USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=9 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+ 158:sc= 1.69 (180deg=0.0199) USER MOD Set 1.2: A 20 TYR OH : rot 30:sc= 1.05 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -104:sc= 0.766 (180deg=-0.158) USER MOD Single : A 7 LYS NZ :NH3+ -164:sc= -0.0652 (180deg=-0.337) USER MOD Single : A 11 ASN : amide:sc=-0.00823 K(o=-0.0082,f=-2.7!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00354 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -160:sc= -0.0928 (180deg=-0.481) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -138:sc= -1.42 (180deg=-3.68!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 14.679 -4.657 3.638 1.00 0.00 C HETATM 2 O ACE A 0 14.517 -5.013 4.807 1.00 0.00 O HETATM 3 CH3 ACE A 0 15.196 -3.281 3.316 1.00 0.00 C HETATM 0 H1 ACE A 0 16.129 -3.364 2.758 1.00 0.00 H new HETATM 0 H2 ACE A 0 14.460 -2.747 2.715 1.00 0.00 H new HETATM 0 H3 ACE A 0 15.374 -2.734 4.242 1.00 0.00 H new ATOM 7 N PRO A 1 14.405 -5.469 2.606 1.00 0.00 N ATOM 8 CA PRO A 1 13.356 -5.183 1.622 1.00 0.00 C ATOM 9 C PRO A 1 11.996 -4.996 2.286 1.00 0.00 C ATOM 10 O PRO A 1 11.545 -5.856 3.043 1.00 0.00 O ATOM 11 CB PRO A 1 13.337 -6.436 0.736 1.00 0.00 C ATOM 12 CG PRO A 1 14.664 -7.079 0.928 1.00 0.00 C ATOM 13 CD PRO A 1 15.097 -6.739 2.331 1.00 0.00 C ATOM 0 HA PRO A 1 13.552 -4.262 1.074 1.00 0.00 H new ATOM 0 HB2 PRO A 1 12.530 -7.109 1.025 1.00 0.00 H new ATOM 0 HB3 PRO A 1 13.175 -6.175 -0.310 1.00 0.00 H new ATOM 0 HG2 PRO A 1 14.597 -8.158 0.792 1.00 0.00 H new ATOM 0 HG3 PRO A 1 15.385 -6.710 0.198 1.00 0.00 H new ATOM 0 HD2 PRO A 1 14.808 -7.515 3.039 1.00 0.00 H new ATOM 0 HD3 PRO A 1 16.179 -6.630 2.402 1.00 0.00 H new ATOM 21 N PRO A 2 11.332 -3.864 2.027 1.00 0.00 N ATOM 22 CA PRO A 2 10.010 -3.595 2.588 1.00 0.00 C ATOM 23 C PRO A 2 8.921 -4.394 1.879 1.00 0.00 C ATOM 24 O PRO A 2 9.030 -4.687 0.687 1.00 0.00 O ATOM 25 CB PRO A 2 9.821 -2.096 2.360 1.00 0.00 C ATOM 26 CG PRO A 2 10.709 -1.742 1.214 1.00 0.00 C ATOM 27 CD PRO A 2 11.816 -2.766 1.170 1.00 0.00 C ATOM 0 HA PRO A 2 9.939 -3.882 3.637 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.780 -1.863 2.134 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.088 -1.528 3.251 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.148 -1.742 0.279 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.118 -0.740 1.340 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.001 -3.108 0.152 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.754 -2.354 1.543 1.00 0.00 H new ATOM 35 N LYS A 3 7.883 -4.753 2.616 1.00 0.00 N ATOM 36 CA LYS A 3 6.776 -5.504 2.053 1.00 0.00 C ATOM 37 C LYS A 3 5.718 -4.542 1.526 1.00 0.00 C ATOM 38 O LYS A 3 5.518 -3.467 2.088 1.00 0.00 O ATOM 39 CB LYS A 3 6.163 -6.430 3.110 1.00 0.00 C ATOM 40 CG LYS A 3 5.028 -7.295 2.584 1.00 0.00 C ATOM 41 CD LYS A 3 4.377 -8.104 3.694 1.00 0.00 C ATOM 42 CE LYS A 3 3.193 -8.898 3.170 1.00 0.00 C ATOM 43 NZ LYS A 3 2.474 -9.618 4.254 1.00 0.00 N ATOM 0 H LYS A 3 7.785 -4.535 3.608 1.00 0.00 H new ATOM 0 HA LYS A 3 7.148 -6.116 1.231 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.944 -7.076 3.511 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.793 -5.826 3.938 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.279 -6.662 2.107 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.410 -7.970 1.818 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.109 -8.783 4.131 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.047 -7.436 4.490 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.502 -8.224 2.663 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.540 -9.616 2.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.674 -10.146 3.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.125 -10.281 4.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.119 -8.932 4.950 1.00 0.00 H new ATOM 57 N LYS A 4 5.057 -4.915 0.440 1.00 0.00 N ATOM 58 CA LYS A 4 4.003 -4.087 -0.124 1.00 0.00 C ATOM 59 C LYS A 4 2.800 -4.092 0.818 1.00 0.00 C ATOM 60 O LYS A 4 2.425 -5.149 1.327 1.00 0.00 O ATOM 61 CB LYS A 4 3.600 -4.609 -1.507 1.00 0.00 C ATOM 62 CG LYS A 4 2.629 -3.703 -2.248 1.00 0.00 C ATOM 63 CD LYS A 4 2.041 -4.394 -3.466 1.00 0.00 C ATOM 64 CE LYS A 4 1.084 -5.513 -3.069 1.00 0.00 C ATOM 65 NZ LYS A 4 -0.071 -4.999 -2.284 1.00 0.00 N ATOM 0 H LYS A 4 5.232 -5.783 -0.066 1.00 0.00 H new ATOM 0 HA LYS A 4 4.367 -3.066 -0.238 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.497 -4.736 -2.112 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.149 -5.595 -1.395 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.825 -3.402 -1.576 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.143 -2.793 -2.558 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.513 -3.664 -4.080 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.846 -4.802 -4.077 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.720 -6.015 -3.965 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.620 -6.258 -2.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.862 -5.672 -2.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.208 -4.887 -1.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.368 -4.078 -2.666 1.00 0.00 H new ATOM 79 N PRO A 5 2.191 -2.920 1.071 1.00 0.00 N ATOM 80 CA PRO A 5 1.056 -2.798 1.994 1.00 0.00 C ATOM 81 C PRO A 5 -0.111 -3.718 1.647 1.00 0.00 C ATOM 82 O PRO A 5 -0.253 -4.180 0.505 1.00 0.00 O ATOM 83 CB PRO A 5 0.630 -1.330 1.865 1.00 0.00 C ATOM 84 CG PRO A 5 1.288 -0.833 0.628 1.00 0.00 C ATOM 85 CD PRO A 5 2.560 -1.616 0.503 1.00 0.00 C ATOM 0 HA PRO A 5 1.345 -3.089 3.004 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.454 -1.241 1.796 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.943 -0.753 2.735 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.649 -0.982 -0.242 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.491 0.236 0.695 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.882 -1.702 -0.535 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.378 -1.151 1.053 1.00 0.00 H new ATOM 93 N LYS A 6 -0.932 -3.969 2.658 1.00 0.00 N ATOM 94 CA LYS A 6 -2.101 -4.833 2.546 1.00 0.00 C ATOM 95 C LYS A 6 -3.040 -4.383 1.428 1.00 0.00 C ATOM 96 O LYS A 6 -3.483 -3.237 1.398 1.00 0.00 O ATOM 97 CB LYS A 6 -2.843 -4.841 3.885 1.00 0.00 C ATOM 98 CG LYS A 6 -3.125 -3.443 4.420 1.00 0.00 C ATOM 99 CD LYS A 6 -3.726 -3.476 5.812 1.00 0.00 C ATOM 100 CE LYS A 6 -3.730 -2.090 6.444 1.00 0.00 C ATOM 101 NZ LYS A 6 -4.398 -1.078 5.581 1.00 0.00 N ATOM 0 H LYS A 6 -0.804 -3.574 3.590 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.762 -5.838 2.296 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.786 -5.376 3.768 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.253 -5.392 4.617 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.199 -2.869 4.439 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.806 -2.927 3.743 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.745 -3.858 5.762 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.158 -4.163 6.440 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.237 -2.134 7.408 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.704 -1.778 6.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.678 -0.482 5.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.961 -1.561 4.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.022 -0.483 6.163 1.00 0.00 H new ATOM 115 N LYS A 7 -3.330 -5.297 0.513 1.00 0.00 N ATOM 116 CA LYS A 7 -4.254 -5.027 -0.577 1.00 0.00 C ATOM 117 C LYS A 7 -5.690 -5.285 -0.127 1.00 0.00 C ATOM 118 O LYS A 7 -6.046 -6.417 0.207 1.00 0.00 O ATOM 119 CB LYS A 7 -3.923 -5.903 -1.796 1.00 0.00 C ATOM 120 CG LYS A 7 -4.950 -5.800 -2.915 1.00 0.00 C ATOM 121 CD LYS A 7 -4.596 -6.696 -4.097 1.00 0.00 C ATOM 122 CE LYS A 7 -3.367 -6.193 -4.846 1.00 0.00 C ATOM 123 NZ LYS A 7 -3.591 -4.848 -5.440 1.00 0.00 N ATOM 0 H LYS A 7 -2.935 -6.238 0.505 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.152 -3.980 -0.862 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.945 -5.618 -2.184 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.848 -6.943 -1.477 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.933 -6.076 -2.532 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.018 -4.765 -3.251 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.414 -7.710 -3.742 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.443 -6.745 -4.781 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.518 -6.152 -4.164 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.108 -6.900 -5.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.858 -4.657 -6.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.528 -4.819 -5.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.543 -4.126 -4.693 1.00 0.00 H new ATOM 137 N PRO A 8 -6.521 -4.232 -0.090 1.00 0.00 N ATOM 138 CA PRO A 8 -7.939 -4.352 0.267 1.00 0.00 C ATOM 139 C PRO A 8 -8.700 -5.259 -0.696 1.00 0.00 C ATOM 140 O PRO A 8 -8.440 -5.259 -1.904 1.00 0.00 O ATOM 141 CB PRO A 8 -8.460 -2.912 0.169 1.00 0.00 C ATOM 142 CG PRO A 8 -7.255 -2.048 0.242 1.00 0.00 C ATOM 143 CD PRO A 8 -6.142 -2.838 -0.376 1.00 0.00 C ATOM 0 HA PRO A 8 -8.074 -4.799 1.252 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.001 -2.753 -0.764 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.152 -2.689 0.981 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.413 -1.112 -0.294 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.023 -1.789 1.275 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.064 -2.654 -1.447 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.177 -2.585 0.062 1.00 0.00 H new ATOM 151 N GLY A 9 -9.628 -6.036 -0.156 1.00 0.00 N ATOM 152 CA GLY A 9 -10.429 -6.924 -0.977 1.00 0.00 C ATOM 153 C GLY A 9 -11.496 -6.176 -1.755 1.00 0.00 C ATOM 154 O GLY A 9 -11.606 -4.953 -1.644 1.00 0.00 O ATOM 0 H GLY A 9 -9.842 -6.068 0.841 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.781 -7.457 -1.673 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.902 -7.674 -0.343 1.00 0.00 H new ATOM 158 N ASP A 10 -12.296 -6.905 -2.528 1.00 0.00 N ATOM 159 CA ASP A 10 -13.321 -6.287 -3.376 1.00 0.00 C ATOM 160 C ASP A 10 -14.393 -5.606 -2.531 1.00 0.00 C ATOM 161 O ASP A 10 -15.015 -4.633 -2.961 1.00 0.00 O ATOM 162 CB ASP A 10 -13.970 -7.327 -4.298 1.00 0.00 C ATOM 163 CG ASP A 10 -15.019 -6.721 -5.215 1.00 0.00 C ATOM 164 OD1 ASP A 10 -14.660 -6.260 -6.320 1.00 0.00 O ATOM 165 OD2 ASP A 10 -16.211 -6.705 -4.843 1.00 0.00 O ATOM 0 H ASP A 10 -12.258 -7.923 -2.587 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.828 -5.533 -3.989 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.198 -7.805 -4.901 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.430 -8.108 -3.692 1.00 0.00 H new ATOM 170 N ASN A 11 -14.588 -6.104 -1.317 1.00 0.00 N ATOM 171 CA ASN A 11 -15.621 -5.572 -0.430 1.00 0.00 C ATOM 172 C ASN A 11 -15.175 -4.268 0.225 1.00 0.00 C ATOM 173 O ASN A 11 -15.966 -3.597 0.890 1.00 0.00 O ATOM 174 CB ASN A 11 -16.005 -6.591 0.652 1.00 0.00 C ATOM 175 CG ASN A 11 -14.897 -6.834 1.665 1.00 0.00 C ATOM 176 OD1 ASN A 11 -13.709 -6.733 1.353 1.00 0.00 O ATOM 177 ND2 ASN A 11 -15.278 -7.163 2.888 1.00 0.00 N ATOM 0 H ASN A 11 -14.047 -6.874 -0.922 1.00 0.00 H new ATOM 0 HA ASN A 11 -16.497 -5.370 -1.047 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -16.895 -6.239 1.174 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -16.267 -7.536 0.176 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -14.579 -7.342 3.609 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -16.271 -7.237 3.110 1.00 0.00 H new ATOM 184 N ALA A 12 -13.913 -3.909 0.036 1.00 0.00 N ATOM 185 CA ALA A 12 -13.382 -2.680 0.602 1.00 0.00 C ATOM 186 C ALA A 12 -13.828 -1.479 -0.213 1.00 0.00 C ATOM 187 O ALA A 12 -13.945 -1.553 -1.439 1.00 0.00 O ATOM 188 CB ALA A 12 -11.868 -2.733 0.682 1.00 0.00 C ATOM 0 H ALA A 12 -13.239 -4.452 -0.505 1.00 0.00 H new ATOM 0 HA ALA A 12 -13.775 -2.576 1.614 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.493 -1.803 1.109 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -11.566 -3.569 1.313 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -11.455 -2.866 -0.318 1.00 0.00 H new ATOM 194 N THR A 13 -14.079 -0.380 0.476 1.00 0.00 N ATOM 195 CA THR A 13 -14.553 0.834 -0.158 1.00 0.00 C ATOM 196 C THR A 13 -13.415 1.542 -0.888 1.00 0.00 C ATOM 197 O THR A 13 -12.244 1.322 -0.573 1.00 0.00 O ATOM 198 CB THR A 13 -15.160 1.785 0.891 1.00 0.00 C ATOM 199 OG1 THR A 13 -14.224 1.996 1.957 1.00 0.00 O ATOM 200 CG2 THR A 13 -16.455 1.221 1.449 1.00 0.00 C ATOM 0 H THR A 13 -13.960 -0.305 1.486 1.00 0.00 H new ATOM 0 HA THR A 13 -15.320 0.559 -0.882 1.00 0.00 H new ATOM 0 HB THR A 13 -15.379 2.736 0.405 1.00 0.00 H new ATOM 0 HG1 THR A 13 -14.615 2.603 2.620 1.00 0.00 H new ATOM 0 HG21 THR A 13 -16.864 1.911 2.187 1.00 0.00 H new ATOM 0 HG22 THR A 13 -17.173 1.089 0.640 1.00 0.00 H new ATOM 0 HG23 THR A 13 -16.259 0.258 1.921 1.00 0.00 H new ATOM 208 N PRO A 14 -13.730 2.387 -1.884 1.00 0.00 N ATOM 209 CA PRO A 14 -12.721 3.214 -2.559 1.00 0.00 C ATOM 210 C PRO A 14 -11.914 4.049 -1.568 1.00 0.00 C ATOM 211 O PRO A 14 -10.741 4.344 -1.793 1.00 0.00 O ATOM 212 CB PRO A 14 -13.558 4.111 -3.471 1.00 0.00 C ATOM 213 CG PRO A 14 -14.782 3.318 -3.745 1.00 0.00 C ATOM 214 CD PRO A 14 -15.074 2.579 -2.464 1.00 0.00 C ATOM 0 HA PRO A 14 -11.983 2.617 -3.095 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -13.798 5.057 -2.986 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -13.025 4.350 -4.391 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -15.614 3.964 -4.025 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -14.625 2.625 -4.571 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.721 3.155 -1.803 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.574 1.628 -2.650 1.00 0.00 H new ATOM 222 N GLU A 15 -12.552 4.417 -0.462 1.00 0.00 N ATOM 223 CA GLU A 15 -11.887 5.152 0.606 1.00 0.00 C ATOM 224 C GLU A 15 -10.783 4.304 1.238 1.00 0.00 C ATOM 225 O GLU A 15 -9.745 4.822 1.656 1.00 0.00 O ATOM 226 CB GLU A 15 -12.903 5.575 1.670 1.00 0.00 C ATOM 227 CG GLU A 15 -12.291 6.345 2.825 1.00 0.00 C ATOM 228 CD GLU A 15 -13.310 6.724 3.872 1.00 0.00 C ATOM 229 OE1 GLU A 15 -13.680 5.853 4.691 1.00 0.00 O ATOM 230 OE2 GLU A 15 -13.743 7.892 3.887 1.00 0.00 O ATOM 0 H GLU A 15 -13.536 4.216 -0.282 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.433 6.045 0.177 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.672 6.190 1.202 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -13.399 4.686 2.060 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -11.509 5.742 3.286 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -11.814 7.248 2.443 1.00 0.00 H new ATOM 237 N LYS A 16 -11.009 2.997 1.293 1.00 0.00 N ATOM 238 CA LYS A 16 -10.028 2.073 1.835 1.00 0.00 C ATOM 239 C LYS A 16 -8.863 1.933 0.863 1.00 0.00 C ATOM 240 O LYS A 16 -7.712 1.758 1.266 1.00 0.00 O ATOM 241 CB LYS A 16 -10.677 0.712 2.104 1.00 0.00 C ATOM 242 CG LYS A 16 -9.737 -0.317 2.719 1.00 0.00 C ATOM 243 CD LYS A 16 -9.268 0.096 4.109 1.00 0.00 C ATOM 244 CE LYS A 16 -10.433 0.274 5.073 1.00 0.00 C ATOM 245 NZ LYS A 16 -9.966 0.500 6.464 1.00 0.00 N ATOM 0 H LYS A 16 -11.868 2.554 0.967 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.650 2.463 2.780 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -11.529 0.853 2.770 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.067 0.316 1.166 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.243 -1.280 2.779 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.872 -0.451 2.070 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.585 -0.658 4.500 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.708 1.029 4.041 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.044 1.118 4.753 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -11.069 -0.611 5.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.787 0.617 7.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.404 -0.316 6.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.380 1.358 6.498 1.00 0.00 H new ATOM 259 N LEU A 17 -9.171 2.027 -0.424 1.00 0.00 N ATOM 260 CA LEU A 17 -8.144 2.026 -1.455 1.00 0.00 C ATOM 261 C LEU A 17 -7.275 3.269 -1.343 1.00 0.00 C ATOM 262 O LEU A 17 -6.070 3.209 -1.564 1.00 0.00 O ATOM 263 CB LEU A 17 -8.756 1.943 -2.857 1.00 0.00 C ATOM 264 CG LEU A 17 -8.947 0.530 -3.422 1.00 0.00 C ATOM 265 CD1 LEU A 17 -7.618 -0.211 -3.476 1.00 0.00 C ATOM 266 CD2 LEU A 17 -9.963 -0.255 -2.607 1.00 0.00 C ATOM 0 H LEU A 17 -10.124 2.105 -0.778 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.526 1.142 -1.301 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.726 2.440 -2.839 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.122 2.505 -3.543 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.332 0.625 -4.437 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.775 -1.211 -3.880 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.924 0.333 -4.116 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.202 -0.286 -2.471 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.077 -1.252 -3.031 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.618 -0.336 -1.576 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.923 0.261 -2.628 1.00 0.00 H new ATOM 278 N ALA A 18 -7.893 4.391 -0.990 1.00 0.00 N ATOM 279 CA ALA A 18 -7.164 5.633 -0.792 1.00 0.00 C ATOM 280 C ALA A 18 -6.147 5.474 0.329 1.00 0.00 C ATOM 281 O ALA A 18 -5.027 5.988 0.249 1.00 0.00 O ATOM 282 CB ALA A 18 -8.128 6.763 -0.479 1.00 0.00 C ATOM 0 H ALA A 18 -8.899 4.463 -0.836 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.631 5.877 -1.711 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.570 7.688 -0.333 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.825 6.887 -1.308 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.683 6.527 0.429 1.00 0.00 H new ATOM 288 N ALA A 19 -6.548 4.750 1.367 1.00 0.00 N ATOM 289 CA ALA A 19 -5.658 4.422 2.467 1.00 0.00 C ATOM 290 C ALA A 19 -4.501 3.557 1.981 1.00 0.00 C ATOM 291 O ALA A 19 -3.346 3.774 2.358 1.00 0.00 O ATOM 292 CB ALA A 19 -6.423 3.713 3.568 1.00 0.00 C ATOM 0 H ALA A 19 -7.492 4.378 1.467 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.248 5.349 2.868 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.744 3.473 4.386 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.218 4.362 3.935 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.857 2.794 3.175 1.00 0.00 H new ATOM 298 N TYR A 20 -4.819 2.587 1.129 1.00 0.00 N ATOM 299 CA TYR A 20 -3.806 1.721 0.544 1.00 0.00 C ATOM 300 C TYR A 20 -2.835 2.525 -0.300 1.00 0.00 C ATOM 301 O TYR A 20 -1.629 2.328 -0.216 1.00 0.00 O ATOM 302 CB TYR A 20 -4.450 0.631 -0.312 1.00 0.00 C ATOM 303 CG TYR A 20 -3.452 -0.187 -1.106 1.00 0.00 C ATOM 304 CD1 TYR A 20 -3.344 -0.038 -2.485 1.00 0.00 C ATOM 305 CD2 TYR A 20 -2.623 -1.103 -0.480 1.00 0.00 C ATOM 306 CE1 TYR A 20 -2.435 -0.786 -3.213 1.00 0.00 C ATOM 307 CE2 TYR A 20 -1.712 -1.851 -1.199 1.00 0.00 C ATOM 308 CZ TYR A 20 -1.623 -1.692 -2.564 1.00 0.00 C ATOM 309 OH TYR A 20 -0.717 -2.441 -3.279 1.00 0.00 O ATOM 0 H TYR A 20 -5.772 2.382 0.829 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.260 1.250 1.361 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -5.021 -0.036 0.334 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.158 1.092 -1.000 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.979 0.672 -2.995 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.690 -1.235 0.590 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.362 -0.661 -4.283 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.072 -2.558 -0.693 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.423 -1.936 -4.065 1.00 0.00 H new ATOM 319 N GLU A 21 -3.366 3.437 -1.105 1.00 0.00 N ATOM 320 CA GLU A 21 -2.536 4.278 -1.958 1.00 0.00 C ATOM 321 C GLU A 21 -1.569 5.100 -1.114 1.00 0.00 C ATOM 322 O GLU A 21 -0.439 5.360 -1.524 1.00 0.00 O ATOM 323 CB GLU A 21 -3.393 5.220 -2.808 1.00 0.00 C ATOM 324 CG GLU A 21 -4.301 4.524 -3.813 1.00 0.00 C ATOM 325 CD GLU A 21 -5.027 5.513 -4.700 1.00 0.00 C ATOM 326 OE1 GLU A 21 -4.673 5.618 -5.893 1.00 0.00 O ATOM 327 OE2 GLU A 21 -5.939 6.209 -4.205 1.00 0.00 O ATOM 0 H GLU A 21 -4.368 3.613 -1.185 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.973 3.622 -2.622 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.008 5.828 -2.144 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.734 5.902 -3.346 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.708 3.850 -4.431 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.029 3.912 -3.281 1.00 0.00 H new ATOM 334 N LYS A 22 -2.017 5.489 0.072 1.00 0.00 N ATOM 335 CA LYS A 22 -1.195 6.270 0.981 1.00 0.00 C ATOM 336 C LYS A 22 -0.035 5.425 1.498 1.00 0.00 C ATOM 337 O LYS A 22 1.115 5.866 1.506 1.00 0.00 O ATOM 338 CB LYS A 22 -2.043 6.787 2.144 1.00 0.00 C ATOM 339 CG LYS A 22 -1.320 7.755 3.069 1.00 0.00 C ATOM 340 CD LYS A 22 -0.904 9.023 2.338 1.00 0.00 C ATOM 341 CE LYS A 22 -0.377 10.079 3.298 1.00 0.00 C ATOM 342 NZ LYS A 22 -1.414 10.502 4.278 1.00 0.00 N ATOM 0 H LYS A 22 -2.949 5.275 0.426 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.787 7.125 0.443 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.927 7.281 1.741 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.392 5.936 2.729 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.969 8.013 3.906 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.438 7.270 3.487 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.136 8.784 1.603 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.757 9.423 1.789 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.488 9.686 3.832 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.036 10.946 2.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.156 11.426 4.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.334 10.578 3.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.478 9.798 5.041 1.00 0.00 H new ATOM 356 N GLU A 23 -0.339 4.198 1.906 1.00 0.00 N ATOM 357 CA GLU A 23 0.689 3.277 2.370 1.00 0.00 C ATOM 358 C GLU A 23 1.565 2.829 1.204 1.00 0.00 C ATOM 359 O GLU A 23 2.762 2.592 1.361 1.00 0.00 O ATOM 360 CB GLU A 23 0.065 2.057 3.057 1.00 0.00 C ATOM 361 CG GLU A 23 -0.657 2.385 4.354 1.00 0.00 C ATOM 362 CD GLU A 23 -1.129 1.146 5.091 1.00 0.00 C ATOM 363 OE1 GLU A 23 -0.276 0.429 5.659 1.00 0.00 O ATOM 364 OE2 GLU A 23 -2.351 0.893 5.126 1.00 0.00 O ATOM 0 H GLU A 23 -1.286 3.820 1.925 1.00 0.00 H new ATOM 0 HA GLU A 23 1.307 3.801 3.098 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.638 1.585 2.370 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.848 1.327 3.263 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.009 2.956 5.001 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.514 3.022 4.137 1.00 0.00 H new ATOM 371 N LEU A 24 0.953 2.723 0.035 1.00 0.00 N ATOM 372 CA LEU A 24 1.660 2.348 -1.181 1.00 0.00 C ATOM 373 C LEU A 24 2.686 3.408 -1.539 1.00 0.00 C ATOM 374 O LEU A 24 3.787 3.094 -1.979 1.00 0.00 O ATOM 375 CB LEU A 24 0.672 2.163 -2.336 1.00 0.00 C ATOM 376 CG LEU A 24 1.272 1.576 -3.614 1.00 0.00 C ATOM 377 CD1 LEU A 24 1.815 0.179 -3.357 1.00 0.00 C ATOM 378 CD2 LEU A 24 0.234 1.557 -4.723 1.00 0.00 C ATOM 0 H LEU A 24 -0.044 2.894 -0.098 1.00 0.00 H new ATOM 0 HA LEU A 24 2.175 1.403 -1.006 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.137 1.514 -2.001 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.228 3.130 -2.572 1.00 0.00 H new ATOM 0 HG LEU A 24 2.102 2.208 -3.931 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.238 -0.222 -4.278 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.590 0.225 -2.592 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.007 -0.469 -3.017 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.675 1.137 -5.627 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.615 0.947 -4.416 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.103 2.574 -4.923 1.00 0.00 H new ATOM 390 N ALA A 25 2.315 4.664 -1.333 1.00 0.00 N ATOM 391 CA ALA A 25 3.215 5.780 -1.576 1.00 0.00 C ATOM 392 C ALA A 25 4.436 5.685 -0.672 1.00 0.00 C ATOM 393 O ALA A 25 5.562 5.937 -1.102 1.00 0.00 O ATOM 394 CB ALA A 25 2.489 7.091 -1.347 1.00 0.00 C ATOM 0 H ALA A 25 1.391 4.935 -0.996 1.00 0.00 H new ATOM 0 HA ALA A 25 3.551 5.740 -2.612 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.171 7.921 -1.531 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.640 7.161 -2.027 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.133 7.135 -0.318 1.00 0.00 H new ATOM 400 N ALA A 26 4.205 5.300 0.576 1.00 0.00 N ATOM 401 CA ALA A 26 5.286 5.104 1.528 1.00 0.00 C ATOM 402 C ALA A 26 6.167 3.942 1.087 1.00 0.00 C ATOM 403 O ALA A 26 7.395 4.006 1.175 1.00 0.00 O ATOM 404 CB ALA A 26 4.731 4.856 2.920 1.00 0.00 C ATOM 0 H ALA A 26 3.275 5.117 0.952 1.00 0.00 H new ATOM 0 HA ALA A 26 5.893 6.009 1.560 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.554 4.711 3.620 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.136 5.714 3.233 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.104 3.964 2.908 1.00 0.00 H new ATOM 410 N TYR A 27 5.527 2.891 0.596 1.00 0.00 N ATOM 411 CA TYR A 27 6.237 1.719 0.115 1.00 0.00 C ATOM 412 C TYR A 27 7.093 2.061 -1.095 1.00 0.00 C ATOM 413 O TYR A 27 8.276 1.734 -1.134 1.00 0.00 O ATOM 414 CB TYR A 27 5.256 0.602 -0.238 1.00 0.00 C ATOM 415 CG TYR A 27 5.907 -0.572 -0.930 1.00 0.00 C ATOM 416 CD1 TYR A 27 6.637 -1.502 -0.209 1.00 0.00 C ATOM 417 CD2 TYR A 27 5.803 -0.739 -2.303 1.00 0.00 C ATOM 418 CE1 TYR A 27 7.246 -2.572 -0.836 1.00 0.00 C ATOM 419 CE2 TYR A 27 6.406 -1.807 -2.940 1.00 0.00 C ATOM 420 CZ TYR A 27 7.130 -2.722 -2.201 1.00 0.00 C ATOM 421 OH TYR A 27 7.739 -3.788 -2.827 1.00 0.00 O ATOM 0 H TYR A 27 4.512 2.828 0.521 1.00 0.00 H new ATOM 0 HA TYR A 27 6.891 1.373 0.915 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.771 0.253 0.674 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.474 1.005 -0.881 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.732 -1.389 0.861 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.241 -0.022 -2.884 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.811 -3.288 -0.258 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.312 -1.925 -4.009 1.00 0.00 H new ATOM 0 HH TYR A 27 7.559 -3.748 -3.790 1.00 0.00 H new ATOM 431 N GLU A 28 6.494 2.723 -2.080 1.00 0.00 N ATOM 432 CA GLU A 28 7.214 3.098 -3.290 1.00 0.00 C ATOM 433 C GLU A 28 8.356 4.050 -2.955 1.00 0.00 C ATOM 434 O GLU A 28 9.385 4.067 -3.631 1.00 0.00 O ATOM 435 CB GLU A 28 6.271 3.738 -4.317 1.00 0.00 C ATOM 436 CG GLU A 28 5.224 2.781 -4.878 1.00 0.00 C ATOM 437 CD GLU A 28 4.347 3.431 -5.931 1.00 0.00 C ATOM 438 OE1 GLU A 28 3.305 4.015 -5.571 1.00 0.00 O ATOM 439 OE2 GLU A 28 4.696 3.358 -7.128 1.00 0.00 O ATOM 0 H GLU A 28 5.515 3.010 -2.064 1.00 0.00 H new ATOM 0 HA GLU A 28 7.629 2.191 -3.730 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.764 4.583 -3.852 1.00 0.00 H new ATOM 0 HB3 GLU A 28 6.864 4.136 -5.141 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.724 1.914 -5.311 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.598 2.415 -4.064 1.00 0.00 H new ATOM 446 N LYS A 29 8.168 4.837 -1.901 1.00 0.00 N ATOM 447 CA LYS A 29 9.200 5.743 -1.426 1.00 0.00 C ATOM 448 C LYS A 29 10.395 4.953 -0.895 1.00 0.00 C ATOM 449 O LYS A 29 11.537 5.197 -1.285 1.00 0.00 O ATOM 450 CB LYS A 29 8.636 6.656 -0.334 1.00 0.00 C ATOM 451 CG LYS A 29 9.597 7.751 0.112 1.00 0.00 C ATOM 452 CD LYS A 29 9.920 8.733 -1.013 1.00 0.00 C ATOM 453 CE LYS A 29 8.789 9.724 -1.278 1.00 0.00 C ATOM 454 NZ LYS A 29 7.598 9.099 -1.922 1.00 0.00 N ATOM 0 H LYS A 29 7.304 4.863 -1.359 1.00 0.00 H new ATOM 0 HA LYS A 29 9.536 6.361 -2.259 1.00 0.00 H new ATOM 0 HB2 LYS A 29 7.718 7.118 -0.698 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.366 6.049 0.530 1.00 0.00 H new ATOM 0 HG2 LYS A 29 9.162 8.294 0.951 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.521 7.297 0.471 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.826 9.283 -0.760 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.130 8.176 -1.926 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.487 10.180 -0.336 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.160 10.526 -1.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.235 9.729 -2.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.869 8.187 -2.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.858 8.945 -1.208 1.00 0.00 H new ATOM 468 N GLU A 30 10.117 3.995 -0.015 1.00 0.00 N ATOM 469 CA GLU A 30 11.162 3.145 0.552 1.00 0.00 C ATOM 470 C GLU A 30 11.780 2.274 -0.539 1.00 0.00 C ATOM 471 O GLU A 30 12.977 1.978 -0.520 1.00 0.00 O ATOM 472 CB GLU A 30 10.587 2.267 1.669 1.00 0.00 C ATOM 473 CG GLU A 30 11.641 1.497 2.446 1.00 0.00 C ATOM 474 CD GLU A 30 12.563 2.402 3.237 1.00 0.00 C ATOM 475 OE1 GLU A 30 13.769 2.452 2.921 1.00 0.00 O ATOM 476 OE2 GLU A 30 12.081 3.070 4.174 1.00 0.00 O ATOM 0 H GLU A 30 9.177 3.787 0.322 1.00 0.00 H new ATOM 0 HA GLU A 30 11.939 3.782 0.976 1.00 0.00 H new ATOM 0 HB2 GLU A 30 10.026 2.896 2.360 1.00 0.00 H new ATOM 0 HB3 GLU A 30 9.880 1.560 1.235 1.00 0.00 H new ATOM 0 HG2 GLU A 30 11.149 0.802 3.127 1.00 0.00 H new ATOM 0 HG3 GLU A 30 12.233 0.899 1.753 1.00 0.00 H new ATOM 483 N LEU A 31 10.952 1.875 -1.494 1.00 0.00 N ATOM 484 CA LEU A 31 11.393 1.063 -2.620 1.00 0.00 C ATOM 485 C LEU A 31 12.398 1.832 -3.472 1.00 0.00 C ATOM 486 O LEU A 31 13.339 1.256 -4.014 1.00 0.00 O ATOM 487 CB LEU A 31 10.189 0.653 -3.476 1.00 0.00 C ATOM 488 CG LEU A 31 10.473 -0.393 -4.548 1.00 0.00 C ATOM 489 CD1 LEU A 31 10.902 -1.702 -3.910 1.00 0.00 C ATOM 490 CD2 LEU A 31 9.244 -0.597 -5.415 1.00 0.00 C ATOM 0 H LEU A 31 9.958 2.104 -1.511 1.00 0.00 H new ATOM 0 HA LEU A 31 11.877 0.167 -2.232 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.410 0.270 -2.817 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.788 1.544 -3.959 1.00 0.00 H new ATOM 0 HG LEU A 31 11.288 -0.038 -5.179 1.00 0.00 H new ATOM 0 HD11 LEU A 31 11.101 -2.438 -4.689 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.806 -1.541 -3.323 1.00 0.00 H new ATOM 0 HD13 LEU A 31 10.107 -2.067 -3.260 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.457 -1.346 -6.178 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.414 -0.936 -4.795 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.977 0.344 -5.895 1.00 0.00 H new ATOM 502 N ALA A 32 12.186 3.137 -3.586 1.00 0.00 N ATOM 503 CA ALA A 32 13.089 4.004 -4.327 1.00 0.00 C ATOM 504 C ALA A 32 14.461 4.070 -3.666 1.00 0.00 C ATOM 505 O ALA A 32 15.472 4.288 -4.334 1.00 0.00 O ATOM 506 CB ALA A 32 12.495 5.394 -4.448 1.00 0.00 C ATOM 0 H ALA A 32 11.389 3.620 -3.170 1.00 0.00 H new ATOM 0 HA ALA A 32 13.219 3.584 -5.324 1.00 0.00 H new ATOM 0 HB1 ALA A 32 13.179 6.035 -5.004 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.542 5.338 -4.974 1.00 0.00 H new ATOM 0 HB3 ALA A 32 12.337 5.810 -3.453 1.00 0.00 H new ATOM 512 N ALA A 33 14.487 3.890 -2.353 1.00 0.00 N ATOM 513 CA ALA A 33 15.731 3.910 -1.601 1.00 0.00 C ATOM 514 C ALA A 33 16.412 2.545 -1.625 1.00 0.00 C ATOM 515 O ALA A 33 17.589 2.420 -1.288 1.00 0.00 O ATOM 516 CB ALA A 33 15.462 4.344 -0.172 1.00 0.00 C ATOM 0 H ALA A 33 13.655 3.728 -1.785 1.00 0.00 H new ATOM 0 HA ALA A 33 16.406 4.626 -2.071 1.00 0.00 H new ATOM 0 HB1 ALA A 33 16.398 4.357 0.387 1.00 0.00 H new ATOM 0 HB2 ALA A 33 15.025 5.343 -0.171 1.00 0.00 H new ATOM 0 HB3 ALA A 33 14.770 3.645 0.296 1.00 0.00 H new ATOM 522 N TYR A 34 15.667 1.523 -2.027 1.00 0.00 N ATOM 523 CA TYR A 34 16.191 0.169 -2.077 1.00 0.00 C ATOM 524 C TYR A 34 16.923 -0.076 -3.394 1.00 0.00 C ATOM 525 O TYR A 34 16.302 -0.224 -4.448 1.00 0.00 O ATOM 526 CB TYR A 34 15.058 -0.849 -1.901 1.00 0.00 C ATOM 527 CG TYR A 34 15.531 -2.285 -1.889 1.00 0.00 C ATOM 528 CD1 TYR A 34 16.246 -2.788 -0.811 1.00 0.00 C ATOM 529 CD2 TYR A 34 15.273 -3.130 -2.959 1.00 0.00 C ATOM 530 CE1 TYR A 34 16.692 -4.096 -0.800 1.00 0.00 C ATOM 531 CE2 TYR A 34 15.712 -4.439 -2.955 1.00 0.00 C ATOM 532 CZ TYR A 34 16.423 -4.917 -1.875 1.00 0.00 C ATOM 533 OH TYR A 34 16.868 -6.220 -1.872 1.00 0.00 O ATOM 0 H TYR A 34 14.695 1.609 -2.324 1.00 0.00 H new ATOM 0 HA TYR A 34 16.901 0.046 -1.260 1.00 0.00 H new ATOM 0 HB2 TYR A 34 14.535 -0.640 -0.968 1.00 0.00 H new ATOM 0 HB3 TYR A 34 14.336 -0.720 -2.707 1.00 0.00 H new ATOM 0 HD1 TYR A 34 16.457 -2.147 0.032 1.00 0.00 H new ATOM 0 HD2 TYR A 34 14.720 -2.758 -3.809 1.00 0.00 H new ATOM 0 HE1 TYR A 34 17.248 -4.473 0.046 1.00 0.00 H new ATOM 0 HE2 TYR A 34 15.499 -5.085 -3.794 1.00 0.00 H new ATOM 0 HH TYR A 34 16.593 -6.661 -2.703 1.00 0.00 H new HETATM 543 N NH2 A 35 18.243 -0.114 -3.332 1.00 0.00 N TER 546 NH2 A 35