USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 287 hydrogens (2 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 Single : A 1 ALA N :NH3+ -109:sc= 0.145 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.221 K(o=-0.22,f=-1.8!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl -169:sc= 0 (180deg=-0.275) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 166:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.0065) USER MOD Single : A 30 MET CE :methyl 159:sc= -0.0369 (180deg=-0.343) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.879 -0.444 11.801 1.00 1.00 N ATOM 2 CA ALA A 1 -7.263 -0.209 12.271 1.00 1.00 C ATOM 3 C ALA A 1 -8.254 -0.426 11.118 1.00 1.00 C ATOM 4 O ALA A 1 -7.823 -0.358 9.966 1.00 1.00 O ATOM 5 CB ALA A 1 -7.382 1.190 12.897 1.00 1.00 C ATOM 0 H1 ALA A 1 -5.517 -1.327 12.214 1.00 1.00 H new ATOM 0 H2 ALA A 1 -5.873 -0.519 10.764 1.00 1.00 H new ATOM 0 H3 ALA A 1 -5.273 0.349 12.095 1.00 1.00 H new ATOM 0 HA ALA A 1 -7.513 -0.928 13.051 1.00 1.00 H new ATOM 0 HB1 ALA A 1 -8.405 1.350 13.238 1.00 1.00 H new ATOM 0 HB2 ALA A 1 -6.700 1.269 13.744 1.00 1.00 H new ATOM 0 HB3 ALA A 1 -7.126 1.944 12.153 1.00 1.00 H new ATOM 13 N PRO A 2 -9.535 -0.737 11.401 1.00 1.00 N ATOM 14 CA PRO A 2 -10.566 -0.972 10.389 1.00 1.00 C ATOM 15 C PRO A 2 -11.072 0.346 9.778 1.00 1.00 C ATOM 16 O PRO A 2 -11.974 0.984 10.320 1.00 1.00 O ATOM 17 CB PRO A 2 -11.670 -1.757 11.108 1.00 1.00 C ATOM 18 CG PRO A 2 -11.531 -1.377 12.583 1.00 1.00 C ATOM 19 CD PRO A 2 -10.085 -0.907 12.743 1.00 1.00 C ATOM 0 HA PRO A 2 -10.182 -1.535 9.539 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -12.655 -1.493 10.724 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -11.548 -2.831 10.964 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -12.233 -0.589 12.854 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -11.742 -2.228 13.230 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -10.044 0.031 13.297 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -9.504 -1.636 13.307 1.00 1.00 H new ATOM 27 N LEU A 3 -10.477 0.755 8.651 1.00 1.00 N ATOM 28 CA LEU A 3 -10.813 1.963 7.888 1.00 1.00 C ATOM 29 C LEU A 3 -11.017 1.586 6.417 1.00 1.00 C ATOM 30 O LEU A 3 -10.431 0.612 5.957 1.00 1.00 O ATOM 31 CB LEU A 3 -9.684 3.009 7.999 1.00 1.00 C ATOM 32 CG LEU A 3 -9.537 3.789 9.321 1.00 1.00 C ATOM 33 CD1 LEU A 3 -10.791 4.588 9.681 1.00 1.00 C ATOM 34 CD2 LEU A 3 -9.128 2.921 10.511 1.00 1.00 C ATOM 0 H LEU A 3 -9.713 0.229 8.227 1.00 1.00 H new ATOM 0 HA LEU A 3 -11.727 2.395 8.295 1.00 1.00 H new ATOM 0 HB2 LEU A 3 -8.739 2.500 7.806 1.00 1.00 H new ATOM 0 HB3 LEU A 3 -9.824 3.735 7.198 1.00 1.00 H new ATOM 0 HG LEU A 3 -8.721 4.484 9.124 1.00 1.00 H new ATOM 0 HD11 LEU A 3 -10.629 5.116 10.621 1.00 1.00 H new ATOM 0 HD12 LEU A 3 -11.002 5.309 8.891 1.00 1.00 H new ATOM 0 HD13 LEU A 3 -11.637 3.909 9.788 1.00 1.00 H new ATOM 0 HD21 LEU A 3 -9.045 3.542 11.403 1.00 1.00 H new ATOM 0 HD22 LEU A 3 -9.880 2.150 10.674 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -8.166 2.452 10.305 1.00 1.00 H new ATOM 46 N GLU A 4 -11.832 2.374 5.705 1.00 1.00 N ATOM 47 CA GLU A 4 -12.380 2.128 4.354 1.00 1.00 C ATOM 48 C GLU A 4 -13.594 3.044 4.088 1.00 1.00 C ATOM 49 O GLU A 4 -13.516 3.858 3.168 1.00 1.00 O ATOM 50 CB GLU A 4 -12.747 0.638 4.112 1.00 1.00 C ATOM 51 CG GLU A 4 -11.734 -0.164 3.268 1.00 1.00 C ATOM 52 CD GLU A 4 -11.755 -1.672 3.623 1.00 1.00 C ATOM 53 OE1 GLU A 4 -12.874 -2.187 3.851 1.00 1.00 O ATOM 54 OE2 GLU A 4 -10.679 -2.320 3.664 1.00 1.00 O ATOM 0 H GLU A 4 -12.152 3.267 6.080 1.00 1.00 H new ATOM 0 HA GLU A 4 -11.589 2.370 3.644 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -12.858 0.147 5.079 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -13.719 0.596 3.620 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -11.961 -0.037 2.210 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -10.732 0.233 3.429 1.00 1.00 H new ATOM 61 N PRO A 5 -14.695 2.985 4.879 1.00 1.00 N ATOM 62 CA PRO A 5 -15.873 3.837 4.672 1.00 1.00 C ATOM 63 C PRO A 5 -15.658 5.305 5.084 1.00 1.00 C ATOM 64 O PRO A 5 -16.534 6.142 4.874 1.00 1.00 O ATOM 65 CB PRO A 5 -17.000 3.187 5.481 1.00 1.00 C ATOM 66 CG PRO A 5 -16.303 2.360 6.560 1.00 1.00 C ATOM 67 CD PRO A 5 -14.887 2.126 6.043 1.00 1.00 C ATOM 0 HA PRO A 5 -16.107 3.895 3.609 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -17.651 3.941 5.924 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -17.626 2.558 4.848 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -16.290 2.889 7.513 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -16.821 1.416 6.726 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -14.154 2.358 6.816 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -14.746 1.079 5.774 1.00 1.00 H new ATOM 75 N GLU A 6 -14.501 5.609 5.676 1.00 1.00 N ATOM 76 CA GLU A 6 -14.026 6.923 6.096 1.00 1.00 C ATOM 77 C GLU A 6 -12.495 6.869 6.245 1.00 1.00 C ATOM 78 O GLU A 6 -11.946 5.812 6.568 1.00 1.00 O ATOM 79 CB GLU A 6 -14.703 7.328 7.420 1.00 1.00 C ATOM 80 CG GLU A 6 -14.540 6.287 8.555 1.00 1.00 C ATOM 81 CD GLU A 6 -14.038 6.852 9.889 1.00 1.00 C ATOM 82 OE1 GLU A 6 -13.119 7.702 9.839 1.00 1.00 O ATOM 83 OE2 GLU A 6 -14.535 6.360 10.938 1.00 1.00 O ATOM 0 H GLU A 6 -13.819 4.881 5.890 1.00 1.00 H new ATOM 0 HA GLU A 6 -14.283 7.675 5.350 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -14.288 8.280 7.752 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -15.766 7.489 7.238 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -15.502 5.802 8.723 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -13.847 5.515 8.222 1.00 1.00 H new ATOM 90 N TYR A 7 -11.816 7.989 5.951 1.00 1.00 N ATOM 91 CA TYR A 7 -10.359 8.173 6.035 1.00 1.00 C ATOM 92 C TYR A 7 -9.997 9.659 5.779 1.00 1.00 C ATOM 93 O TYR A 7 -9.772 10.057 4.639 1.00 1.00 O ATOM 94 CB TYR A 7 -9.609 7.211 5.077 1.00 1.00 C ATOM 95 CG TYR A 7 -9.901 7.365 3.591 1.00 1.00 C ATOM 96 CD1 TYR A 7 -11.145 6.962 3.061 1.00 1.00 C ATOM 97 CD2 TYR A 7 -8.941 7.958 2.744 1.00 1.00 C ATOM 98 CE1 TYR A 7 -11.451 7.204 1.711 1.00 1.00 C ATOM 99 CE2 TYR A 7 -9.237 8.197 1.390 1.00 1.00 C ATOM 100 CZ TYR A 7 -10.499 7.826 0.875 1.00 1.00 C ATOM 101 OH TYR A 7 -10.805 8.049 -0.429 1.00 1.00 O ATOM 0 H TYR A 7 -12.292 8.833 5.632 1.00 1.00 H new ATOM 0 HA TYR A 7 -10.031 7.918 7.043 1.00 1.00 H new ATOM 0 HB2 TYR A 7 -8.538 7.345 5.229 1.00 1.00 H new ATOM 0 HB3 TYR A 7 -9.847 6.188 5.367 1.00 1.00 H new ATOM 0 HD1 TYR A 7 -11.865 6.466 3.695 1.00 1.00 H new ATOM 0 HD2 TYR A 7 -7.973 8.230 3.138 1.00 1.00 H new ATOM 0 HE1 TYR A 7 -12.413 6.915 1.314 1.00 1.00 H new ATOM 0 HE2 TYR A 7 -8.504 8.662 0.748 1.00 1.00 H new ATOM 0 HH TYR A 7 -10.048 8.485 -0.873 1.00 1.00 H new ATOM 111 N PRO A 8 -10.009 10.541 6.796 1.00 1.00 N ATOM 112 CA PRO A 8 -9.602 11.934 6.611 1.00 1.00 C ATOM 113 C PRO A 8 -8.072 12.079 6.527 1.00 1.00 C ATOM 114 O PRO A 8 -7.331 11.347 7.186 1.00 1.00 O ATOM 115 CB PRO A 8 -10.183 12.687 7.807 1.00 1.00 C ATOM 116 CG PRO A 8 -10.349 11.627 8.899 1.00 1.00 C ATOM 117 CD PRO A 8 -10.393 10.279 8.174 1.00 1.00 C ATOM 0 HA PRO A 8 -9.972 12.337 5.668 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -9.517 13.487 8.131 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -11.138 13.149 7.557 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -9.521 11.663 9.607 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -11.263 11.794 9.469 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -9.712 9.566 8.638 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -11.391 9.844 8.223 1.00 1.00 H new ATOM 125 N GLY A 9 -7.617 13.074 5.753 1.00 1.00 N ATOM 126 CA GLY A 9 -6.207 13.310 5.427 1.00 1.00 C ATOM 127 C GLY A 9 -5.667 12.330 4.373 1.00 1.00 C ATOM 128 O GLY A 9 -6.101 11.185 4.294 1.00 1.00 O ATOM 0 H GLY A 9 -8.241 13.757 5.324 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -6.089 14.330 5.062 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -5.610 13.225 6.335 1.00 1.00 H new ATOM 132 N ASP A 10 -4.694 12.779 3.571 1.00 1.00 N ATOM 133 CA ASP A 10 -4.067 11.977 2.509 1.00 1.00 C ATOM 134 C ASP A 10 -2.668 12.523 2.187 1.00 1.00 C ATOM 135 O ASP A 10 -2.473 13.285 1.240 1.00 1.00 O ATOM 136 CB ASP A 10 -4.967 11.927 1.248 1.00 1.00 C ATOM 137 CG ASP A 10 -5.647 10.577 0.999 1.00 1.00 C ATOM 138 OD1 ASP A 10 -5.097 9.534 1.425 1.00 1.00 O ATOM 139 OD2 ASP A 10 -6.657 10.598 0.260 1.00 1.00 O ATOM 0 H ASP A 10 -4.313 13.723 3.641 1.00 1.00 H new ATOM 0 HA ASP A 10 -3.954 10.953 2.864 1.00 1.00 H new ATOM 0 HB2 ASP A 10 -5.736 12.695 1.337 1.00 1.00 H new ATOM 0 HB3 ASP A 10 -4.363 12.180 0.377 1.00 1.00 H new ATOM 144 N ASN A 11 -1.695 12.170 3.031 1.00 1.00 N ATOM 145 CA ASN A 11 -0.315 12.645 2.964 1.00 1.00 C ATOM 146 C ASN A 11 0.554 11.925 4.001 1.00 1.00 C ATOM 147 O ASN A 11 0.620 12.323 5.165 1.00 1.00 O ATOM 148 CB ASN A 11 -0.231 14.179 3.132 1.00 1.00 C ATOM 149 CG ASN A 11 -0.865 14.760 4.396 1.00 1.00 C ATOM 150 OD1 ASN A 11 -1.738 14.208 5.053 1.00 1.00 O ATOM 151 ND2 ASN A 11 -0.450 15.956 4.755 1.00 1.00 N ATOM 0 H ASN A 11 -1.854 11.524 3.804 1.00 1.00 H new ATOM 0 HA ASN A 11 0.071 12.409 1.972 1.00 1.00 H new ATOM 0 HB2 ASN A 11 0.820 14.468 3.113 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -0.705 14.644 2.267 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -0.855 16.412 5.572 1.00 1.00 H new ATOM 0 HD22 ASN A 11 0.277 16.427 4.216 1.00 1.00 H new ATOM 158 N ALA A 12 1.235 10.858 3.584 1.00 1.00 N ATOM 159 CA ALA A 12 2.211 10.184 4.427 1.00 1.00 C ATOM 160 C ALA A 12 3.409 9.711 3.602 1.00 1.00 C ATOM 161 O ALA A 12 3.400 9.770 2.370 1.00 1.00 O ATOM 162 CB ALA A 12 1.521 9.042 5.183 1.00 1.00 C ATOM 0 H ALA A 12 1.124 10.442 2.659 1.00 1.00 H new ATOM 0 HA ALA A 12 2.609 10.881 5.165 1.00 1.00 H new ATOM 0 HB1 ALA A 12 2.248 8.533 5.816 1.00 1.00 H new ATOM 0 HB2 ALA A 12 0.721 9.447 5.802 1.00 1.00 H new ATOM 0 HB3 ALA A 12 1.103 8.333 4.468 1.00 1.00 H new ATOM 168 N THR A 13 4.448 9.252 4.299 1.00 1.00 N ATOM 169 CA THR A 13 5.660 8.697 3.700 1.00 1.00 C ATOM 170 C THR A 13 5.332 7.551 2.728 1.00 1.00 C ATOM 171 O THR A 13 4.363 6.809 2.935 1.00 1.00 O ATOM 172 CB THR A 13 6.606 8.205 4.809 1.00 1.00 C ATOM 173 OG1 THR A 13 5.921 7.290 5.630 1.00 1.00 O ATOM 174 CG2 THR A 13 7.113 9.354 5.682 1.00 1.00 C ATOM 0 H THR A 13 4.470 9.256 5.319 1.00 1.00 H new ATOM 0 HA THR A 13 6.151 9.484 3.127 1.00 1.00 H new ATOM 0 HB THR A 13 7.464 7.736 4.326 1.00 1.00 H new ATOM 0 HG1 THR A 13 6.521 6.973 6.337 1.00 1.00 H new ATOM 0 HG21 THR A 13 7.777 8.961 6.451 1.00 1.00 H new ATOM 0 HG22 THR A 13 7.657 10.068 5.064 1.00 1.00 H new ATOM 0 HG23 THR A 13 6.267 9.853 6.154 1.00 1.00 H new ATOM 182 N PRO A 14 6.159 7.339 1.684 1.00 1.00 N ATOM 183 CA PRO A 14 5.917 6.286 0.703 1.00 1.00 C ATOM 184 C PRO A 14 6.112 4.877 1.283 1.00 1.00 C ATOM 185 O PRO A 14 5.795 3.907 0.605 1.00 1.00 O ATOM 186 CB PRO A 14 6.860 6.578 -0.468 1.00 1.00 C ATOM 187 CG PRO A 14 7.995 7.405 0.136 1.00 1.00 C ATOM 188 CD PRO A 14 7.410 8.033 1.402 1.00 1.00 C ATOM 0 HA PRO A 14 4.877 6.292 0.377 1.00 1.00 H new ATOM 0 HB2 PRO A 14 7.236 5.656 -0.912 1.00 1.00 H new ATOM 0 HB3 PRO A 14 6.349 7.127 -1.259 1.00 1.00 H new ATOM 0 HG2 PRO A 14 8.856 6.779 0.370 1.00 1.00 H new ATOM 0 HG3 PRO A 14 8.337 8.171 -0.560 1.00 1.00 H new ATOM 0 HD2 PRO A 14 8.103 7.933 2.237 1.00 1.00 H new ATOM 0 HD3 PRO A 14 7.235 9.099 1.258 1.00 1.00 H new ATOM 196 N GLU A 15 6.578 4.760 2.535 1.00 1.00 N ATOM 197 CA GLU A 15 6.623 3.512 3.295 1.00 1.00 C ATOM 198 C GLU A 15 5.314 3.207 4.049 1.00 1.00 C ATOM 199 O GLU A 15 5.098 2.060 4.434 1.00 1.00 O ATOM 200 CB GLU A 15 7.829 3.528 4.256 1.00 1.00 C ATOM 201 CG GLU A 15 7.746 4.551 5.403 1.00 1.00 C ATOM 202 CD GLU A 15 8.367 4.011 6.701 1.00 1.00 C ATOM 203 OE1 GLU A 15 9.564 3.631 6.681 1.00 1.00 O ATOM 204 OE2 GLU A 15 7.621 3.974 7.703 1.00 1.00 O ATOM 0 H GLU A 15 6.943 5.556 3.057 1.00 1.00 H new ATOM 0 HA GLU A 15 6.742 2.702 2.575 1.00 1.00 H new ATOM 0 HB2 GLU A 15 7.942 2.533 4.687 1.00 1.00 H new ATOM 0 HB3 GLU A 15 8.731 3.729 3.677 1.00 1.00 H new ATOM 0 HG2 GLU A 15 8.258 5.467 5.110 1.00 1.00 H new ATOM 0 HG3 GLU A 15 6.703 4.812 5.581 1.00 1.00 H new ATOM 211 N GLN A 16 4.425 4.197 4.241 1.00 1.00 N ATOM 212 CA GLN A 16 3.184 4.010 4.997 1.00 1.00 C ATOM 213 C GLN A 16 2.080 3.472 4.085 1.00 1.00 C ATOM 214 O GLN A 16 1.490 2.427 4.362 1.00 1.00 O ATOM 215 CB GLN A 16 2.775 5.321 5.696 1.00 1.00 C ATOM 216 CG GLN A 16 1.757 5.041 6.818 1.00 1.00 C ATOM 217 CD GLN A 16 1.732 6.123 7.894 1.00 1.00 C ATOM 218 OE1 GLN A 16 2.434 6.059 8.896 1.00 1.00 O ATOM 219 NE2 GLN A 16 0.887 7.128 7.751 1.00 1.00 N ATOM 0 H GLN A 16 4.549 5.142 3.877 1.00 1.00 H new ATOM 0 HA GLN A 16 3.350 3.267 5.777 1.00 1.00 H new ATOM 0 HB2 GLN A 16 3.657 5.809 6.111 1.00 1.00 H new ATOM 0 HB3 GLN A 16 2.343 6.008 4.968 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.762 4.949 6.382 1.00 1.00 H new ATOM 0 HG3 GLN A 16 1.992 4.083 7.281 1.00 1.00 H new ATOM 0 HE21 GLN A 16 0.300 7.186 6.919 1.00 1.00 H new ATOM 0 HE22 GLN A 16 0.821 7.846 8.473 1.00 1.00 H new ATOM 228 N MET A 17 1.838 4.150 2.955 1.00 1.00 N ATOM 229 CA MET A 17 0.878 3.694 1.948 1.00 1.00 C ATOM 230 C MET A 17 1.296 2.370 1.291 1.00 1.00 C ATOM 231 O MET A 17 0.430 1.632 0.827 1.00 1.00 O ATOM 232 CB MET A 17 0.644 4.805 0.905 1.00 1.00 C ATOM 233 CG MET A 17 -0.848 5.122 0.763 1.00 1.00 C ATOM 234 SD MET A 17 -1.723 3.979 -0.341 1.00 1.00 S ATOM 235 CE MET A 17 -3.353 3.946 0.449 1.00 1.00 C ATOM 0 H MET A 17 2.302 5.027 2.716 1.00 1.00 H new ATOM 0 HA MET A 17 -0.065 3.487 2.454 1.00 1.00 H new ATOM 0 HB2 MET A 17 1.184 5.705 1.200 1.00 1.00 H new ATOM 0 HB3 MET A 17 1.046 4.494 -0.059 1.00 1.00 H new ATOM 0 HG2 MET A 17 -1.314 5.093 1.748 1.00 1.00 H new ATOM 0 HG3 MET A 17 -0.962 6.139 0.387 1.00 1.00 H new ATOM 0 HE1 MET A 17 -3.952 3.146 0.014 1.00 1.00 H new ATOM 0 HE2 MET A 17 -3.236 3.772 1.519 1.00 1.00 H new ATOM 0 HE3 MET A 17 -3.854 4.901 0.290 1.00 1.00 H new ATOM 245 N ALA A 18 2.590 2.013 1.326 1.00 1.00 N ATOM 246 CA ALA A 18 3.104 0.736 0.828 1.00 1.00 C ATOM 247 C ALA A 18 2.377 -0.476 1.442 1.00 1.00 C ATOM 248 O ALA A 18 2.148 -1.470 0.754 1.00 1.00 O ATOM 249 CB ALA A 18 4.614 0.665 1.093 1.00 1.00 C ATOM 0 H ALA A 18 3.317 2.617 1.709 1.00 1.00 H new ATOM 0 HA ALA A 18 2.915 0.689 -0.244 1.00 1.00 H new ATOM 0 HB1 ALA A 18 5.004 -0.284 0.725 1.00 1.00 H new ATOM 0 HB2 ALA A 18 5.113 1.486 0.579 1.00 1.00 H new ATOM 0 HB3 ALA A 18 4.799 0.742 2.164 1.00 1.00 H new ATOM 255 N GLN A 19 1.967 -0.372 2.714 1.00 1.00 N ATOM 256 CA GLN A 19 1.205 -1.394 3.435 1.00 1.00 C ATOM 257 C GLN A 19 -0.221 -1.540 2.888 1.00 1.00 C ATOM 258 O GLN A 19 -0.640 -2.641 2.535 1.00 1.00 O ATOM 259 CB GLN A 19 1.209 -1.046 4.940 1.00 1.00 C ATOM 260 CG GLN A 19 2.035 -2.039 5.771 1.00 1.00 C ATOM 261 CD GLN A 19 1.177 -3.160 6.352 1.00 1.00 C ATOM 262 OE1 GLN A 19 0.515 -3.905 5.646 1.00 1.00 O ATOM 263 NE2 GLN A 19 1.165 -3.314 7.664 1.00 1.00 N ATOM 0 H GLN A 19 2.164 0.451 3.284 1.00 1.00 H new ATOM 0 HA GLN A 19 1.681 -2.363 3.288 1.00 1.00 H new ATOM 0 HB2 GLN A 19 1.610 -0.042 5.076 1.00 1.00 H new ATOM 0 HB3 GLN A 19 0.184 -1.033 5.309 1.00 1.00 H new ATOM 0 HG2 GLN A 19 2.818 -2.470 5.146 1.00 1.00 H new ATOM 0 HG3 GLN A 19 2.531 -1.506 6.582 1.00 1.00 H new ATOM 0 HE21 GLN A 19 1.717 -2.693 8.255 1.00 1.00 H new ATOM 0 HE22 GLN A 19 0.604 -4.054 8.086 1.00 1.00 H new ATOM 272 N TYR A 20 -0.958 -0.430 2.770 1.00 1.00 N ATOM 273 CA TYR A 20 -2.295 -0.392 2.168 1.00 1.00 C ATOM 274 C TYR A 20 -2.271 -0.859 0.701 1.00 1.00 C ATOM 275 O TYR A 20 -3.100 -1.672 0.294 1.00 1.00 O ATOM 276 CB TYR A 20 -2.867 1.031 2.283 1.00 1.00 C ATOM 277 CG TYR A 20 -3.716 1.299 3.517 1.00 1.00 C ATOM 278 CD1 TYR A 20 -3.180 1.161 4.816 1.00 1.00 C ATOM 279 CD2 TYR A 20 -5.057 1.702 3.359 1.00 1.00 C ATOM 280 CE1 TYR A 20 -3.986 1.406 5.946 1.00 1.00 C ATOM 281 CE2 TYR A 20 -5.864 1.956 4.484 1.00 1.00 C ATOM 282 CZ TYR A 20 -5.333 1.801 5.780 1.00 1.00 C ATOM 283 OH TYR A 20 -6.123 2.016 6.866 1.00 1.00 O ATOM 0 H TYR A 20 -0.637 0.482 3.095 1.00 1.00 H new ATOM 0 HA TYR A 20 -2.939 -1.084 2.711 1.00 1.00 H new ATOM 0 HB2 TYR A 20 -2.038 1.739 2.273 1.00 1.00 H new ATOM 0 HB3 TYR A 20 -3.470 1.234 1.398 1.00 1.00 H new ATOM 0 HD1 TYR A 20 -2.149 0.867 4.944 1.00 1.00 H new ATOM 0 HD2 TYR A 20 -5.469 1.817 2.367 1.00 1.00 H new ATOM 0 HE1 TYR A 20 -3.575 1.292 6.938 1.00 1.00 H new ATOM 0 HE2 TYR A 20 -6.889 2.269 4.354 1.00 1.00 H new ATOM 0 HH TYR A 20 -6.934 2.493 6.591 1.00 1.00 H new ATOM 293 N ALA A 21 -1.294 -0.407 -0.094 1.00 1.00 N ATOM 294 CA ALA A 21 -1.132 -0.856 -1.477 1.00 1.00 C ATOM 295 C ALA A 21 -0.859 -2.374 -1.559 1.00 1.00 C ATOM 296 O ALA A 21 -1.429 -3.071 -2.404 1.00 1.00 O ATOM 297 CB ALA A 21 -0.030 -0.027 -2.159 1.00 1.00 C ATOM 0 H ALA A 21 -0.598 0.277 0.204 1.00 1.00 H new ATOM 0 HA ALA A 21 -2.067 -0.692 -2.013 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.091 -0.361 -3.189 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.309 1.027 -2.149 1.00 1.00 H new ATOM 0 HB3 ALA A 21 0.909 -0.159 -1.622 1.00 1.00 H new ATOM 303 N ALA A 22 -0.038 -2.900 -0.635 1.00 1.00 N ATOM 304 CA ALA A 22 0.199 -4.331 -0.471 1.00 1.00 C ATOM 305 C ALA A 22 -1.029 -5.106 0.036 1.00 1.00 C ATOM 306 O ALA A 22 -1.045 -6.329 -0.086 1.00 1.00 O ATOM 307 CB ALA A 22 1.380 -4.546 0.483 1.00 1.00 C ATOM 0 H ALA A 22 0.485 -2.327 0.027 1.00 1.00 H new ATOM 0 HA ALA A 22 0.424 -4.728 -1.461 1.00 1.00 H new ATOM 0 HB1 ALA A 22 1.558 -5.614 0.606 1.00 1.00 H new ATOM 0 HB2 ALA A 22 2.272 -4.075 0.070 1.00 1.00 H new ATOM 0 HB3 ALA A 22 1.151 -4.102 1.452 1.00 1.00 H new ATOM 313 N GLU A 23 -2.046 -4.445 0.601 1.00 1.00 N ATOM 314 CA GLU A 23 -3.346 -5.045 0.910 1.00 1.00 C ATOM 315 C GLU A 23 -4.244 -5.079 -0.334 1.00 1.00 C ATOM 316 O GLU A 23 -4.798 -6.134 -0.650 1.00 1.00 O ATOM 317 CB GLU A 23 -4.005 -4.308 2.082 1.00 1.00 C ATOM 318 CG GLU A 23 -5.281 -5.017 2.563 1.00 1.00 C ATOM 319 CD GLU A 23 -6.506 -4.143 2.298 1.00 1.00 C ATOM 320 OE1 GLU A 23 -6.691 -3.196 3.092 1.00 1.00 O ATOM 321 OE2 GLU A 23 -7.187 -4.418 1.286 1.00 1.00 O ATOM 0 H GLU A 23 -1.986 -3.460 0.860 1.00 1.00 H new ATOM 0 HA GLU A 23 -3.194 -6.080 1.217 1.00 1.00 H new ATOM 0 HB2 GLU A 23 -3.298 -4.235 2.908 1.00 1.00 H new ATOM 0 HB3 GLU A 23 -4.248 -3.290 1.779 1.00 1.00 H new ATOM 0 HG2 GLU A 23 -5.390 -5.972 2.050 1.00 1.00 H new ATOM 0 HG3 GLU A 23 -5.205 -5.234 3.628 1.00 1.00 H new ATOM 328 N LEU A 24 -4.310 -3.980 -1.100 1.00 1.00 N ATOM 329 CA LEU A 24 -5.129 -3.896 -2.312 1.00 1.00 C ATOM 330 C LEU A 24 -4.805 -5.009 -3.320 1.00 1.00 C ATOM 331 O LEU A 24 -5.716 -5.617 -3.882 1.00 1.00 O ATOM 332 CB LEU A 24 -4.986 -2.506 -2.960 1.00 1.00 C ATOM 333 CG LEU A 24 -6.297 -2.063 -3.639 1.00 1.00 C ATOM 334 CD1 LEU A 24 -7.286 -1.513 -2.605 1.00 1.00 C ATOM 335 CD2 LEU A 24 -6.020 -0.983 -4.687 1.00 1.00 C ATOM 0 H LEU A 24 -3.795 -3.124 -0.894 1.00 1.00 H new ATOM 0 HA LEU A 24 -6.167 -4.041 -2.012 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.703 -1.777 -2.201 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -4.183 -2.527 -3.696 1.00 1.00 H new ATOM 0 HG LEU A 24 -6.732 -2.938 -4.123 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -8.204 -1.206 -3.107 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -7.514 -2.287 -1.872 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -6.844 -0.654 -2.100 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -6.957 -0.682 -5.156 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -5.561 -0.119 -4.206 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -5.344 -1.377 -5.446 1.00 1.00 H new ATOM 347 N ARG A 25 -3.515 -5.342 -3.497 1.00 1.00 N ATOM 348 CA ARG A 25 -3.068 -6.504 -4.289 1.00 1.00 C ATOM 349 C ARG A 25 -3.754 -7.814 -3.873 1.00 1.00 C ATOM 350 O ARG A 25 -4.075 -8.639 -4.728 1.00 1.00 O ATOM 351 CB ARG A 25 -1.532 -6.625 -4.208 1.00 1.00 C ATOM 352 CG ARG A 25 -1.036 -7.971 -4.769 1.00 1.00 C ATOM 353 CD ARG A 25 0.464 -7.990 -5.065 1.00 1.00 C ATOM 354 NE ARG A 25 0.863 -9.304 -5.610 1.00 1.00 N ATOM 355 CZ ARG A 25 2.090 -9.699 -5.927 1.00 1.00 C ATOM 356 NH1 ARG A 25 3.121 -8.899 -5.787 1.00 1.00 N ATOM 357 NH2 ARG A 25 2.298 -10.905 -6.408 1.00 1.00 N ATOM 0 H ARG A 25 -2.746 -4.809 -3.092 1.00 1.00 H new ATOM 0 HA ARG A 25 -3.364 -6.331 -5.324 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.073 -5.808 -4.764 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.213 -6.523 -3.171 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.268 -8.761 -4.055 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -1.582 -8.198 -5.684 1.00 1.00 H new ATOM 0 HD2 ARG A 25 0.711 -7.203 -5.778 1.00 1.00 H new ATOM 0 HD3 ARG A 25 1.024 -7.782 -4.153 1.00 1.00 H new ATOM 0 HE ARG A 25 0.115 -9.981 -5.759 1.00 1.00 H new ATOM 0 HH11 ARG A 25 2.988 -7.953 -5.428 1.00 1.00 H new ATOM 0 HH12 ARG A 25 4.055 -9.223 -6.037 1.00 1.00 H new ATOM 0 HH21 ARG A 25 1.514 -11.544 -6.540 1.00 1.00 H new ATOM 0 HH22 ARG A 25 3.244 -11.202 -6.649 1.00 1.00 H new ATOM 371 N ARG A 26 -3.954 -8.022 -2.568 1.00 1.00 N ATOM 372 CA ARG A 26 -4.608 -9.211 -2.004 1.00 1.00 C ATOM 373 C ARG A 26 -6.118 -9.101 -2.191 1.00 1.00 C ATOM 374 O ARG A 26 -6.746 -10.057 -2.646 1.00 1.00 O ATOM 375 CB ARG A 26 -4.262 -9.406 -0.512 1.00 1.00 C ATOM 376 CG ARG A 26 -2.879 -8.865 -0.130 1.00 1.00 C ATOM 377 CD ARG A 26 -2.408 -9.329 1.248 1.00 1.00 C ATOM 378 NE ARG A 26 -1.417 -8.391 1.810 1.00 1.00 N ATOM 379 CZ ARG A 26 -0.625 -8.600 2.856 1.00 1.00 C ATOM 380 NH1 ARG A 26 -0.511 -9.790 3.402 1.00 1.00 N ATOM 381 NH2 ARG A 26 0.067 -7.622 3.391 1.00 1.00 N ATOM 0 H ARG A 26 -3.659 -7.354 -1.856 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.236 -10.086 -2.537 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -5.018 -8.910 0.096 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -4.307 -10.468 -0.272 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -2.153 -9.181 -0.880 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -2.905 -7.775 -0.150 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -3.262 -9.408 1.921 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -1.970 -10.324 1.171 1.00 1.00 H new ATOM 0 HE ARG A 26 -1.331 -7.487 1.346 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -1.037 -10.577 3.023 1.00 1.00 H new ATOM 0 HH12 ARG A 26 0.104 -9.926 4.205 1.00 1.00 H new ATOM 0 HH21 ARG A 26 0.003 -6.680 3.004 1.00 1.00 H new ATOM 0 HH22 ARG A 26 0.669 -7.803 4.194 1.00 1.00 H new ATOM 395 N TYR A 27 -6.665 -7.914 -1.898 1.00 1.00 N ATOM 396 CA TYR A 27 -8.066 -7.573 -2.109 1.00 1.00 C ATOM 397 C TYR A 27 -8.497 -7.891 -3.540 1.00 1.00 C ATOM 398 O TYR A 27 -9.491 -8.573 -3.717 1.00 1.00 O ATOM 399 CB TYR A 27 -8.326 -6.102 -1.759 1.00 1.00 C ATOM 400 CG TYR A 27 -9.749 -5.858 -1.299 1.00 1.00 C ATOM 401 CD1 TYR A 27 -10.081 -6.106 0.046 1.00 1.00 C ATOM 402 CD2 TYR A 27 -10.739 -5.412 -2.199 1.00 1.00 C ATOM 403 CE1 TYR A 27 -11.401 -5.933 0.497 1.00 1.00 C ATOM 404 CE2 TYR A 27 -12.063 -5.227 -1.750 1.00 1.00 C ATOM 405 CZ TYR A 27 -12.398 -5.500 -0.404 1.00 1.00 C ATOM 406 OH TYR A 27 -13.682 -5.364 0.027 1.00 1.00 O ATOM 0 H TYR A 27 -6.125 -7.147 -1.497 1.00 1.00 H new ATOM 0 HA TYR A 27 -8.671 -8.186 -1.440 1.00 1.00 H new ATOM 0 HB2 TYR A 27 -7.636 -5.791 -0.975 1.00 1.00 H new ATOM 0 HB3 TYR A 27 -8.118 -5.482 -2.631 1.00 1.00 H new ATOM 0 HD1 TYR A 27 -9.317 -6.431 0.736 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -10.484 -5.213 -3.229 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -11.652 -6.131 1.529 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -12.821 -4.877 -2.435 1.00 1.00 H new ATOM 0 HH TYR A 27 -14.245 -5.057 -0.714 1.00 1.00 H new ATOM 416 N ILE A 28 -7.711 -7.498 -4.549 1.00 1.00 N ATOM 417 CA ILE A 28 -7.899 -7.817 -5.971 1.00 1.00 C ATOM 418 C ILE A 28 -8.157 -9.310 -6.207 1.00 1.00 C ATOM 419 O ILE A 28 -9.173 -9.657 -6.816 1.00 1.00 O ATOM 420 CB ILE A 28 -6.684 -7.288 -6.767 1.00 1.00 C ATOM 421 CG1 ILE A 28 -6.820 -5.760 -6.950 1.00 1.00 C ATOM 422 CG2 ILE A 28 -6.457 -8.026 -8.105 1.00 1.00 C ATOM 423 CD1 ILE A 28 -5.491 -5.074 -7.295 1.00 1.00 C ATOM 0 H ILE A 28 -6.886 -6.920 -4.389 1.00 1.00 H new ATOM 0 HA ILE A 28 -8.798 -7.317 -6.331 1.00 1.00 H new ATOM 0 HB ILE A 28 -5.785 -7.497 -6.187 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -7.542 -5.558 -7.741 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -7.220 -5.325 -6.034 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -5.589 -7.604 -8.611 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -6.285 -9.085 -7.912 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -7.337 -7.911 -8.738 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -5.654 -4.002 -7.411 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -4.773 -5.248 -6.493 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -5.101 -5.484 -8.226 1.00 1.00 H new ATOM 435 N ASN A 29 -7.264 -10.187 -5.727 1.00 1.00 N ATOM 436 CA ASN A 29 -7.429 -11.638 -5.849 1.00 1.00 C ATOM 437 C ASN A 29 -8.707 -12.129 -5.140 1.00 1.00 C ATOM 438 O ASN A 29 -9.328 -13.093 -5.579 1.00 1.00 O ATOM 439 CB ASN A 29 -6.169 -12.339 -5.306 1.00 1.00 C ATOM 440 CG ASN A 29 -6.057 -13.776 -5.807 1.00 1.00 C ATOM 441 OD1 ASN A 29 -5.905 -14.016 -6.994 1.00 1.00 O ATOM 442 ND2 ASN A 29 -6.092 -14.759 -4.929 1.00 1.00 N ATOM 0 H ASN A 29 -6.409 -9.909 -5.245 1.00 1.00 H new ATOM 0 HA ASN A 29 -7.548 -11.893 -6.902 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -5.284 -11.779 -5.608 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -6.193 -12.335 -4.216 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -5.992 -15.725 -5.241 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -6.219 -14.553 -3.938 1.00 1.00 H new ATOM 449 N MET A 30 -9.125 -11.435 -4.073 1.00 1.00 N ATOM 450 CA MET A 30 -10.339 -11.715 -3.301 1.00 1.00 C ATOM 451 C MET A 30 -11.621 -11.073 -3.875 1.00 1.00 C ATOM 452 O MET A 30 -12.726 -11.497 -3.538 1.00 1.00 O ATOM 453 CB MET A 30 -10.100 -11.246 -1.856 1.00 1.00 C ATOM 454 CG MET A 30 -10.782 -12.173 -0.845 1.00 1.00 C ATOM 455 SD MET A 30 -9.659 -13.313 0.010 1.00 1.00 S ATOM 456 CE MET A 30 -8.686 -12.120 0.975 1.00 1.00 C ATOM 0 H MET A 30 -8.607 -10.634 -3.712 1.00 1.00 H new ATOM 0 HA MET A 30 -10.520 -12.789 -3.350 1.00 1.00 H new ATOM 0 HB2 MET A 30 -9.029 -11.212 -1.656 1.00 1.00 H new ATOM 0 HB3 MET A 30 -10.479 -10.231 -1.734 1.00 1.00 H new ATOM 0 HG2 MET A 30 -11.295 -11.563 -0.101 1.00 1.00 H new ATOM 0 HG3 MET A 30 -11.545 -12.755 -1.362 1.00 1.00 H new ATOM 0 HE1 MET A 30 -8.217 -12.629 1.817 1.00 1.00 H new ATOM 0 HE2 MET A 30 -7.915 -11.682 0.341 1.00 1.00 H new ATOM 0 HE3 MET A 30 -9.341 -11.332 1.347 1.00 1.00 H new ATOM 466 N LEU A 31 -11.472 -10.087 -4.766 1.00 1.00 N ATOM 467 CA LEU A 31 -12.507 -9.327 -5.476 1.00 1.00 C ATOM 468 C LEU A 31 -12.748 -9.917 -6.875 1.00 1.00 C ATOM 469 O LEU A 31 -13.770 -9.638 -7.493 1.00 1.00 O ATOM 470 CB LEU A 31 -12.075 -7.833 -5.477 1.00 1.00 C ATOM 471 CG LEU A 31 -12.501 -6.933 -6.653 1.00 1.00 C ATOM 472 CD1 LEU A 31 -14.004 -6.650 -6.732 1.00 1.00 C ATOM 473 CD2 LEU A 31 -11.730 -5.605 -6.597 1.00 1.00 C ATOM 0 H LEU A 31 -10.539 -9.772 -5.033 1.00 1.00 H new ATOM 0 HA LEU A 31 -13.474 -9.396 -4.977 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -12.455 -7.380 -4.561 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -10.987 -7.805 -5.419 1.00 1.00 H new ATOM 0 HG LEU A 31 -12.256 -7.494 -7.555 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -14.209 -6.009 -7.590 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -14.546 -7.589 -6.843 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -14.328 -6.149 -5.820 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -12.035 -4.972 -7.430 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -11.948 -5.097 -5.657 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -10.660 -5.802 -6.663 1.00 1.00 H new ATOM 485 N THR A 32 -11.845 -10.782 -7.364 1.00 1.00 N ATOM 486 CA THR A 32 -11.904 -11.387 -8.706 1.00 1.00 C ATOM 487 C THR A 32 -11.981 -10.304 -9.799 1.00 1.00 C ATOM 488 O THR A 32 -12.667 -10.465 -10.807 1.00 1.00 O ATOM 489 CB THR A 32 -13.048 -12.426 -8.780 1.00 1.00 C ATOM 490 OG1 THR A 32 -13.052 -13.202 -7.598 1.00 1.00 O ATOM 491 CG2 THR A 32 -12.910 -13.419 -9.938 1.00 1.00 C ATOM 0 H THR A 32 -11.035 -11.088 -6.825 1.00 1.00 H new ATOM 0 HA THR A 32 -10.979 -11.932 -8.896 1.00 1.00 H new ATOM 0 HB THR A 32 -13.960 -11.846 -8.921 1.00 1.00 H new ATOM 0 HG1 THR A 32 -13.777 -13.860 -7.641 1.00 1.00 H new ATOM 0 HG21 THR A 32 -13.749 -14.115 -9.923 1.00 1.00 H new ATOM 0 HG22 THR A 32 -12.905 -12.877 -10.884 1.00 1.00 H new ATOM 0 HG23 THR A 32 -11.977 -13.973 -9.833 1.00 1.00 H new ATOM 499 N ARG A 33 -11.302 -9.165 -9.567 1.00 1.00 N ATOM 500 CA ARG A 33 -11.388 -7.970 -10.416 1.00 1.00 C ATOM 501 C ARG A 33 -11.079 -8.292 -11.889 1.00 1.00 C ATOM 502 O ARG A 33 -10.203 -9.118 -12.161 1.00 1.00 O ATOM 503 CB ARG A 33 -10.481 -6.850 -9.872 1.00 1.00 C ATOM 504 CG ARG A 33 -8.985 -7.028 -10.167 1.00 1.00 C ATOM 505 CD ARG A 33 -8.482 -6.346 -11.440 1.00 1.00 C ATOM 506 NE ARG A 33 -8.650 -4.884 -11.379 1.00 1.00 N ATOM 507 CZ ARG A 33 -8.277 -4.002 -12.299 1.00 1.00 C ATOM 508 NH1 ARG A 33 -7.801 -4.373 -13.460 1.00 1.00 N ATOM 509 NH2 ARG A 33 -8.393 -2.717 -12.070 1.00 1.00 N ATOM 0 H ARG A 33 -10.671 -9.051 -8.774 1.00 1.00 H new ATOM 0 HA ARG A 33 -12.417 -7.611 -10.385 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -10.809 -5.900 -10.294 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -10.618 -6.784 -8.793 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -8.417 -6.643 -9.320 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -8.770 -8.094 -10.237 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -7.429 -6.585 -11.589 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -9.023 -6.739 -12.301 1.00 1.00 H new ATOM 0 HE ARG A 33 -9.100 -4.510 -10.543 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -7.708 -5.365 -13.680 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -7.523 -3.671 -14.145 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -8.771 -2.389 -11.181 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -8.105 -2.044 -12.780 1.00 1.00 H new ATOM 523 N PRO A 34 -11.709 -7.594 -12.849 1.00 1.00 N ATOM 524 CA PRO A 34 -11.443 -7.810 -14.262 1.00 1.00 C ATOM 525 C PRO A 34 -10.052 -7.286 -14.628 1.00 1.00 C ATOM 526 O PRO A 34 -9.768 -6.088 -14.552 1.00 1.00 O ATOM 527 CB PRO A 34 -12.573 -7.111 -15.016 1.00 1.00 C ATOM 528 CG PRO A 34 -13.108 -6.056 -14.046 1.00 1.00 C ATOM 529 CD PRO A 34 -12.664 -6.511 -12.655 1.00 1.00 C ATOM 0 HA PRO A 34 -11.427 -8.867 -14.529 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -12.209 -6.652 -15.935 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -13.353 -7.817 -15.300 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -12.709 -5.069 -14.281 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -14.194 -5.983 -14.106 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -12.207 -5.687 -12.107 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -13.518 -6.850 -12.069 1.00 1.00 H new ATOM 537 N ARG A 35 -9.145 -8.203 -14.979 1.00 1.00 N ATOM 538 CA ARG A 35 -7.781 -7.878 -15.420 1.00 1.00 C ATOM 539 C ARG A 35 -7.687 -7.597 -16.926 1.00 1.00 C ATOM 540 O ARG A 35 -6.605 -7.288 -17.411 1.00 1.00 O ATOM 541 CB ARG A 35 -6.822 -8.996 -14.967 1.00 1.00 C ATOM 542 CG ARG A 35 -5.482 -8.451 -14.434 1.00 1.00 C ATOM 543 CD ARG A 35 -5.031 -9.197 -13.166 1.00 1.00 C ATOM 544 NE ARG A 35 -3.578 -9.440 -13.143 1.00 1.00 N ATOM 545 CZ ARG A 35 -2.602 -8.553 -12.993 1.00 1.00 C ATOM 546 NH1 ARG A 35 -2.846 -7.273 -12.817 1.00 1.00 N ATOM 547 NH2 ARG A 35 -1.351 -8.950 -13.025 1.00 1.00 N ATOM 0 H ARG A 35 -9.338 -9.205 -14.965 1.00 1.00 H new ATOM 0 HA ARG A 35 -7.482 -6.943 -14.946 1.00 1.00 H new ATOM 0 HB2 ARG A 35 -7.303 -9.589 -14.189 1.00 1.00 H new ATOM 0 HB3 ARG A 35 -6.630 -9.666 -15.805 1.00 1.00 H new ATOM 0 HG2 ARG A 35 -4.717 -8.547 -15.205 1.00 1.00 H new ATOM 0 HG3 ARG A 35 -5.582 -7.388 -14.215 1.00 1.00 H new ATOM 0 HD2 ARG A 35 -5.313 -8.617 -12.287 1.00 1.00 H new ATOM 0 HD3 ARG A 35 -5.557 -10.150 -13.102 1.00 1.00 H new ATOM 0 HE ARG A 35 -3.286 -10.411 -13.256 1.00 1.00 H new ATOM 0 HH11 ARG A 35 -3.808 -6.936 -12.793 1.00 1.00 H new ATOM 0 HH12 ARG A 35 -2.073 -6.617 -12.705 1.00 1.00 H new ATOM 0 HH21 ARG A 35 -1.132 -9.936 -13.165 1.00 1.00 H new ATOM 0 HH22 ARG A 35 -0.598 -8.272 -12.910 1.00 1.00 H new ATOM 561 N TYR A 36 -8.819 -7.674 -17.628 1.00 1.00 N ATOM 562 CA TYR A 36 -8.981 -7.489 -19.065 1.00 1.00 C ATOM 563 C TYR A 36 -9.969 -6.345 -19.363 1.00 1.00 C ATOM 564 O TYR A 36 -10.742 -5.910 -18.517 1.00 1.00 O ATOM 565 CB TYR A 36 -9.444 -8.828 -19.678 1.00 1.00 C ATOM 566 CG TYR A 36 -8.391 -9.508 -20.531 1.00 1.00 C ATOM 567 CD1 TYR A 36 -8.061 -8.959 -21.784 1.00 1.00 C ATOM 568 CD2 TYR A 36 -7.751 -10.685 -20.088 1.00 1.00 C ATOM 569 CE1 TYR A 36 -7.089 -9.570 -22.596 1.00 1.00 C ATOM 570 CE2 TYR A 36 -6.780 -11.304 -20.899 1.00 1.00 C ATOM 571 CZ TYR A 36 -6.447 -10.748 -22.153 1.00 1.00 C ATOM 572 OH TYR A 36 -5.530 -11.364 -22.946 1.00 1.00 O ATOM 0 H TYR A 36 -9.707 -7.882 -17.172 1.00 1.00 H new ATOM 0 HA TYR A 36 -8.032 -7.201 -19.517 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -9.738 -9.503 -18.874 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -10.331 -8.651 -20.286 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -8.558 -8.062 -22.124 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -8.005 -11.111 -19.129 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -6.834 -9.141 -23.554 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -6.290 -12.205 -20.561 1.00 1.00 H new ATOM 0 HH TYR A 36 -5.184 -12.159 -22.489 1.00 1.00 H new HETATM 582 N NH2 A 37 -9.977 -5.819 -20.577 1.00 1.00 N TER 585 NH2 A 37