 99 CD LYS A 6 -2.568 -8.625 3.609 1.00 0.00 C ATOM 100 CE LYS A 6 -1.666 -9.685 4.215 1.00 0.00 C ATOM 101 NZ LYS A 6 -2.397 -10.552 5.173 1.00 0.00 N ATOM 0 H LYS A 6 -1.100 -4.950 2.706 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.554 -6.383 0.264 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.164 -6.085 2.826 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.554 -7.203 1.534 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.356 -8.330 1.865 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.000 -7.227 3.180 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.006 -8.022 4.404 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.392 -9.106 3.083 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.242 -10.299 3.420 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.832 -9.203 4.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.746 -11.262 5.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.780 -9.970 5.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.178 -11.032 4.681 1.00 0.00 H new ATOM 115 N LYS A 7 -3.208 -5.025 -0.950 1.00 0.00 N ATOM 116 CA LYS A 7 -4.174 -4.245 -1.704 1.00 0.00 C ATOM 117 C LYS A 7 -5.588 -4.732 -1.416 1.00 0.00 C ATOM 118 O LYS A 7 -5.913 -5.895 -1.660 1.00 0.00 O ATOM 119 CB LYS A 7 -3.900 -4.332 -3.212 1.00 0.00 C ATOM 120 CG LYS A 7 -4.853 -3.486 -4.044 1.00 0.00 C ATOM 121 CD LYS A 7 -4.683 -3.737 -5.533 1.00 0.00 C ATOM 122 CE LYS A 7 -5.720 -2.965 -6.339 1.00 0.00 C ATOM 123 NZ LYS A 7 -7.110 -3.363 -5.983 1.00 0.00 N ATOM 0 H LYS A 7 -2.667 -5.684 -1.511 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.077 -3.205 -1.392 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.876 -4.013 -3.408 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.976 -5.372 -3.529 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.880 -3.706 -3.754 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.681 -2.431 -3.832 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.681 -3.440 -5.843 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.777 -4.803 -5.739 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.593 -1.897 -6.165 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.554 -3.137 -7.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.761 -3.061 -6.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.159 -4.396 -5.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.382 -2.910 -5.087 1.00 0.00 H new ATOM 137 N PRO A 8 -6.440 -3.854 -0.878 1.00 0.00 N ATOM 138 CA PRO A 8 -7.837 -4.170 -0.632 1.00 0.00 C ATOM 139 C PRO A 8 -8.687 -3.980 -1.883 1.00 0.00 C ATOM 140 O PRO A 8 -8.262 -3.333 -2.843 1.00 0.00 O ATOM 141 CB PRO A 8 -8.227 -3.162 0.447 1.00 0.00 C ATOM 142 CG PRO A 8 -7.348 -1.981 0.223 1.00 0.00 C ATOM 143 CD PRO A 8 -6.100 -2.482 -0.453 1.00 0.00 C ATOM 0 HA PRO A 8 -7.991 -5.208 -0.338 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.279 -2.889 0.367 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.080 -3.577 1.444 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.851 -1.238 -0.397 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.106 -1.496 1.169 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.831 -1.857 -1.305 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.249 -2.476 0.228 1.00 0.00 H new ATOM 151 N GLY A 9 -9.872 -4.564 -1.881 1.00 0.00 N ATOM 152 CA GLY A 9 -10.780 -4.389 -2.992 1.00 0.00 C ATOM 153 C GLY A 9 -12.014 -5.247 -2.853 1.00 0.00 C ATOM 154 O GLY A 9 -13.116 -4.833 -3.213 1.00 0.00 O ATOM 0 H GLY A 9 -10.222 -5.157 -1.129 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.073 -3.341 -3.060 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.268 -4.638 -3.922 1.00 0.00 H new ATOM 158 N ASP A 10 -11.829 -6.443 -2.320 1.00 0.00 N ATOM 159 CA ASP A 10 -12.934 -7.367 -2.118 1.00 0.00 C ATOM 160 C ASP A 10 -13.797 -6.899 -0.955 1.00 0.00 C ATOM 161 O ASP A 10 -13.435 -7.084 0.206 1.00 0.00 O ATOM 162 CB ASP A 10 -12.421 -8.785 -1.849 1.00 0.00 C ATOM 163 CG ASP A 10 -11.508 -9.295 -2.945 1.00 0.00 C ATOM 164 OD1 ASP A 10 -10.280 -9.368 -2.715 1.00 0.00 O ATOM 165 OD2 ASP A 10 -12.008 -9.621 -4.043 1.00 0.00 O ATOM 0 H ASP A 10 -10.922 -6.798 -2.018 1.00 0.00 H new ATOM 0 HA ASP A 10 -13.534 -7.386 -3.028 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -11.885 -8.799 -0.900 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -13.270 -9.461 -1.746 1.00 0.00 H new ATOM 170 N ASN A 11 -14.923 -6.268 -1.283 1.00 0.00 N ATOM 171 CA ASN A 11 -15.858 -5.743 -0.276 1.00 0.00 C ATOM 172 C ASN A 11 -15.222 -4.613 0.531 1.00 0.00 C ATOM 173 O ASN A 11 -15.566 -4.399 1.694 1.00 0.00 O ATOM 174 CB ASN A 11 -16.330 -6.851 0.676 1.00 0.00 C ATOM 175 CG ASN A 11 -17.319 -7.820 0.052 1.00 0.00 C ATOM 176 OD1 ASN A 11 -17.182 -8.079 -1.238 1.00 0.00 O flip ATOM 177 ND2 ASN A 11 -18.193 -8.350 0.739 1.00 0.00 N flip ATOM 0 H ASN A 11 -15.216 -6.104 -2.246 1.00 0.00 H new ATOM 0 HA ASN A 11 -16.721 -5.350 -0.814 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.462 -7.409 1.027 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -16.789 -6.392 1.552 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -18.268 -8.125 1.731 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -18.842 -9.014 0.316 1.00 0.00 H new ATOM 184 N ALA A 12 -14.309 -3.878 -0.090 1.00 0.00 N ATOM 185 CA ALA A 12 -13.630 -2.780 0.586 1.00 0.00 C ATOM 186 C ALA A 12 -14.140 -1.437 0.090 1.00 0.00 C ATOM 187 O ALA A 12 -14.593 -1.314 -1.051 1.00 0.00 O ATOM 188 CB ALA A 12 -12.125 -2.879 0.392 1.00 0.00 C ATOM 0 H ALA A 12 -14.022 -4.021 -1.058 1.00 0.00 H new ATOM 0 HA ALA A 12 -13.848 -2.856 1.651 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.637 -2.050 0.904 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -11.766 -3.822 0.804 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -11.892 -2.836 -0.672 1.00 0.00 H new ATOM 194 N THR A 13 -14.070 -0.438 0.952 1.00 0.00 N ATOM 195 CA THR A 13 -14.533 0.894 0.617 1.00 0.00 C ATOM 196 C THR A 13 -13.464 1.658 -0.159 1.00 0.00 C ATOM 197 O THR A 13 -12.276 1.340 -0.062 1.00 0.00 O ATOM 198 CB THR A 13 -14.901 1.682 1.886 1.00 0.00 C ATOM 199 OG1 THR A 13 -13.766 1.770 2.757 1.00 0.00 O ATOM 200 CG2 THR A 13 -16.057 1.017 2.614 1.00 0.00 C ATOM 0 H THR A 13 -13.694 -0.527 1.896 1.00 0.00 H new ATOM 0 HA THR A 13 -15.421 0.787 -0.006 1.00 0.00 H new ATOM 0 HB THR A 13 -15.206 2.686 1.590 1.00 0.00 H new ATOM 0 HG1 THR A 13 -14.009 2.275 3.561 1.00 0.00 H new ATOM 0 HG21 THR A 13 -16.302 1.590 3.508 1.00 0.00 H new ATOM 0 HG22 THR A 13 -16.927 0.979 1.958 1.00 0.00 H new ATOM 0 HG23 THR A 13 -15.773 0.004 2.898 1.00 0.00 H new ATOM 208 N PRO A 14 -13.864 2.658 -0.960 1.00 0.00 N ATOM 209 CA PRO A 14 -12.918 3.541 -1.653 1.00 0.00 C ATOM 210 C PRO A 14 -11.936 4.200 -0.688 1.00 0.00 C ATOM 211 O PRO A 14 -10.779 4.441 -1.033 1.00 0.00 O ATOM 212 CB PRO A 14 -13.825 4.589 -2.299 1.00 0.00 C ATOM 213 CG PRO A 14 -15.116 3.887 -2.493 1.00 0.00 C ATOM 214 CD PRO A 14 -15.263 2.986 -1.296 1.00 0.00 C ATOM 0 HA PRO A 14 -12.296 3.001 -2.367 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -13.940 5.464 -1.659 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -13.416 4.939 -3.247 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -15.943 4.595 -2.556 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -15.116 3.313 -3.420 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.770 3.488 -0.472 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.843 2.093 -1.530 1.00 0.00 H new ATOM 222 N GLU A 15 -12.403 4.473 0.529 1.00 0.00 N ATOM 223 CA GLU A 15 -11.560 5.057 1.563 1.00 0.00 C ATOM 224 C GLU A 15 -10.435 4.092 1.932 1.00 0.00 C ATOM 225 O GLU A 15 -9.301 4.504 2.188 1.00 0.00 O ATOM 226 CB GLU A 15 -12.390 5.393 2.807 1.00 0.00 C ATOM 227 CG GLU A 15 -11.608 6.137 3.877 1.00 0.00 C ATOM 228 CD GLU A 15 -11.297 7.566 3.484 1.00 0.00 C ATOM 229 OE1 GLU A 15 -11.967 8.483 4.000 1.00 0.00 O ATOM 230 OE2 GLU A 15 -10.383 7.783 2.659 1.00 0.00 O ATOM 0 H GLU A 15 -13.364 4.297 0.821 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.125 5.978 1.174 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.247 5.997 2.509 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.783 4.469 3.232 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -12.179 6.136 4.806 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -10.676 5.608 4.075 1.00 0.00 H new ATOM 237 N LYS A 16 -10.755 2.803 1.935 1.00 0.00 N ATOM 238 CA LYS A 16 -9.782 1.767 2.235 1.00 0.00 C ATOM 239 C LYS A 16 -8.735 1.703 1.128 1.00 0.00 C ATOM 240 O LYS A 16 -7.547 1.516 1.387 1.00 0.00 O ATOM 241 CB LYS A 16 -10.497 0.420 2.398 1.00 0.00 C ATOM 242 CG LYS A 16 -9.574 -0.756 2.687 1.00 0.00 C ATOM 243 CD LYS A 16 -8.854 -0.596 4.016 1.00 0.00 C ATOM 244 CE LYS A 16 -7.970 -1.798 4.323 1.00 0.00 C ATOM 245 NZ LYS A 16 -7.228 -1.629 5.599 1.00 0.00 N ATOM 0 H LYS A 16 -11.690 2.451 1.731 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.273 2.001 3.170 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -11.222 0.504 3.208 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.059 0.209 1.488 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.154 -1.679 2.697 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.841 -0.848 1.885 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.245 0.308 3.994 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.586 -0.468 4.814 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.585 -2.696 4.377 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.261 -1.945 3.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.638 -2.468 5.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.622 -0.786 5.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.904 -1.514 6.381 1.00 0.00 H new ATOM 259 N LEU A 17 -9.184 1.879 -0.107 1.00 0.00 N ATOM 260 CA LEU A 17 -8.279 1.920 -1.250 1.00 0.00 C ATOM 261 C LEU A 17 -7.392 3.155 -1.194 1.00 0.00 C ATOM 262 O LEU A 17 -6.193 3.071 -1.444 1.00 0.00 O ATOM 263 CB LEU A 17 -9.047 1.894 -2.575 1.00 0.00 C ATOM 264 CG LEU A 17 -9.339 0.504 -3.151 1.00 0.00 C ATOM 265 CD1 LEU A 17 -8.047 -0.278 -3.339 1.00 0.00 C ATOM 266 CD2 LEU A 17 -10.310 -0.261 -2.267 1.00 0.00 C ATOM 0 H LEU A 17 -10.169 1.996 -0.344 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.653 1.029 -1.198 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.994 2.414 -2.434 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.479 2.460 -3.313 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.808 0.633 -4.127 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.274 -1.262 -3.749 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.393 0.259 -4.026 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.547 -0.392 -2.377 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.499 -1.243 -2.700 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.881 -0.379 -1.272 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.248 0.290 -2.194 1.00 0.00 H new ATOM 278 N ALA A 18 -7.986 4.296 -0.861 1.00 0.00 N ATOM 279 CA ALA A 18 -7.242 5.541 -0.748 1.00 0.00 C ATOM 280 C ALA A 18 -6.156 5.417 0.309 1.00 0.00 C ATOM 281 O ALA A 18 -5.054 5.948 0.155 1.00 0.00 O ATOM 282 CB ALA A 18 -8.180 6.686 -0.415 1.00 0.00 C ATOM 0 H ALA A 18 -8.983 4.382 -0.665 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.766 5.750 -1.706 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.610 7.611 -0.333 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.925 6.787 -1.204 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.680 6.483 0.532 1.00 0.00 H new ATOM 288 N ALA A 19 -6.479 4.702 1.380 1.00 0.00 N ATOM 289 CA ALA A 19 -5.516 4.415 2.425 1.00 0.00 C ATOM 290 C ALA A 19 -4.358 3.605 1.866 1.00 0.00 C ATOM 291 O ALA A 19 -3.192 3.901 2.140 1.00 0.00 O ATOM 292 CB ALA A 19 -6.181 3.667 3.567 1.00 0.00 C ATOM 0 H ALA A 19 -7.407 4.311 1.544 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.128 5.359 2.809 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.445 3.459 4.343 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.984 4.276 3.982 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.592 2.728 3.196 1.00 0.00 H new ATOM 298 N TYR A 20 -4.687 2.595 1.065 1.00 0.00 N ATOM 299 CA TYR A 20 -3.676 1.761 0.437 1.00 0.00 C ATOM 300 C TYR A 20 -2.822 2.572 -0.524 1.00 0.00 C ATOM 301 O TYR A 20 -1.613 2.393 -0.583 1.00 0.00 O ATOM 302 CB TYR A 20 -4.301 0.593 -0.318 1.00 0.00 C ATOM 303 CG TYR A 20 -3.264 -0.266 -1.005 1.00 0.00 C ATOM 304 CD1 TYR A 20 -2.526 -1.187 -0.284 1.00 0.00 C ATOM 305 CD2 TYR A 20 -3.012 -0.141 -2.367 1.00 0.00 C ATOM 306 CE1 TYR A 20 -1.566 -1.964 -0.895 1.00 0.00 C ATOM 307 CE2 TYR A 20 -2.051 -0.919 -2.986 1.00 0.00 C ATOM 308 CZ TYR A 20 -1.330 -1.829 -2.242 1.00 0.00 C ATOM 309 OH TYR A 20 -0.371 -2.613 -2.843 1.00 0.00 O ATOM 0 H TYR A 20 -5.647 2.337 0.838 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.050 1.368 1.238 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.875 -0.020 0.376 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.002 0.976 -1.060 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.705 -1.299 0.775 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.575 0.574 -2.949 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.000 -2.678 -0.316 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.866 -0.815 -4.045 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.048 -3.282 -2.204 1.00 0.00 H new ATOM 319 N GLU A 21 -3.458 3.453 -1.280 1.00 0.00 N ATOM 320 CA GLU A 21 -2.746 4.302 -2.228 1.00 0.00 C ATOM 321 C GLU A 21 -1.704 5.152 -1.504 1.00 0.00 C ATOM 322 O GLU A 21 -0.647 5.467 -2.055 1.00 0.00 O ATOM 323 CB GLU A 21 -3.726 5.201 -2.981 1.00 0.00 C ATOM 324 CG GLU A 21 -4.657 4.453 -3.925 1.00 0.00 C ATOM 325 CD GLU A 21 -3.930 3.850 -5.108 1.00 0.00 C ATOM 326 OE1 GLU A 21 -3.690 4.580 -6.094 1.00 0.00 O ATOM 327 OE2 GLU A 21 -3.603 2.647 -5.068 1.00 0.00 O ATOM 0 H GLU A 21 -4.467 3.600 -1.257 1.00 0.00 H new ATOM 0 HA GLU A 21 -2.236 3.661 -2.947 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.326 5.752 -2.257 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.161 5.937 -3.553 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.166 3.662 -3.375 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.426 5.136 -4.286 1.00 0.00 H new ATOM 334 N LYS A 22 -2.005 5.504 -0.259 1.00 0.00 N ATOM 335 CA LYS A 22 -1.070 6.241 0.571 1.00 0.00 C ATOM 336 C LYS A 22 0.035 5.311 1.070 1.00 0.00 C ATOM 337 O LYS A 22 1.211 5.675 1.069 1.00 0.00 O ATOM 338 CB LYS A 22 -1.801 6.902 1.747 1.00 0.00 C ATOM 339 CG LYS A 22 -0.895 7.709 2.669 1.00 0.00 C ATOM 340 CD LYS A 22 -0.144 8.805 1.919 1.00 0.00 C ATOM 341 CE LYS A 22 -1.082 9.858 1.342 1.00 0.00 C ATOM 342 NZ LYS A 22 -1.793 10.621 2.402 1.00 0.00 N ATOM 0 H LYS A 22 -2.893 5.288 0.195 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.613 7.029 -0.028 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.579 7.557 1.355 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.300 6.129 2.331 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.493 8.157 3.463 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.179 7.042 3.148 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.565 9.284 2.594 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.437 8.358 1.112 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.512 10.549 0.721 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.812 9.375 0.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.286 11.431 1.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.485 10.002 2.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.106 10.964 3.103 1.00 0.00 H new ATOM 356 N GLU A 23 -0.350 4.097 1.462 1.00 0.00 N ATOM 357 CA GLU A 23 0.613 3.090 1.902 1.00 0.00 C ATOM 358 C GLU A 23 1.540 2.723 0.751 1.00 0.00 C ATOM 359 O GLU A 23 2.731 2.484 0.942 1.00 0.00 O ATOM 360 CB GLU A 23 -0.100 1.828 2.405 1.00 0.00 C ATOM 361 CG GLU A 23 -1.061 2.069 3.557 1.00 0.00 C ATOM 362 CD GLU A 23 -1.734 0.797 4.031 1.00 0.00 C ATOM 363 OE1 GLU A 23 -2.577 0.249 3.291 1.00 0.00 O ATOM 364 OE2 GLU A 23 -1.435 0.349 5.159 1.00 0.00 O ATOM 0 H GLU A 23 -1.322 3.788 1.484 1.00 0.00 H new ATOM 0 HA GLU A 23 1.193 3.512 2.723 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.649 1.381 1.577 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.650 1.102 2.719 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.520 2.521 4.388 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.822 2.784 3.246 1.00 0.00 H new ATOM 371 N LEU A 24 0.972 2.685 -0.446 1.00 0.00 N ATOM 372 CA LEU A 24 1.718 2.391 -1.654 1.00 0.00 C ATOM 373 C LEU A 24 2.744 3.478 -1.909 1.00 0.00 C ATOM 374 O LEU A 24 3.898 3.192 -2.208 1.00 0.00 O ATOM 375 CB LEU A 24 0.772 2.271 -2.854 1.00 0.00 C ATOM 376 CG LEU A 24 1.437 1.838 -4.162 1.00 0.00 C ATOM 377 CD1 LEU A 24 2.099 0.478 -4.006 1.00 0.00 C ATOM 378 CD2 LEU A 24 0.418 1.812 -5.287 1.00 0.00 C ATOM 0 H LEU A 24 -0.021 2.858 -0.604 1.00 0.00 H new ATOM 0 HA LEU A 24 2.233 1.439 -1.521 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.012 1.555 -2.609 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.287 3.234 -3.012 1.00 0.00 H new ATOM 0 HG LEU A 24 2.211 2.564 -4.412 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.565 0.190 -4.948 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.859 0.530 -3.226 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.348 -0.263 -3.732 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.905 1.502 -6.212 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.377 1.108 -5.042 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.007 2.808 -5.416 1.00 0.00 H new ATOM 390 N ALA A 25 2.320 4.725 -1.765 1.00 0.00 N ATOM 391 CA ALA A 25 3.209 5.859 -1.956 1.00 0.00 C ATOM 392 C ALA A 25 4.367 5.803 -0.969 1.00 0.00 C ATOM 393 O ALA A 25 5.521 6.035 -1.335 1.00 0.00 O ATOM 394 CB ALA A 25 2.440 7.156 -1.800 1.00 0.00 C ATOM 0 H ALA A 25 1.363 4.976 -1.516 1.00 0.00 H new ATOM 0 HA ALA A 25 3.619 5.815 -2.965 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.115 7.999 -1.945 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.643 7.198 -2.542 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.008 7.205 -0.800 1.00 0.00 H new ATOM 400 N ALA A 26 4.050 5.472 0.277 1.00 0.00 N ATOM 401 CA ALA A 26 5.060 5.337 1.314 1.00 0.00 C ATOM 402 C ALA A 26 5.990 4.170 1.006 1.00 0.00 C ATOM 403 O ALA A 26 7.205 4.259 1.198 1.00 0.00 O ATOM 404 CB ALA A 26 4.400 5.152 2.671 1.00 0.00 C ATOM 0 H ALA A 26 3.097 5.292 0.592 1.00 0.00 H new ATOM 0 HA ALA A 26 5.655 6.250 1.340 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.168 5.052 3.438 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.775 6.017 2.893 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.783 4.254 2.656 1.00 0.00 H new ATOM 410 N TYR A 27 5.407 3.082 0.512 1.00 0.00 N ATOM 411 CA TYR A 27 6.169 1.900 0.146 1.00 0.00 C ATOM 412 C TYR A 27 7.102 2.190 -1.020 1.00 0.00 C ATOM 413 O TYR A 27 8.281 1.852 -0.972 1.00 0.00 O ATOM 414 CB TYR A 27 5.236 0.740 -0.209 1.00 0.00 C ATOM 415 CG TYR A 27 5.970 -0.453 -0.774 1.00 0.00 C ATOM 416 CD1 TYR A 27 5.997 -0.691 -2.140 1.00 0.00 C ATOM 417 CD2 TYR A 27 6.653 -1.324 0.060 1.00 0.00 C ATOM 418 CE1 TYR A 27 6.686 -1.768 -2.661 1.00 0.00 C ATOM 419 CE2 TYR A 27 7.342 -2.406 -0.453 1.00 0.00 C ATOM 420 CZ TYR A 27 7.359 -2.623 -1.813 1.00 0.00 C ATOM 421 OH TYR A 27 8.051 -3.699 -2.323 1.00 0.00 O ATOM 0 H TYR A 27 4.402 2.998 0.356 1.00 0.00 H new ATOM 0 HA TYR A 27 6.771 1.616 1.009 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.689 0.435 0.683 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.498 1.083 -0.934 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.471 -0.024 -2.806 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.647 -1.154 1.127 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.698 -1.940 -3.727 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.865 -3.079 0.210 1.00 0.00 H new ATOM 0 HH TYR A 27 8.468 -4.197 -1.589 1.00 0.00 H new ATOM 431 N GLU A 28 6.571 2.821 -2.062 1.00 0.00 N ATOM 432 CA GLU A 28 7.358 3.137 -3.249 1.00 0.00 C ATOM 433 C GLU A 28 8.525 4.051 -2.889 1.00 0.00 C ATOM 434 O GLU A 28 9.589 3.993 -3.504 1.00 0.00 O ATOM 435 CB GLU A 28 6.484 3.799 -4.317 1.00 0.00 C ATOM 436 CG GLU A 28 5.391 2.894 -4.875 1.00 0.00 C ATOM 437 CD GLU A 28 5.941 1.685 -5.603 1.00 0.00 C ATOM 438 OE1 GLU A 28 6.820 1.861 -6.472 1.00 0.00 O ATOM 439 OE2 GLU A 28 5.477 0.560 -5.332 1.00 0.00 O ATOM 0 H GLU A 28 5.598 3.124 -2.109 1.00 0.00 H new ATOM 0 HA GLU A 28 7.753 2.204 -3.652 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.021 4.690 -3.892 1.00 0.00 H new ATOM 0 HB3 GLU A 28 7.120 4.131 -5.137 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.751 2.560 -4.058 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.764 3.468 -5.557 1.00 0.00 H new ATOM 446 N LYS A 29 8.319 4.881 -1.872 1.00 0.00 N ATOM 447 CA LYS A 29 9.365 5.759 -1.368 1.00 0.00 C ATOM 448 C LYS A 29 10.510 4.922 -0.801 1.00 0.00 C ATOM 449 O LYS A 29 11.684 5.161 -1.094 1.00 0.00 O ATOM 450 CB LYS A 29 8.793 6.685 -0.286 1.00 0.00 C ATOM 451 CG LYS A 29 9.775 7.732 0.226 1.00 0.00 C ATOM 452 CD LYS A 29 10.188 8.712 -0.865 1.00 0.00 C ATOM 453 CE LYS A 29 11.109 9.794 -0.321 1.00 0.00 C ATOM 454 NZ LYS A 29 12.362 9.229 0.247 1.00 0.00 N ATOM 0 H LYS A 29 7.430 4.963 -1.379 1.00 0.00 H new ATOM 0 HA LYS A 29 9.747 6.372 -2.185 1.00 0.00 H new ATOM 0 HB2 LYS A 29 7.915 7.192 -0.685 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.456 6.078 0.554 1.00 0.00 H new ATOM 0 HG2 LYS A 29 9.322 8.280 1.052 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.661 7.235 0.621 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.692 8.174 -1.668 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.300 9.172 -1.298 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.357 10.494 -1.119 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.586 10.361 0.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 13.036 9.998 0.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.148 8.733 1.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.780 8.560 -0.431 1.00 0.00 H new ATOM 468 N GLU A 30 10.156 3.937 0.014 1.00 0.00 N ATOM 469 CA GLU A 30 11.134 3.022 0.587 1.00 0.00 C ATOM 470 C GLU A 30 11.733 2.122 -0.489 1.00 0.00 C ATOM 471 O GLU A 30 12.909 1.761 -0.429 1.00 0.00 O ATOM 472 CB GLU A 30 10.488 2.170 1.681 1.00 0.00 C ATOM 473 CG GLU A 30 9.945 2.983 2.841 1.00 0.00 C ATOM 474 CD GLU A 30 9.191 2.134 3.839 1.00 0.00 C ATOM 475 OE1 GLU A 30 9.841 1.499 4.694 1.00 0.00 O ATOM 476 OE2 GLU A 30 7.945 2.111 3.783 1.00 0.00 O ATOM 0 H GLU A 30 9.193 3.751 0.294 1.00 0.00 H new ATOM 0 HA GLU A 30 11.936 3.616 1.026 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.677 1.587 1.245 1.00 0.00 H new ATOM 0 HB3 GLU A 30 11.223 1.459 2.059 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.770 3.486 3.346 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.284 3.761 2.458 1.00 0.00 H new ATOM 483 N LEU A 31 10.908 1.762 -1.462 1.00 0.00 N ATOM 484 CA LEU A 31 11.328 0.905 -2.565 1.00 0.00 C ATOM 485 C LEU A 31 12.395 1.588 -3.410 1.00 0.00 C ATOM 486 O LEU A 31 13.357 0.955 -3.841 1.00 0.00 O ATOM 487 CB LEU A 31 10.126 0.541 -3.442 1.00 0.00 C ATOM 488 CG LEU A 31 10.394 -0.526 -4.498 1.00 0.00 C ATOM 489 CD1 LEU A 31 10.769 -1.841 -3.841 1.00 0.00 C ATOM 490 CD2 LEU A 31 9.177 -0.698 -5.386 1.00 0.00 C ATOM 0 H LEU A 31 9.932 2.054 -1.511 1.00 0.00 H new ATOM 0 HA LEU A 31 11.752 -0.005 -2.142 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.317 0.197 -2.798 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.774 1.444 -3.941 1.00 0.00 H new ATOM 0 HG LEU A 31 11.232 -0.205 -5.117 1.00 0.00 H new ATOM 0 HD11 LEU A 31 10.957 -2.591 -4.609 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.668 -1.704 -3.240 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.952 -2.174 -3.201 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.379 -1.462 -6.136 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.324 -1.002 -4.779 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.952 0.246 -5.881 1.00 0.00 H new ATOM 502 N ALA A 32 12.222 2.885 -3.630 1.00 0.00 N ATOM 503 CA ALA A 32 13.171 3.670 -4.405 1.00 0.00 C ATOM 504 C ALA A 32 14.548 3.672 -3.752 1.00 0.00 C ATOM 505 O ALA A 32 15.571 3.682 -4.435 1.00 0.00 O ATOM 506 CB ALA A 32 12.659 5.089 -4.566 1.00 0.00 C ATOM 0 H ALA A 32 11.426 3.418 -3.279 1.00 0.00 H new ATOM 0 HA ALA A 32 13.270 3.213 -5.389 1.00 0.00 H new ATOM 0 HB1 ALA A 32 13.375 5.670 -5.147 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.700 5.073 -5.083 1.00 0.00 H new ATOM 0 HB3 ALA A 32 12.534 5.544 -3.584 1.00 0.00 H new ATOM 512 N ALA A 33 14.566 3.645 -2.427 1.00 0.00 N ATOM 513 CA ALA A 33 15.812 3.643 -1.676 1.00 0.00 C ATOM 514 C ALA A 33 16.315 2.221 -1.445 1.00 0.00 C ATOM 515 O ALA A 33 17.314 2.001 -0.757 1.00 0.00 O ATOM 516 CB ALA A 33 15.610 4.354 -0.352 1.00 0.00 C ATOM 0 H ALA A 33 13.727 3.624 -1.848 1.00 0.00 H new ATOM 0 HA ALA A 33 16.567 4.171 -2.258 1.00 0.00 H new ATOM 0 HB1 ALA A 33 16.545 4.351 0.209 1.00 0.00 H new ATOM 0 HB2 ALA A 33 15.300 5.383 -0.535 1.00 0.00 H new ATOM 0 HB3 ALA A 33 14.840 3.840 0.223 1.00 0.00 H new ATOM 522 N TYR A 34 15.616 1.255 -2.017 1.00 0.00 N ATOM 523 CA TYR A 34 15.995 -0.140 -1.895 1.00 0.00 C ATOM 524 C TYR A 34 16.491 -0.666 -3.236 1.00 0.00 C ATOM 525 O TYR A 34 15.914 -0.367 -4.282 1.00 0.00 O ATOM 526 CB TYR A 34 14.800 -0.962 -1.403 1.00 0.00 C ATOM 527 CG TYR A 34 15.089 -2.435 -1.257 1.00 0.00 C ATOM 528 CD1 TYR A 34 14.454 -3.365 -2.067 1.00 0.00 C ATOM 529 CD2 TYR A 34 16.001 -2.894 -0.318 1.00 0.00 C ATOM 530 CE1 TYR A 34 14.719 -4.712 -1.944 1.00 0.00 C ATOM 531 CE2 TYR A 34 16.273 -4.242 -0.189 1.00 0.00 C ATOM 532 CZ TYR A 34 15.629 -5.147 -1.005 1.00 0.00 C ATOM 533 OH TYR A 34 15.891 -6.490 -0.881 1.00 0.00 O ATOM 0 H TYR A 34 14.777 1.415 -2.574 1.00 0.00 H new ATOM 0 HA TYR A 34 16.803 -0.230 -1.169 1.00 0.00 H new ATOM 0 HB2 TYR A 34 14.473 -0.569 -0.440 1.00 0.00 H new ATOM 0 HB3 TYR A 34 13.971 -0.832 -2.099 1.00 0.00 H new ATOM 0 HD1 TYR A 34 13.741 -3.028 -2.805 1.00 0.00 H new ATOM 0 HD2 TYR A 34 16.506 -2.186 0.322 1.00 0.00 H new ATOM 0 HE1 TYR A 34 14.215 -5.424 -2.581 1.00 0.00 H new ATOM 0 HE2 TYR A 34 16.986 -4.585 0.547 1.00 0.00 H new ATOM 0 HH TYR A 34 16.556 -6.630 -0.175 1.00 0.00 H new HETATM 543 N NH2 A 35 17.578 -1.419 -3.211 1.00 0.00 N TER 546 NH2 A 35