USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 291 hydrogens (3 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 26 GLN : amide:sc= 0.955 K(o=3,f=-7.2!) USER MOD Set 1.2: A 29 LYS NZ :NH3+ -163:sc= 2.01 (180deg=0.801) USER MOD Single : A 2 SER OG : rot -84:sc= 0.0283 USER MOD Single : A 7 THR OG1 : rot 22:sc= 0.976 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 110:sc= 0.374 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.832 K(o=-0.83,f=-3.4!) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 30 LYS NZ :NH3+ -173:sc= 1.16 (180deg=1.06) USER MOD Single : A 32 LYS NZ :NH3+ 144:sc= 0.853 (180deg=0.449) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 7.644 3.118 -2.529 1.00 0.00 C HETATM 2 O ACE A 0 8.001 3.248 -3.698 1.00 0.00 O HETATM 3 CH3 ACE A 0 8.612 2.569 -1.488 1.00 0.00 C HETATM 0 H1 ACE A 0 8.759 3.309 -0.702 1.00 0.00 H new HETATM 0 H2 ACE A 0 8.202 1.656 -1.055 1.00 0.00 H new HETATM 0 H3 ACE A 0 9.569 2.348 -1.961 1.00 0.00 H new ATOM 7 N LEU A 1 6.419 3.438 -2.097 1.00 0.00 N ATOM 8 CA LEU A 1 5.366 3.967 -2.951 1.00 0.00 C ATOM 9 C LEU A 1 4.285 4.661 -2.113 1.00 0.00 C ATOM 10 O LEU A 1 4.282 4.554 -0.886 1.00 0.00 O ATOM 11 CB LEU A 1 4.805 2.858 -3.864 1.00 0.00 C ATOM 12 CG LEU A 1 4.512 1.496 -3.207 1.00 0.00 C ATOM 13 CD1 LEU A 1 3.585 1.598 -1.995 1.00 0.00 C ATOM 14 CD2 LEU A 1 3.844 0.577 -4.238 1.00 0.00 C ATOM 0 H LEU A 1 6.133 3.332 -1.124 1.00 0.00 H new ATOM 0 HA LEU A 1 5.784 4.731 -3.607 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.882 3.223 -4.313 1.00 0.00 H new ATOM 0 HB3 LEU A 1 5.513 2.697 -4.677 1.00 0.00 H new ATOM 0 HG LEU A 1 5.468 1.101 -2.863 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.419 0.604 -1.579 1.00 0.00 H new ATOM 0 HD12 LEU A 1 4.043 2.236 -1.239 1.00 0.00 H new ATOM 0 HD13 LEU A 1 2.631 2.027 -2.302 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.633 -0.390 -3.781 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.912 1.029 -4.578 1.00 0.00 H new ATOM 0 HD23 LEU A 1 4.512 0.438 -5.088 1.00 0.00 H new ATOM 26 N SER A 2 3.377 5.390 -2.776 1.00 0.00 N ATOM 27 CA SER A 2 2.278 6.104 -2.134 1.00 0.00 C ATOM 28 C SER A 2 1.114 5.156 -1.841 1.00 0.00 C ATOM 29 O SER A 2 1.034 4.078 -2.422 1.00 0.00 O ATOM 30 CB SER A 2 1.819 7.251 -3.042 1.00 0.00 C ATOM 31 OG SER A 2 1.295 6.750 -4.257 1.00 0.00 O ATOM 0 H SER A 2 3.391 5.498 -3.790 1.00 0.00 H new ATOM 0 HA SER A 2 2.625 6.512 -1.185 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.061 7.845 -2.531 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.658 7.915 -3.249 1.00 0.00 H new ATOM 0 HG SER A 2 2.028 6.587 -4.887 1.00 0.00 H new ATOM 37 N ILE A 3 0.194 5.570 -0.961 1.00 0.00 N ATOM 38 CA ILE A 3 -0.987 4.829 -0.560 1.00 0.00 C ATOM 39 C ILE A 3 -1.788 4.379 -1.791 1.00 0.00 C ATOM 40 O ILE A 3 -2.297 3.260 -1.821 1.00 0.00 O ATOM 41 CB ILE A 3 -1.781 5.768 0.364 1.00 0.00 C ATOM 42 CG1 ILE A 3 -1.495 5.332 1.802 1.00 0.00 C ATOM 43 CG2 ILE A 3 -3.305 5.685 0.165 1.00 0.00 C ATOM 44 CD1 ILE A 3 -0.036 5.555 2.217 1.00 0.00 C ATOM 0 H ILE A 3 0.265 6.474 -0.493 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.739 3.909 -0.030 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.472 6.789 0.138 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.148 5.883 2.479 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.741 4.276 1.911 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.799 6.374 0.850 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.553 5.953 -0.862 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.643 4.669 0.366 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.104 5.226 3.247 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.620 4.983 1.561 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.207 6.615 2.138 1.00 0.00 H new ATOM 56 N GLU A 4 -1.895 5.245 -2.806 1.00 0.00 N ATOM 57 CA GLU A 4 -2.621 4.956 -4.034 1.00 0.00 C ATOM 58 C GLU A 4 -1.927 3.832 -4.800 1.00 0.00 C ATOM 59 O GLU A 4 -2.558 2.845 -5.172 1.00 0.00 O ATOM 60 CB GLU A 4 -2.700 6.226 -4.892 1.00 0.00 C ATOM 61 CG GLU A 4 -3.822 7.145 -4.402 1.00 0.00 C ATOM 62 CD GLU A 4 -3.889 8.422 -5.233 1.00 0.00 C ATOM 63 OE1 GLU A 4 -3.463 9.473 -4.760 1.00 0.00 O ATOM 64 OE2 GLU A 4 -4.432 8.297 -6.477 1.00 0.00 O ATOM 0 H GLU A 4 -1.473 6.174 -2.791 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.632 4.631 -3.791 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.748 6.755 -4.854 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.874 5.956 -5.934 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.776 6.621 -4.458 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.658 7.397 -3.354 1.00 0.00 H new ATOM 72 N ASP A 5 -0.616 3.977 -5.021 1.00 0.00 N ATOM 73 CA ASP A 5 0.176 2.970 -5.707 1.00 0.00 C ATOM 74 C ASP A 5 0.153 1.646 -4.933 1.00 0.00 C ATOM 75 O ASP A 5 0.148 0.587 -5.554 1.00 0.00 O ATOM 76 CB ASP A 5 1.603 3.485 -5.905 1.00 0.00 C ATOM 77 CG ASP A 5 1.704 4.396 -7.124 1.00 0.00 C ATOM 78 OD1 ASP A 5 2.059 3.924 -8.202 1.00 0.00 O ATOM 79 OD2 ASP A 5 1.383 5.705 -6.920 1.00 0.00 O ATOM 0 H ASP A 5 -0.083 4.795 -4.728 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.256 2.777 -6.689 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.921 4.029 -5.016 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.283 2.641 -6.023 1.00 0.00 H new ATOM 85 N PHE A 6 0.111 1.697 -3.593 1.00 0.00 N ATOM 86 CA PHE A 6 -0.009 0.515 -2.752 1.00 0.00 C ATOM 87 C PHE A 6 -1.297 -0.238 -3.086 1.00 0.00 C ATOM 88 O PHE A 6 -1.229 -1.395 -3.493 1.00 0.00 O ATOM 89 CB PHE A 6 0.053 0.874 -1.259 1.00 0.00 C ATOM 90 CG PHE A 6 -0.232 -0.320 -0.370 1.00 0.00 C ATOM 91 CD1 PHE A 6 0.749 -1.310 -0.187 1.00 0.00 C ATOM 92 CD2 PHE A 6 -1.504 -0.482 0.212 1.00 0.00 C ATOM 93 CE1 PHE A 6 0.398 -2.529 0.413 1.00 0.00 C ATOM 94 CE2 PHE A 6 -1.857 -1.711 0.795 1.00 0.00 C ATOM 95 CZ PHE A 6 -0.918 -2.752 0.849 1.00 0.00 C ATOM 0 H PHE A 6 0.160 2.570 -3.067 1.00 0.00 H new ATOM 0 HA PHE A 6 0.840 -0.137 -2.959 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.040 1.272 -1.024 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.668 1.663 -1.047 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.766 -1.134 -0.506 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.208 0.337 0.210 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.144 -3.300 0.540 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.848 -1.854 1.200 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.207 -3.722 1.225 1.00 0.00 H new ATOM 105 N THR A 7 -2.462 0.403 -2.919 1.00 0.00 N ATOM 106 CA THR A 7 -3.757 -0.205 -3.164 1.00 0.00 C ATOM 107 C THR A 7 -3.844 -0.790 -4.575 1.00 0.00 C ATOM 108 O THR A 7 -4.329 -1.904 -4.745 1.00 0.00 O ATOM 109 CB THR A 7 -4.855 0.840 -2.927 1.00 0.00 C ATOM 110 OG1 THR A 7 -4.493 2.114 -3.410 1.00 0.00 O ATOM 111 CG2 THR A 7 -5.185 0.972 -1.441 1.00 0.00 C ATOM 0 H THR A 7 -2.521 1.372 -2.605 1.00 0.00 H new ATOM 0 HA THR A 7 -3.895 -1.035 -2.471 1.00 0.00 H new ATOM 0 HB THR A 7 -5.727 0.484 -3.475 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.801 2.019 -4.097 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.966 1.720 -1.307 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.532 0.012 -1.059 1.00 0.00 H new ATOM 0 HG23 THR A 7 -4.292 1.278 -0.896 1.00 0.00 H new ATOM 119 N GLN A 8 -3.356 -0.050 -5.577 1.00 0.00 N ATOM 120 CA GLN A 8 -3.317 -0.504 -6.961 1.00 0.00 C ATOM 121 C GLN A 8 -2.459 -1.763 -7.113 1.00 0.00 C ATOM 122 O GLN A 8 -2.889 -2.731 -7.738 1.00 0.00 O ATOM 123 CB GLN A 8 -2.782 0.623 -7.854 1.00 0.00 C ATOM 124 CG GLN A 8 -3.779 1.781 -7.978 1.00 0.00 C ATOM 125 CD GLN A 8 -3.126 3.005 -8.616 1.00 0.00 C ATOM 126 OE1 GLN A 8 -2.932 4.024 -7.958 1.00 0.00 O ATOM 127 NE2 GLN A 8 -2.781 2.908 -9.901 1.00 0.00 N ATOM 0 H GLN A 8 -2.976 0.887 -5.443 1.00 0.00 H new ATOM 0 HA GLN A 8 -4.330 -0.761 -7.269 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -1.843 0.995 -7.444 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -2.562 0.226 -8.845 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -4.633 1.467 -8.578 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.162 2.042 -6.991 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -2.959 2.044 -10.413 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -2.339 3.698 -10.371 1.00 0.00 H new ATOM 136 N ALA A 9 -1.241 -1.744 -6.560 1.00 0.00 N ATOM 137 CA ALA A 9 -0.247 -2.789 -6.766 1.00 0.00 C ATOM 138 C ALA A 9 -0.560 -4.061 -5.973 1.00 0.00 C ATOM 139 O ALA A 9 -0.161 -5.147 -6.393 1.00 0.00 O ATOM 140 CB ALA A 9 1.143 -2.252 -6.413 1.00 0.00 C ATOM 0 H ALA A 9 -0.920 -0.992 -5.951 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.272 -3.070 -7.819 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.886 -3.035 -6.568 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.376 -1.399 -7.051 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.158 -1.939 -5.369 1.00 0.00 H new ATOM 146 N PHE A 10 -1.243 -3.936 -4.827 1.00 0.00 N ATOM 147 CA PHE A 10 -1.544 -5.057 -3.939 1.00 0.00 C ATOM 148 C PHE A 10 -2.953 -5.587 -4.170 1.00 0.00 C ATOM 149 O PHE A 10 -3.159 -6.798 -4.193 1.00 0.00 O ATOM 150 CB PHE A 10 -1.377 -4.647 -2.468 1.00 0.00 C ATOM 151 CG PHE A 10 -0.219 -5.342 -1.792 1.00 0.00 C ATOM 152 CD1 PHE A 10 -0.397 -6.590 -1.164 1.00 0.00 C ATOM 153 CD2 PHE A 10 1.048 -4.739 -1.808 1.00 0.00 C ATOM 154 CE1 PHE A 10 0.696 -7.231 -0.556 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.122 -5.351 -1.147 1.00 0.00 C ATOM 156 CZ PHE A 10 1.958 -6.611 -0.548 1.00 0.00 C ATOM 0 H PHE A 10 -1.604 -3.043 -4.491 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.836 -5.853 -4.169 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.230 -3.568 -2.411 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.296 -4.873 -1.927 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.372 -7.054 -1.150 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.195 -3.805 -2.329 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.567 -8.199 -0.095 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.079 -4.852 -1.098 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.799 -7.102 -0.082 1.00 0.00 H new ATOM 166 N GLY A 11 -3.926 -4.677 -4.283 1.00 0.00 N ATOM 167 CA GLY A 11 -5.337 -5.024 -4.282 1.00 0.00 C ATOM 168 C GLY A 11 -5.836 -5.292 -2.859 1.00 0.00 C ATOM 169 O GLY A 11 -6.779 -6.061 -2.683 1.00 0.00 O ATOM 0 H GLY A 11 -3.749 -3.677 -4.378 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.915 -4.214 -4.727 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.498 -5.907 -4.900 1.00 0.00 H new ATOM 173 N MET A 12 -5.198 -4.677 -1.850 1.00 0.00 N ATOM 174 CA MET A 12 -5.569 -4.782 -0.443 1.00 0.00 C ATOM 175 C MET A 12 -5.571 -3.394 0.188 1.00 0.00 C ATOM 176 O MET A 12 -5.016 -2.441 -0.359 1.00 0.00 O ATOM 177 CB MET A 12 -4.611 -5.733 0.291 1.00 0.00 C ATOM 178 CG MET A 12 -5.037 -6.115 1.713 1.00 0.00 C ATOM 179 SD MET A 12 -4.417 -7.721 2.294 1.00 0.00 S ATOM 180 CE MET A 12 -2.700 -7.314 2.699 1.00 0.00 C ATOM 0 H MET A 12 -4.387 -4.077 -2.003 1.00 0.00 H new ATOM 0 HA MET A 12 -6.573 -5.198 -0.360 1.00 0.00 H new ATOM 0 HB2 MET A 12 -4.507 -6.644 -0.298 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.626 -5.268 0.336 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.695 -5.340 2.399 1.00 0.00 H new ATOM 0 HG3 MET A 12 -6.126 -6.124 1.760 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.193 -8.205 3.069 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.191 -6.952 1.806 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.681 -6.540 3.466 1.00 0.00 H new ATOM 190 N THR A 13 -6.215 -3.307 1.349 1.00 0.00 N ATOM 191 CA THR A 13 -6.386 -2.086 2.121 1.00 0.00 C ATOM 192 C THR A 13 -5.125 -1.740 2.918 1.00 0.00 C ATOM 193 O THR A 13 -4.491 -2.637 3.477 1.00 0.00 O ATOM 194 CB THR A 13 -7.643 -2.149 3.023 1.00 0.00 C ATOM 195 OG1 THR A 13 -7.381 -1.664 4.316 1.00 0.00 O ATOM 196 CG2 THR A 13 -8.226 -3.553 3.230 1.00 0.00 C ATOM 0 H THR A 13 -6.647 -4.118 1.792 1.00 0.00 H new ATOM 0 HA THR A 13 -6.546 -1.275 1.411 1.00 0.00 H new ATOM 0 HB THR A 13 -8.359 -1.536 2.476 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.841 -0.808 4.444 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.102 -3.492 3.875 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.514 -3.973 2.266 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.477 -4.193 3.696 1.00 0.00 H new ATOM 204 N PRO A 14 -4.779 -0.442 3.016 1.00 0.00 N ATOM 205 CA PRO A 14 -3.754 0.040 3.924 1.00 0.00 C ATOM 206 C PRO A 14 -4.035 -0.384 5.365 1.00 0.00 C ATOM 207 O PRO A 14 -3.089 -0.543 6.129 1.00 0.00 O ATOM 208 CB PRO A 14 -3.765 1.568 3.815 1.00 0.00 C ATOM 209 CG PRO A 14 -4.351 1.823 2.432 1.00 0.00 C ATOM 210 CD PRO A 14 -5.348 0.677 2.280 1.00 0.00 C ATOM 0 HA PRO A 14 -2.784 -0.380 3.658 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -4.373 2.022 4.598 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.762 1.984 3.909 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.839 2.796 2.371 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.586 1.801 1.656 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.324 0.952 2.679 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.493 0.422 1.230 1.00 0.00 H new ATOM 218 N ALA A 15 -5.311 -0.557 5.747 1.00 0.00 N ATOM 219 CA ALA A 15 -5.665 -0.916 7.118 1.00 0.00 C ATOM 220 C ALA A 15 -5.259 -2.360 7.416 1.00 0.00 C ATOM 221 O ALA A 15 -4.631 -2.626 8.440 1.00 0.00 O ATOM 222 CB ALA A 15 -7.157 -0.688 7.376 1.00 0.00 C ATOM 0 H ALA A 15 -6.110 -0.453 5.121 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.114 -0.266 7.798 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.395 -0.963 8.404 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -7.397 0.363 7.217 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -7.743 -1.302 6.692 1.00 0.00 H new ATOM 228 N ALA A 16 -5.592 -3.285 6.504 1.00 0.00 N ATOM 229 CA ALA A 16 -5.171 -4.679 6.589 1.00 0.00 C ATOM 230 C ALA A 16 -3.651 -4.778 6.683 1.00 0.00 C ATOM 231 O ALA A 16 -3.127 -5.531 7.501 1.00 0.00 O ATOM 232 CB ALA A 16 -5.673 -5.457 5.369 1.00 0.00 C ATOM 0 H ALA A 16 -6.164 -3.080 5.685 1.00 0.00 H new ATOM 0 HA ALA A 16 -5.602 -5.114 7.491 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.353 -6.496 5.443 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.762 -5.414 5.333 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.262 -5.015 4.461 1.00 0.00 H new ATOM 238 N PHE A 17 -2.953 -3.997 5.851 1.00 0.00 N ATOM 239 CA PHE A 17 -1.503 -3.914 5.872 1.00 0.00 C ATOM 240 C PHE A 17 -1.022 -3.424 7.241 1.00 0.00 C ATOM 241 O PHE A 17 -0.171 -4.057 7.860 1.00 0.00 O ATOM 242 CB PHE A 17 -1.025 -3.002 4.724 1.00 0.00 C ATOM 243 CG PHE A 17 0.152 -3.542 3.937 1.00 0.00 C ATOM 244 CD1 PHE A 17 0.055 -4.812 3.344 1.00 0.00 C ATOM 245 CD2 PHE A 17 1.323 -2.781 3.763 1.00 0.00 C ATOM 246 CE1 PHE A 17 1.123 -5.333 2.603 1.00 0.00 C ATOM 247 CE2 PHE A 17 2.416 -3.327 3.063 1.00 0.00 C ATOM 248 CZ PHE A 17 2.322 -4.615 2.508 1.00 0.00 C ATOM 0 H PHE A 17 -3.388 -3.405 5.143 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.070 -4.902 5.716 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.857 -2.835 4.040 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.753 -2.031 5.138 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.850 -5.390 3.460 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.383 -1.781 4.165 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.022 -6.286 2.106 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.326 -2.756 2.953 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.174 -5.051 2.008 1.00 0.00 H new ATOM 258 N SER A 18 -1.598 -2.310 7.708 1.00 0.00 N ATOM 259 CA SER A 18 -1.185 -1.567 8.894 1.00 0.00 C ATOM 260 C SER A 18 -1.248 -2.429 10.153 1.00 0.00 C ATOM 261 O SER A 18 -0.385 -2.304 11.020 1.00 0.00 O ATOM 262 CB SER A 18 -2.039 -0.304 9.053 1.00 0.00 C ATOM 263 OG SER A 18 -1.632 0.435 10.185 1.00 0.00 O ATOM 0 H SER A 18 -2.402 -1.886 7.244 1.00 0.00 H new ATOM 0 HA SER A 18 -0.144 -1.272 8.758 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.953 0.314 8.159 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.089 -0.579 9.151 1.00 0.00 H new ATOM 0 HG SER A 18 -2.188 1.238 10.269 1.00 0.00 H new ATOM 269 N ALA A 19 -2.260 -3.300 10.239 1.00 0.00 N ATOM 270 CA ALA A 19 -2.461 -4.217 11.353 1.00 0.00 C ATOM 271 C ALA A 19 -1.216 -5.056 11.666 1.00 0.00 C ATOM 272 O ALA A 19 -1.013 -5.429 12.820 1.00 0.00 O ATOM 273 CB ALA A 19 -3.655 -5.124 11.049 1.00 0.00 C ATOM 0 H ALA A 19 -2.975 -3.384 9.516 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.659 -3.619 12.242 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.810 -5.812 11.880 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.549 -4.515 10.911 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.459 -5.691 10.139 1.00 0.00 H new ATOM 279 N LEU A 20 -0.388 -5.365 10.657 1.00 0.00 N ATOM 280 CA LEU A 20 0.788 -6.209 10.843 1.00 0.00 C ATOM 281 C LEU A 20 1.957 -5.386 11.397 1.00 0.00 C ATOM 282 O LEU A 20 2.010 -4.183 11.154 1.00 0.00 O ATOM 283 CB LEU A 20 1.227 -6.835 9.509 1.00 0.00 C ATOM 284 CG LEU A 20 0.092 -7.326 8.594 1.00 0.00 C ATOM 285 CD1 LEU A 20 0.699 -7.732 7.249 1.00 0.00 C ATOM 286 CD2 LEU A 20 -0.673 -8.497 9.219 1.00 0.00 C ATOM 0 H LEU A 20 -0.518 -5.037 9.700 1.00 0.00 H new ATOM 0 HA LEU A 20 0.519 -6.996 11.547 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.817 -6.100 8.962 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.885 -7.677 9.724 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.628 -6.520 8.453 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.091 -8.084 6.585 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.195 -6.872 6.799 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.425 -8.530 7.404 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.466 -8.816 8.543 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.011 -9.328 9.392 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.109 -8.182 10.167 1.00 0.00 H new ATOM 298 N PRO A 21 2.931 -6.000 12.092 1.00 0.00 N ATOM 299 CA PRO A 21 4.174 -5.332 12.445 1.00 0.00 C ATOM 300 C PRO A 21 4.898 -4.825 11.197 1.00 0.00 C ATOM 301 O PRO A 21 4.876 -5.474 10.151 1.00 0.00 O ATOM 302 CB PRO A 21 5.036 -6.365 13.178 1.00 0.00 C ATOM 303 CG PRO A 21 4.380 -7.707 12.855 1.00 0.00 C ATOM 304 CD PRO A 21 2.913 -7.345 12.634 1.00 0.00 C ATOM 0 HA PRO A 21 3.977 -4.463 13.074 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.070 -6.335 12.834 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.052 -6.179 14.252 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.818 -8.164 11.968 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.499 -8.418 13.672 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.435 -8.041 11.945 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.352 -7.386 13.568 1.00 0.00 H new ATOM 312 N ARG A 22 5.543 -3.663 11.341 1.00 0.00 N ATOM 313 CA ARG A 22 6.257 -2.950 10.293 1.00 0.00 C ATOM 314 C ARG A 22 7.190 -3.860 9.502 1.00 0.00 C ATOM 315 O ARG A 22 7.176 -3.820 8.273 1.00 0.00 O ATOM 316 CB ARG A 22 7.024 -1.788 10.935 1.00 0.00 C ATOM 317 CG ARG A 22 7.892 -0.983 9.955 1.00 0.00 C ATOM 318 CD ARG A 22 7.147 -0.472 8.714 1.00 0.00 C ATOM 319 NE ARG A 22 5.866 0.155 9.067 1.00 0.00 N ATOM 320 CZ ARG A 22 4.751 0.111 8.317 1.00 0.00 C ATOM 321 NH1 ARG A 22 4.773 -0.385 7.072 1.00 0.00 N ATOM 322 NH2 ARG A 22 3.595 0.558 8.823 1.00 0.00 N ATOM 0 H ARG A 22 5.579 -3.176 12.237 1.00 0.00 H new ATOM 0 HA ARG A 22 5.535 -2.567 9.572 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.310 -1.114 11.407 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.661 -2.182 11.727 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.318 -0.130 10.484 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.725 -1.607 9.631 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.771 0.249 8.186 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.969 -1.301 8.029 1.00 0.00 H new ATOM 0 HE ARG A 22 5.819 0.663 9.950 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.646 -0.737 6.679 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.917 -0.410 6.518 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.564 0.929 9.772 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.746 0.527 8.259 1.00 0.00 H new ATOM 336 N TRP A 23 8.001 -4.671 10.192 1.00 0.00 N ATOM 337 CA TRP A 23 8.994 -5.504 9.524 1.00 0.00 C ATOM 338 C TRP A 23 8.325 -6.427 8.503 1.00 0.00 C ATOM 339 O TRP A 23 8.786 -6.544 7.369 1.00 0.00 O ATOM 340 CB TRP A 23 9.834 -6.277 10.553 1.00 0.00 C ATOM 341 CG TRP A 23 9.220 -7.543 11.075 1.00 0.00 C ATOM 342 CD1 TRP A 23 8.536 -7.661 12.234 1.00 0.00 C ATOM 343 CD2 TRP A 23 9.183 -8.866 10.459 1.00 0.00 C ATOM 344 NE1 TRP A 23 8.043 -8.942 12.363 1.00 0.00 N ATOM 345 CE2 TRP A 23 8.399 -9.725 11.284 1.00 0.00 C ATOM 346 CE3 TRP A 23 9.687 -9.415 9.259 1.00 0.00 C ATOM 347 CZ2 TRP A 23 8.126 -11.057 10.935 1.00 0.00 C ATOM 348 CZ3 TRP A 23 9.414 -10.747 8.896 1.00 0.00 C ATOM 349 CH2 TRP A 23 8.633 -11.567 9.730 1.00 0.00 C ATOM 0 H TRP A 23 7.985 -4.764 11.208 1.00 0.00 H new ATOM 0 HA TRP A 23 9.680 -4.862 8.971 1.00 0.00 H new ATOM 0 HB2 TRP A 23 10.795 -6.521 10.101 1.00 0.00 H new ATOM 0 HB3 TRP A 23 10.037 -5.618 11.397 1.00 0.00 H new ATOM 0 HD1 TRP A 23 8.396 -6.868 12.954 1.00 0.00 H new ATOM 0 HE1 TRP A 23 7.487 -9.269 13.153 1.00 0.00 H new ATOM 0 HE3 TRP A 23 10.293 -8.802 8.608 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 7.533 -11.682 11.586 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 9.807 -11.142 7.971 1.00 0.00 H new ATOM 0 HH2 TRP A 23 8.424 -12.587 9.444 1.00 0.00 H new ATOM 360 N LYS A 24 7.222 -7.061 8.916 1.00 0.00 N ATOM 361 CA LYS A 24 6.516 -8.037 8.115 1.00 0.00 C ATOM 362 C LYS A 24 5.862 -7.343 6.938 1.00 0.00 C ATOM 363 O LYS A 24 6.108 -7.696 5.791 1.00 0.00 O ATOM 364 CB LYS A 24 5.475 -8.755 8.981 1.00 0.00 C ATOM 365 CG LYS A 24 5.036 -10.070 8.330 1.00 0.00 C ATOM 366 CD LYS A 24 4.198 -10.923 9.289 1.00 0.00 C ATOM 367 CE LYS A 24 2.972 -10.157 9.796 1.00 0.00 C ATOM 368 NZ LYS A 24 2.086 -11.019 10.596 1.00 0.00 N ATOM 0 H LYS A 24 6.798 -6.901 9.830 1.00 0.00 H new ATOM 0 HA LYS A 24 7.214 -8.781 7.732 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.892 -8.955 9.968 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.609 -8.109 9.126 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.457 -9.856 7.432 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.915 -10.632 8.016 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.876 -11.833 8.782 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.812 -11.230 10.136 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.296 -9.309 10.399 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.419 -9.753 8.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.267 -10.467 10.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.757 -11.815 10.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.607 -11.384 11.418 1.00 0.00 H new ATOM 382 N GLN A 25 5.050 -6.341 7.269 1.00 0.00 N ATOM 383 CA GLN A 25 4.319 -5.467 6.379 1.00 0.00 C ATOM 384 C GLN A 25 5.179 -5.038 5.191 1.00 0.00 C ATOM 385 O GLN A 25 4.787 -5.225 4.043 1.00 0.00 O ATOM 386 CB GLN A 25 3.866 -4.286 7.234 1.00 0.00 C ATOM 387 CG GLN A 25 2.787 -3.430 6.580 1.00 0.00 C ATOM 388 CD GLN A 25 2.273 -2.355 7.534 1.00 0.00 C ATOM 389 OE1 GLN A 25 2.033 -1.224 7.116 1.00 0.00 O ATOM 390 NE2 GLN A 25 2.113 -2.690 8.819 1.00 0.00 N ATOM 0 H GLN A 25 4.879 -6.108 8.247 1.00 0.00 H new ATOM 0 HA GLN A 25 3.459 -5.968 5.935 1.00 0.00 H new ATOM 0 HB2 GLN A 25 3.491 -4.662 8.186 1.00 0.00 H new ATOM 0 HB3 GLN A 25 4.729 -3.659 7.457 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.188 -2.960 5.682 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.959 -4.065 6.265 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.323 -3.639 9.129 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.781 -1.996 9.489 1.00 0.00 H new ATOM 399 N GLN A 26 6.368 -4.491 5.461 1.00 0.00 N ATOM 400 CA GLN A 26 7.241 -3.990 4.416 1.00 0.00 C ATOM 401 C GLN A 26 7.882 -5.147 3.646 1.00 0.00 C ATOM 402 O GLN A 26 8.064 -5.050 2.433 1.00 0.00 O ATOM 403 CB GLN A 26 8.281 -3.057 5.053 1.00 0.00 C ATOM 404 CG GLN A 26 8.248 -1.652 4.440 1.00 0.00 C ATOM 405 CD GLN A 26 9.386 -1.429 3.448 1.00 0.00 C ATOM 406 OE1 GLN A 26 9.156 -1.333 2.246 1.00 0.00 O ATOM 407 NE2 GLN A 26 10.620 -1.333 3.949 1.00 0.00 N ATOM 0 H GLN A 26 6.743 -4.387 6.404 1.00 0.00 H new ATOM 0 HA GLN A 26 6.669 -3.419 3.685 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.097 -2.989 6.125 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.276 -3.484 4.927 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.294 -1.500 3.936 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.311 -0.909 5.235 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.770 -1.418 4.954 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.412 -1.174 3.326 1.00 0.00 H new ATOM 416 N ASN A 27 8.192 -6.253 4.336 1.00 0.00 N ATOM 417 CA ASN A 27 8.717 -7.448 3.696 1.00 0.00 C ATOM 418 C ASN A 27 7.701 -8.064 2.725 1.00 0.00 C ATOM 419 O ASN A 27 8.117 -8.654 1.731 1.00 0.00 O ATOM 420 CB ASN A 27 9.194 -8.460 4.748 1.00 0.00 C ATOM 421 CG ASN A 27 9.926 -9.642 4.114 1.00 0.00 C ATOM 422 OD1 ASN A 27 10.725 -9.465 3.198 1.00 0.00 O ATOM 423 ND2 ASN A 27 9.658 -10.856 4.596 1.00 0.00 N ATOM 0 H ASN A 27 8.084 -6.336 5.347 1.00 0.00 H new ATOM 0 HA ASN A 27 9.582 -7.159 3.099 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.855 -7.962 5.457 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.337 -8.825 5.314 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.122 -11.675 4.203 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.989 -10.966 5.358 1.00 0.00 H new ATOM 430 N LEU A 28 6.386 -7.927 2.966 1.00 0.00 N ATOM 431 CA LEU A 28 5.373 -8.399 2.021 1.00 0.00 C ATOM 432 C LEU A 28 5.598 -7.749 0.658 1.00 0.00 C ATOM 433 O LEU A 28 5.679 -8.433 -0.358 1.00 0.00 O ATOM 434 CB LEU A 28 3.933 -8.086 2.475 1.00 0.00 C ATOM 435 CG LEU A 28 3.545 -8.459 3.908 1.00 0.00 C ATOM 436 CD1 LEU A 28 2.042 -8.275 4.129 1.00 0.00 C ATOM 437 CD2 LEU A 28 3.920 -9.897 4.220 1.00 0.00 C ATOM 0 H LEU A 28 6.005 -7.493 3.807 1.00 0.00 H new ATOM 0 HA LEU A 28 5.480 -9.482 1.967 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.766 -7.016 2.349 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.249 -8.597 1.798 1.00 0.00 H new ATOM 0 HG LEU A 28 4.094 -7.795 4.576 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.789 -8.546 5.154 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.773 -7.234 3.952 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.492 -8.914 3.439 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.633 -10.134 5.244 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.401 -10.566 3.534 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.996 -10.025 4.106 1.00 0.00 H new ATOM 449 N LYS A 29 5.695 -6.416 0.658 1.00 0.00 N ATOM 450 CA LYS A 29 5.835 -5.587 -0.527 1.00 0.00 C ATOM 451 C LYS A 29 7.128 -5.907 -1.280 1.00 0.00 C ATOM 452 O LYS A 29 7.133 -5.953 -2.509 1.00 0.00 O ATOM 453 CB LYS A 29 5.734 -4.125 -0.070 1.00 0.00 C ATOM 454 CG LYS A 29 5.564 -3.120 -1.212 1.00 0.00 C ATOM 455 CD LYS A 29 5.096 -1.751 -0.694 1.00 0.00 C ATOM 456 CE LYS A 29 5.927 -1.195 0.469 1.00 0.00 C ATOM 457 NZ LYS A 29 7.348 -1.044 0.117 1.00 0.00 N ATOM 0 H LYS A 29 5.677 -5.871 1.520 1.00 0.00 H new ATOM 0 HA LYS A 29 5.042 -5.787 -1.248 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.890 -4.027 0.613 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.632 -3.869 0.493 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.510 -3.006 -1.741 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.841 -3.504 -1.931 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.122 -1.037 -1.517 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.057 -1.833 -0.375 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.525 -0.228 0.770 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.836 -1.860 1.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.912 -0.948 0.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.666 -1.882 -0.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.471 -0.196 -0.472 1.00 0.00 H new ATOM 471 N LYS A 30 8.213 -6.168 -0.544 1.00 0.00 N ATOM 472 CA LYS A 30 9.495 -6.531 -1.102 1.00 0.00 C ATOM 473 C LYS A 30 9.436 -7.913 -1.760 1.00 0.00 C ATOM 474 O LYS A 30 9.842 -8.057 -2.911 1.00 0.00 O ATOM 475 CB LYS A 30 10.525 -6.441 0.025 1.00 0.00 C ATOM 476 CG LYS A 30 11.931 -6.583 -0.544 1.00 0.00 C ATOM 477 CD LYS A 30 13.029 -6.351 0.502 1.00 0.00 C ATOM 478 CE LYS A 30 13.019 -4.947 1.124 1.00 0.00 C ATOM 479 NZ LYS A 30 13.051 -3.879 0.107 1.00 0.00 N ATOM 0 H LYS A 30 8.212 -6.129 0.475 1.00 0.00 H new ATOM 0 HA LYS A 30 9.786 -5.849 -1.901 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.428 -5.487 0.543 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.341 -7.223 0.761 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.046 -7.581 -0.968 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.060 -5.873 -1.361 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.920 -7.089 1.297 1.00 0.00 H new ATOM 0 HD3 LYS A 30 14.000 -6.524 0.038 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.127 -4.832 1.739 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.878 -4.840 1.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 13.162 -2.957 0.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.851 -4.038 -0.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.163 -3.888 -0.434 1.00 0.00 H new ATOM 493 N GLU A 31 8.915 -8.917 -1.043 1.00 0.00 N ATOM 494 CA GLU A 31 8.739 -10.277 -1.543 1.00 0.00 C ATOM 495 C GLU A 31 7.864 -10.297 -2.799 1.00 0.00 C ATOM 496 O GLU A 31 8.165 -11.021 -3.745 1.00 0.00 O ATOM 497 CB GLU A 31 8.121 -11.159 -0.453 1.00 0.00 C ATOM 498 CG GLU A 31 9.132 -11.467 0.658 1.00 0.00 C ATOM 499 CD GLU A 31 8.455 -12.124 1.857 1.00 0.00 C ATOM 500 OE1 GLU A 31 8.788 -13.258 2.194 1.00 0.00 O ATOM 501 OE2 GLU A 31 7.505 -11.377 2.488 1.00 0.00 O ATOM 0 H GLU A 31 8.599 -8.799 -0.080 1.00 0.00 H new ATOM 0 HA GLU A 31 9.719 -10.671 -1.811 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.252 -10.658 -0.027 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.768 -12.091 -0.894 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.911 -12.125 0.272 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.621 -10.545 0.974 1.00 0.00 H new ATOM 509 N LYS A 32 6.792 -9.493 -2.812 1.00 0.00 N ATOM 510 CA LYS A 32 5.883 -9.367 -3.945 1.00 0.00 C ATOM 511 C LYS A 32 6.572 -8.762 -5.177 1.00 0.00 C ATOM 512 O LYS A 32 6.044 -8.867 -6.282 1.00 0.00 O ATOM 513 CB LYS A 32 4.663 -8.539 -3.514 1.00 0.00 C ATOM 514 CG LYS A 32 3.447 -8.769 -4.422 1.00 0.00 C ATOM 515 CD LYS A 32 2.207 -8.102 -3.816 1.00 0.00 C ATOM 516 CE LYS A 32 0.938 -8.405 -4.622 1.00 0.00 C ATOM 517 NZ LYS A 32 0.937 -7.741 -5.939 1.00 0.00 N ATOM 0 H LYS A 32 6.533 -8.905 -2.020 1.00 0.00 H new ATOM 0 HA LYS A 32 5.556 -10.363 -4.245 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.399 -8.793 -2.487 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.924 -7.481 -3.523 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.641 -8.361 -5.414 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.272 -9.838 -4.545 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.075 -8.446 -2.790 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.360 -7.024 -3.773 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.848 -9.482 -4.761 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.065 -8.083 -4.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.485 -8.362 -6.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.410 -6.847 -5.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.916 -7.546 -6.230 1.00 0.00 H new ATOM 531 N GLY A 33 7.743 -8.136 -4.996 1.00 0.00 N ATOM 532 CA GLY A 33 8.529 -7.555 -6.071 1.00 0.00 C ATOM 533 C GLY A 33 8.119 -6.115 -6.377 1.00 0.00 C ATOM 534 O GLY A 33 8.491 -5.591 -7.424 1.00 0.00 O ATOM 0 H GLY A 33 8.171 -8.022 -4.077 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.585 -7.580 -5.801 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.416 -8.161 -6.970 1.00 0.00 H new ATOM 538 N LEU A 34 7.367 -5.470 -5.473 1.00 0.00 N ATOM 539 CA LEU A 34 6.992 -4.071 -5.612 1.00 0.00 C ATOM 540 C LEU A 34 8.170 -3.214 -5.144 1.00 0.00 C ATOM 541 O LEU A 34 8.863 -2.619 -5.966 1.00 0.00 O ATOM 542 CB LEU A 34 5.719 -3.786 -4.803 1.00 0.00 C ATOM 543 CG LEU A 34 4.407 -4.178 -5.504 1.00 0.00 C ATOM 544 CD1 LEU A 34 4.443 -5.560 -6.164 1.00 0.00 C ATOM 545 CD2 LEU A 34 3.284 -4.153 -4.460 1.00 0.00 C ATOM 0 H LEU A 34 7.006 -5.911 -4.627 1.00 0.00 H new ATOM 0 HA LEU A 34 6.770 -3.829 -6.651 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.781 -4.320 -3.855 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.685 -2.722 -4.568 1.00 0.00 H new ATOM 0 HG LEU A 34 4.243 -3.460 -6.307 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.482 -5.763 -6.636 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.230 -5.583 -6.918 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.643 -6.319 -5.408 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.341 -4.428 -4.933 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.511 -4.862 -3.664 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.200 -3.151 -4.040 1.00 0.00 H new ATOM 557 N PHE A 35 8.387 -3.162 -3.824 1.00 0.00 N ATOM 558 CA PHE A 35 9.426 -2.363 -3.187 1.00 0.00 C ATOM 559 C PHE A 35 9.798 -2.994 -1.844 1.00 0.00 C ATOM 560 O PHE A 35 8.893 -3.083 -0.986 1.00 0.00 O ATOM 561 CB PHE A 35 8.934 -0.924 -2.977 1.00 0.00 C ATOM 562 CG PHE A 35 8.813 -0.085 -4.233 1.00 0.00 C ATOM 563 CD1 PHE A 35 9.950 0.550 -4.766 1.00 0.00 C ATOM 564 CD2 PHE A 35 7.567 0.061 -4.872 1.00 0.00 C ATOM 565 CE1 PHE A 35 9.840 1.332 -5.928 1.00 0.00 C ATOM 566 CE2 PHE A 35 7.460 0.835 -6.041 1.00 0.00 C ATOM 567 CZ PHE A 35 8.596 1.475 -6.566 1.00 0.00 C ATOM 568 OXT PHE A 35 10.981 -3.365 -1.687 1.00 0.00 O ATOM 0 H PHE A 35 7.826 -3.691 -3.156 1.00 0.00 H new ATOM 0 HA PHE A 35 10.306 -2.337 -3.830 1.00 0.00 H new ATOM 0 HB2 PHE A 35 7.960 -0.959 -2.490 1.00 0.00 H new ATOM 0 HB3 PHE A 35 9.616 -0.422 -2.290 1.00 0.00 H new ATOM 0 HD1 PHE A 35 10.908 0.436 -4.281 1.00 0.00 H new ATOM 0 HD2 PHE A 35 6.692 -0.422 -4.464 1.00 0.00 H new ATOM 0 HE1 PHE A 35 10.713 1.824 -6.332 1.00 0.00 H new ATOM 0 HE2 PHE A 35 6.505 0.938 -6.535 1.00 0.00 H new ATOM 0 HZ PHE A 35 8.513 2.076 -7.459 1.00 0.00 H new TER 578 PHE A 35