USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 419 hydrogens (0 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 22 GLN : amide:sc= 0.271 X(o=0.23,f=-0.21) USER MOD Set 1.2: A 26 TYR OH : rot -30:sc= -0.0367 USER MOD Single : A 1 THR N :NH3+ -154:sc= -1.41! (180deg=-3.14!) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.223 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0899 USER MOD Single : A 6 MET CE :methyl -119:sc=-0.00569 (180deg=-1.11) USER MOD Single : A 9 ASN : amide:sc= -0.797 K(o=-0.8,f=-11!) USER MOD Single : A 13 GLN : amide:sc= -0.316 K(o=-0.32,f=-4.8!) USER MOD Single : A 16 LYS NZ :NH3+ 170:sc= 2.25 (180deg=1.81) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.0344 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 164:sc= 0.763 USER MOD Single : A 31 THR OG1 : rot 150:sc= 0.364 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 48:sc= 0.157 USER MOD Single : A 44 THR OG1 : rot 152:sc= 1.08 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 148:sc= 1.24 (180deg=-4.66!) USER MOD Single : A 52 LYS NZ :NH3+ 176:sc= -0.613! (180deg=-0.846!) USER MOD Single : A 53 TYR OH : rot 151:sc= 0.744 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0.0659 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 9.860 2.264 9.397 1.00 0.00 N ATOM 2 CA THR A 1 9.305 3.549 9.023 1.00 0.00 C ATOM 3 C THR A 1 10.027 4.116 7.787 1.00 0.00 C ATOM 4 O THR A 1 10.670 5.153 7.846 1.00 0.00 O ATOM 5 CB THR A 1 9.491 4.429 10.273 1.00 0.00 C ATOM 6 OG1 THR A 1 10.617 3.897 10.970 1.00 0.00 O ATOM 7 CG2 THR A 1 8.247 4.381 11.175 1.00 0.00 C ATOM 0 H1 THR A 1 9.140 1.708 9.901 1.00 0.00 H new ATOM 0 H2 THR A 1 10.157 1.752 8.542 1.00 0.00 H new ATOM 0 H3 THR A 1 10.682 2.408 10.017 1.00 0.00 H new ATOM 0 HA THR A 1 8.255 3.492 8.735 1.00 0.00 H new ATOM 0 HB THR A 1 9.642 5.471 9.992 1.00 0.00 H new ATOM 0 HG1 THR A 1 10.781 4.426 11.779 1.00 0.00 H new ATOM 0 HG21 THR A 1 8.407 5.012 12.050 1.00 0.00 H new ATOM 0 HG22 THR A 1 7.381 4.743 10.620 1.00 0.00 H new ATOM 0 HG23 THR A 1 8.069 3.354 11.495 1.00 0.00 H new ATOM 17 N ALA A 2 9.885 3.376 6.668 1.00 0.00 N ATOM 18 CA ALA A 2 10.533 3.800 5.426 1.00 0.00 C ATOM 19 C ALA A 2 9.670 3.387 4.227 1.00 0.00 C ATOM 20 O ALA A 2 10.110 2.686 3.325 1.00 0.00 O ATOM 21 CB ALA A 2 11.922 3.150 5.345 1.00 0.00 C ATOM 0 H ALA A 2 9.346 2.513 6.605 1.00 0.00 H new ATOM 0 HA ALA A 2 10.644 4.884 5.410 1.00 0.00 H new ATOM 0 HB1 ALA A 2 12.415 3.459 4.423 1.00 0.00 H new ATOM 0 HB2 ALA A 2 12.521 3.464 6.200 1.00 0.00 H new ATOM 0 HB3 ALA A 2 11.817 2.065 5.355 1.00 0.00 H new ATOM 27 N LEU A 3 8.407 3.848 4.285 1.00 0.00 N ATOM 28 CA LEU A 3 7.426 3.460 3.279 1.00 0.00 C ATOM 29 C LEU A 3 7.109 4.618 2.300 1.00 0.00 C ATOM 30 O LEU A 3 6.057 5.245 2.311 1.00 0.00 O ATOM 31 CB LEU A 3 6.210 2.802 3.973 1.00 0.00 C ATOM 32 CG LEU A 3 5.553 3.491 5.194 1.00 0.00 C ATOM 33 CD1 LEU A 3 6.200 3.168 6.547 1.00 0.00 C ATOM 34 CD2 LEU A 3 5.373 4.992 5.050 1.00 0.00 C ATOM 0 H LEU A 3 8.055 4.477 5.007 1.00 0.00 H new ATOM 0 HA LEU A 3 7.839 2.696 2.621 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.435 2.673 3.217 1.00 0.00 H new ATOM 0 HB3 LEU A 3 6.517 1.805 4.289 1.00 0.00 H new ATOM 0 HG LEU A 3 4.562 3.038 5.196 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.670 3.697 7.339 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.147 2.095 6.729 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.244 3.483 6.536 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.906 5.391 5.951 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.345 5.463 4.907 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.738 5.201 4.189 1.00 0.00 H new ATOM 46 N PHE A 4 8.115 4.832 1.428 1.00 0.00 N ATOM 47 CA PHE A 4 8.030 5.834 0.358 1.00 0.00 C ATOM 48 C PHE A 4 7.387 5.078 -0.848 1.00 0.00 C ATOM 49 O PHE A 4 6.675 4.116 -0.599 1.00 0.00 O ATOM 50 CB PHE A 4 9.464 6.414 0.183 1.00 0.00 C ATOM 51 CG PHE A 4 10.132 6.662 1.513 1.00 0.00 C ATOM 52 CD1 PHE A 4 9.619 7.611 2.393 1.00 0.00 C ATOM 53 CD2 PHE A 4 11.269 5.946 1.881 1.00 0.00 C ATOM 54 CE1 PHE A 4 10.229 7.840 3.620 1.00 0.00 C ATOM 55 CE2 PHE A 4 11.882 6.178 3.105 1.00 0.00 C ATOM 56 CZ PHE A 4 11.363 7.124 3.976 1.00 0.00 C ATOM 0 H PHE A 4 8.997 4.320 1.448 1.00 0.00 H new ATOM 0 HA PHE A 4 7.404 6.710 0.530 1.00 0.00 H new ATOM 0 HB2 PHE A 4 10.067 5.721 -0.404 1.00 0.00 H new ATOM 0 HB3 PHE A 4 9.413 7.347 -0.378 1.00 0.00 H new ATOM 0 HD1 PHE A 4 8.739 8.174 2.119 1.00 0.00 H new ATOM 0 HD2 PHE A 4 11.677 5.205 1.209 1.00 0.00 H new ATOM 0 HE1 PHE A 4 9.820 8.576 4.297 1.00 0.00 H new ATOM 0 HE2 PHE A 4 12.765 5.620 3.379 1.00 0.00 H new ATOM 0 HZ PHE A 4 11.840 7.303 4.928 1.00 0.00 H new ATOM 66 N THR A 5 7.644 5.435 -2.134 1.00 0.00 N ATOM 67 CA THR A 5 7.032 4.643 -3.202 1.00 0.00 C ATOM 68 C THR A 5 7.984 3.551 -3.675 1.00 0.00 C ATOM 69 O THR A 5 7.604 2.448 -4.050 1.00 0.00 O ATOM 70 CB THR A 5 6.797 5.561 -4.411 1.00 0.00 C ATOM 71 OG1 THR A 5 7.985 6.304 -4.674 1.00 0.00 O ATOM 72 CG2 THR A 5 5.674 6.564 -4.162 1.00 0.00 C ATOM 0 H THR A 5 8.231 6.214 -2.432 1.00 0.00 H new ATOM 0 HA THR A 5 6.109 4.205 -2.821 1.00 0.00 H new ATOM 0 HB THR A 5 6.522 4.924 -5.251 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.840 6.890 -5.446 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.544 7.191 -5.044 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.747 6.029 -3.958 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.928 7.189 -3.306 1.00 0.00 H new ATOM 80 N MET A 6 9.251 3.982 -3.671 1.00 0.00 N ATOM 81 CA MET A 6 10.345 3.182 -4.196 1.00 0.00 C ATOM 82 C MET A 6 10.052 3.040 -5.705 1.00 0.00 C ATOM 83 O MET A 6 9.764 4.031 -6.363 1.00 0.00 O ATOM 84 CB MET A 6 10.490 1.853 -3.412 1.00 0.00 C ATOM 85 CG MET A 6 10.290 1.992 -1.894 1.00 0.00 C ATOM 86 SD MET A 6 10.668 0.442 -1.055 1.00 0.00 S ATOM 87 CE MET A 6 9.878 0.772 0.532 1.00 0.00 C ATOM 0 H MET A 6 9.537 4.890 -3.305 1.00 0.00 H new ATOM 0 HA MET A 6 11.325 3.643 -4.069 1.00 0.00 H new ATOM 0 HB2 MET A 6 9.766 1.135 -3.798 1.00 0.00 H new ATOM 0 HB3 MET A 6 11.481 1.439 -3.600 1.00 0.00 H new ATOM 0 HG2 MET A 6 10.931 2.785 -1.509 1.00 0.00 H new ATOM 0 HG3 MET A 6 9.261 2.284 -1.683 1.00 0.00 H new ATOM 0 HE1 MET A 6 10.626 0.744 1.324 1.00 0.00 H new ATOM 0 HE2 MET A 6 9.412 1.757 0.509 1.00 0.00 H new ATOM 0 HE3 MET A 6 9.118 0.015 0.724 1.00 0.00 H new ATOM 97 N GLY A 7 10.049 1.779 -6.177 1.00 0.00 N ATOM 98 CA GLY A 7 9.674 1.463 -7.555 1.00 0.00 C ATOM 99 C GLY A 7 8.193 1.776 -7.888 1.00 0.00 C ATOM 100 O GLY A 7 7.796 1.791 -9.044 1.00 0.00 O ATOM 0 H GLY A 7 10.304 0.965 -5.617 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.316 2.024 -8.234 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.862 0.405 -7.739 1.00 0.00 H new ATOM 104 N GLY A 8 7.425 2.001 -6.800 1.00 0.00 N ATOM 105 CA GLY A 8 6.002 2.337 -6.807 1.00 0.00 C ATOM 106 C GLY A 8 5.620 3.393 -7.851 1.00 0.00 C ATOM 107 O GLY A 8 6.457 4.110 -8.381 1.00 0.00 O ATOM 0 H GLY A 8 7.806 1.949 -5.855 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.425 1.431 -6.993 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.719 2.698 -5.818 1.00 0.00 H new ATOM 111 N ASN A 9 4.301 3.422 -8.133 1.00 0.00 N ATOM 112 CA ASN A 9 3.812 4.268 -9.227 1.00 0.00 C ATOM 113 C ASN A 9 2.936 5.438 -8.750 1.00 0.00 C ATOM 114 O ASN A 9 2.443 6.209 -9.565 1.00 0.00 O ATOM 115 CB ASN A 9 3.068 3.377 -10.256 1.00 0.00 C ATOM 116 CG ASN A 9 1.708 2.844 -9.763 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.231 3.200 -8.699 1.00 0.00 O ATOM 118 ND2 ASN A 9 1.038 2.069 -10.625 1.00 0.00 N ATOM 0 H ASN A 9 3.585 2.890 -7.638 1.00 0.00 H new ATOM 0 HA ASN A 9 4.674 4.738 -9.700 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.911 3.950 -11.170 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.705 2.531 -10.515 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.094 1.755 -10.401 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.472 1.792 -11.506 1.00 0.00 H new ATOM 125 N ALA A 10 2.753 5.550 -7.423 1.00 0.00 N ATOM 126 CA ALA A 10 1.872 6.573 -6.858 1.00 0.00 C ATOM 127 C ALA A 10 2.441 8.008 -6.818 1.00 0.00 C ATOM 128 O ALA A 10 2.350 8.674 -5.796 1.00 0.00 O ATOM 129 CB ALA A 10 1.520 6.143 -5.435 1.00 0.00 C ATOM 0 H ALA A 10 3.201 4.948 -6.732 1.00 0.00 H new ATOM 0 HA ALA A 10 1.011 6.633 -7.523 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.862 6.885 -4.983 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.014 5.178 -5.461 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.432 6.059 -4.844 1.00 0.00 H new ATOM 135 N GLU A 11 3.016 8.469 -7.945 1.00 0.00 N ATOM 136 CA GLU A 11 3.491 9.851 -8.055 1.00 0.00 C ATOM 137 C GLU A 11 4.375 10.326 -6.862 1.00 0.00 C ATOM 138 O GLU A 11 4.297 11.467 -6.426 1.00 0.00 O ATOM 139 CB GLU A 11 2.284 10.797 -8.257 1.00 0.00 C ATOM 140 CG GLU A 11 1.596 10.705 -9.636 1.00 0.00 C ATOM 141 CD GLU A 11 0.791 9.423 -9.903 1.00 0.00 C ATOM 142 OE1 GLU A 11 0.264 8.806 -8.973 1.00 0.00 O ATOM 143 OE2 GLU A 11 0.687 9.022 -11.063 1.00 0.00 O ATOM 0 H GLU A 11 3.160 7.906 -8.783 1.00 0.00 H new ATOM 0 HA GLU A 11 4.149 9.884 -8.924 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.544 10.584 -7.485 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.618 11.823 -8.104 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.928 11.559 -9.744 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.360 10.798 -10.408 1.00 0.00 H new ATOM 150 N GLY A 12 5.226 9.401 -6.369 1.00 0.00 N ATOM 151 CA GLY A 12 6.150 9.753 -5.274 1.00 0.00 C ATOM 152 C GLY A 12 5.462 9.848 -3.887 1.00 0.00 C ATOM 153 O GLY A 12 6.107 10.172 -2.899 1.00 0.00 O ATOM 0 H GLY A 12 5.292 8.438 -6.699 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.944 9.008 -5.226 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.623 10.708 -5.502 1.00 0.00 H new ATOM 157 N GLN A 13 4.141 9.574 -3.844 1.00 0.00 N ATOM 158 CA GLN A 13 3.406 9.657 -2.582 1.00 0.00 C ATOM 159 C GLN A 13 3.790 8.475 -1.652 1.00 0.00 C ATOM 160 O GLN A 13 3.833 7.332 -2.087 1.00 0.00 O ATOM 161 CB GLN A 13 1.880 9.649 -2.824 1.00 0.00 C ATOM 162 CG GLN A 13 1.326 10.866 -3.602 1.00 0.00 C ATOM 163 CD GLN A 13 1.464 12.177 -2.797 1.00 0.00 C ATOM 164 OE1 GLN A 13 1.960 12.196 -1.679 1.00 0.00 O ATOM 165 NE2 GLN A 13 0.961 13.268 -3.395 1.00 0.00 N ATOM 0 H GLN A 13 3.581 9.301 -4.651 1.00 0.00 H new ATOM 0 HA GLN A 13 3.678 10.597 -2.102 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.620 8.742 -3.369 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.376 9.596 -1.859 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.857 10.964 -4.549 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.276 10.696 -3.842 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.558 13.197 -4.329 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.981 14.168 -2.915 1.00 0.00 H new ATOM 174 N PRO A 14 4.048 8.772 -0.348 1.00 0.00 N ATOM 175 CA PRO A 14 4.363 7.732 0.633 1.00 0.00 C ATOM 176 C PRO A 14 3.117 6.880 0.923 1.00 0.00 C ATOM 177 O PRO A 14 1.996 7.322 0.700 1.00 0.00 O ATOM 178 CB PRO A 14 4.791 8.521 1.878 1.00 0.00 C ATOM 179 CG PRO A 14 4.071 9.870 1.755 1.00 0.00 C ATOM 180 CD PRO A 14 3.971 10.107 0.246 1.00 0.00 C ATOM 0 HA PRO A 14 5.134 7.040 0.293 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.505 8.002 2.793 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.873 8.652 1.911 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.085 9.839 2.219 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.630 10.666 2.247 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.036 10.603 -0.015 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.780 10.745 -0.109 1.00 0.00 H new ATOM 188 N CYS A 15 3.366 5.650 1.425 1.00 0.00 N ATOM 189 CA CYS A 15 2.261 4.752 1.760 1.00 0.00 C ATOM 190 C CYS A 15 1.233 5.461 2.662 1.00 0.00 C ATOM 191 O CYS A 15 1.571 6.260 3.528 1.00 0.00 O ATOM 192 CB CYS A 15 2.766 3.532 2.537 1.00 0.00 C ATOM 193 SG CYS A 15 3.711 2.349 1.542 1.00 0.00 S ATOM 0 H CYS A 15 4.297 5.273 1.600 1.00 0.00 H new ATOM 0 HA CYS A 15 1.805 4.449 0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.391 3.875 3.362 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.912 3.017 2.977 1.00 0.00 H new ATOM 198 N LYS A 16 -0.032 5.119 2.371 1.00 0.00 N ATOM 199 CA LYS A 16 -1.178 5.700 3.043 1.00 0.00 C ATOM 200 C LYS A 16 -1.851 4.532 3.777 1.00 0.00 C ATOM 201 O LYS A 16 -2.220 3.531 3.177 1.00 0.00 O ATOM 202 CB LYS A 16 -2.037 6.317 1.899 1.00 0.00 C ATOM 203 CG LYS A 16 -3.458 6.891 2.142 1.00 0.00 C ATOM 204 CD LYS A 16 -4.344 5.865 2.851 1.00 0.00 C ATOM 205 CE LYS A 16 -5.843 6.113 2.671 1.00 0.00 C ATOM 206 NZ LYS A 16 -6.673 6.311 3.866 1.00 0.00 N ATOM 0 H LYS A 16 -0.277 4.430 1.660 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.975 6.480 3.776 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.445 7.122 1.464 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.138 5.547 1.134 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.391 7.798 2.743 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.909 7.172 1.190 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.102 4.870 2.477 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.110 5.871 3.916 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.959 6.993 2.038 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.254 5.268 2.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.620 6.633 3.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.754 5.414 4.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.234 7.027 4.479 1.00 0.00 H new ATOM 220 N PHE A 17 -2.000 4.724 5.099 1.00 0.00 N ATOM 221 CA PHE A 17 -2.693 3.762 5.948 1.00 0.00 C ATOM 222 C PHE A 17 -3.820 4.572 6.610 1.00 0.00 C ATOM 223 O PHE A 17 -3.589 5.719 6.974 1.00 0.00 O ATOM 224 CB PHE A 17 -1.735 3.233 7.038 1.00 0.00 C ATOM 225 CG PHE A 17 -0.510 2.545 6.485 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.619 1.482 5.596 1.00 0.00 C ATOM 227 CD2 PHE A 17 0.763 2.952 6.870 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.510 0.841 5.108 1.00 0.00 C ATOM 229 CE2 PHE A 17 1.893 2.309 6.390 1.00 0.00 C ATOM 230 CZ PHE A 17 1.773 1.248 5.506 1.00 0.00 C ATOM 0 H PHE A 17 -1.646 5.541 5.596 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.061 2.904 5.385 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.421 4.065 7.668 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.276 2.535 7.677 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.597 1.150 5.281 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.873 3.781 7.553 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.404 0.020 4.414 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.872 2.636 6.706 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.653 0.745 5.132 1.00 0.00 H new ATOM 240 N PRO A 18 -5.043 3.995 6.749 1.00 0.00 N ATOM 241 CA PRO A 18 -5.478 2.723 6.170 1.00 0.00 C ATOM 242 C PRO A 18 -5.850 2.905 4.687 1.00 0.00 C ATOM 243 O PRO A 18 -6.567 3.844 4.363 1.00 0.00 O ATOM 244 CB PRO A 18 -6.781 2.414 6.926 1.00 0.00 C ATOM 245 CG PRO A 18 -7.329 3.778 7.352 1.00 0.00 C ATOM 246 CD PRO A 18 -6.081 4.643 7.549 1.00 0.00 C ATOM 0 HA PRO A 18 -4.706 1.957 6.244 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.490 1.886 6.289 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.593 1.777 7.791 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.987 4.197 6.591 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.910 3.704 8.271 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.254 5.667 7.217 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.796 4.692 8.600 1.00 0.00 H new ATOM 254 N PHE A 19 -5.381 1.999 3.814 1.00 0.00 N ATOM 255 CA PHE A 19 -5.808 2.036 2.412 1.00 0.00 C ATOM 256 C PHE A 19 -6.761 0.849 2.272 1.00 0.00 C ATOM 257 O PHE A 19 -6.449 -0.247 2.715 1.00 0.00 O ATOM 258 CB PHE A 19 -4.661 1.911 1.389 1.00 0.00 C ATOM 259 CG PHE A 19 -3.828 0.633 1.545 1.00 0.00 C ATOM 260 CD1 PHE A 19 -2.884 0.423 2.568 1.00 0.00 C ATOM 261 CD2 PHE A 19 -4.013 -0.388 0.603 1.00 0.00 C ATOM 262 CE1 PHE A 19 -2.118 -0.732 2.603 1.00 0.00 C ATOM 263 CE2 PHE A 19 -3.230 -1.564 0.644 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.278 -1.712 1.640 1.00 0.00 C ATOM 0 H PHE A 19 -4.725 1.253 4.047 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.259 3.003 2.191 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.079 1.940 0.383 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.004 2.776 1.486 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.755 1.172 3.336 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.764 -0.275 -0.165 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.390 -0.868 3.389 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.372 -2.340 -0.094 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.658 -2.596 1.664 1.00 0.00 H new ATOM 274 N ARG A 20 -7.949 1.107 1.692 1.00 0.00 N ATOM 275 CA ARG A 20 -8.924 0.017 1.597 1.00 0.00 C ATOM 276 C ARG A 20 -8.772 -0.672 0.233 1.00 0.00 C ATOM 277 O ARG A 20 -8.871 -0.024 -0.804 1.00 0.00 O ATOM 278 CB ARG A 20 -10.340 0.621 1.774 1.00 0.00 C ATOM 279 CG ARG A 20 -11.572 -0.330 1.848 1.00 0.00 C ATOM 280 CD ARG A 20 -12.973 0.379 1.651 1.00 0.00 C ATOM 281 NE ARG A 20 -12.910 1.667 0.908 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.511 2.818 1.497 1.00 0.00 C ATOM 283 NH1 ARG A 20 -12.250 2.881 2.797 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.352 3.901 0.756 1.00 0.00 N ATOM 0 H ARG A 20 -8.241 2.005 1.305 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.761 -0.732 2.372 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.330 1.216 2.687 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.508 1.310 0.946 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.462 -1.103 1.088 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.568 -0.832 2.816 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -13.639 -0.301 1.120 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -13.416 0.560 2.630 1.00 0.00 H new ATOM 0 HE ARG A 20 -13.176 1.683 -0.077 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.349 2.048 3.378 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.951 3.762 3.215 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.530 3.863 -0.248 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.052 4.775 1.188 1.00 0.00 H new ATOM 298 N PHE A 21 -8.540 -2.002 0.298 1.00 0.00 N ATOM 299 CA PHE A 21 -8.434 -2.827 -0.903 1.00 0.00 C ATOM 300 C PHE A 21 -9.377 -4.017 -0.677 1.00 0.00 C ATOM 301 O PHE A 21 -9.539 -4.497 0.437 1.00 0.00 O ATOM 302 CB PHE A 21 -6.992 -3.314 -1.092 1.00 0.00 C ATOM 303 CG PHE A 21 -6.844 -4.269 -2.254 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.377 -3.973 -3.500 1.00 0.00 C ATOM 305 CD2 PHE A 21 -6.163 -5.465 -2.098 1.00 0.00 C ATOM 306 CE1 PHE A 21 -7.198 -4.829 -4.579 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.972 -6.331 -3.167 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.485 -6.009 -4.416 1.00 0.00 C ATOM 0 H PHE A 21 -8.424 -2.516 1.171 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.702 -2.268 -1.799 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.341 -2.454 -1.249 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.657 -3.805 -0.179 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.941 -3.061 -3.633 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.773 -5.729 -1.126 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.613 -4.577 -5.544 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.426 -7.252 -3.027 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.331 -6.672 -5.255 1.00 0.00 H new ATOM 318 N GLN A 22 -10.024 -4.424 -1.781 1.00 0.00 N ATOM 319 CA GLN A 22 -11.023 -5.487 -1.791 1.00 0.00 C ATOM 320 C GLN A 22 -12.174 -5.181 -0.790 1.00 0.00 C ATOM 321 O GLN A 22 -12.867 -6.079 -0.332 1.00 0.00 O ATOM 322 CB GLN A 22 -10.416 -6.903 -1.542 1.00 0.00 C ATOM 323 CG GLN A 22 -9.418 -7.422 -2.617 1.00 0.00 C ATOM 324 CD GLN A 22 -8.546 -8.604 -2.139 1.00 0.00 C ATOM 325 OE1 GLN A 22 -8.417 -9.596 -2.842 1.00 0.00 O ATOM 326 NE2 GLN A 22 -7.950 -8.478 -0.949 1.00 0.00 N ATOM 0 H GLN A 22 -9.860 -4.014 -2.700 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.438 -5.509 -2.798 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.907 -6.893 -0.578 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.235 -7.618 -1.462 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.978 -7.729 -3.500 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.767 -6.602 -2.921 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.087 -7.631 -0.397 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.358 -9.229 -0.593 1.00 0.00 H new ATOM 335 N GLY A 23 -12.345 -3.872 -0.487 1.00 0.00 N ATOM 336 CA GLY A 23 -13.408 -3.440 0.416 1.00 0.00 C ATOM 337 C GLY A 23 -13.016 -3.468 1.904 1.00 0.00 C ATOM 338 O GLY A 23 -13.844 -3.197 2.763 1.00 0.00 O ATOM 0 H GLY A 23 -11.765 -3.117 -0.854 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.708 -2.427 0.149 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.278 -4.079 0.268 1.00 0.00 H new ATOM 342 N THR A 24 -11.737 -3.793 2.180 1.00 0.00 N ATOM 343 CA THR A 24 -11.262 -3.880 3.559 1.00 0.00 C ATOM 344 C THR A 24 -10.051 -2.951 3.767 1.00 0.00 C ATOM 345 O THR A 24 -9.145 -2.891 2.949 1.00 0.00 O ATOM 346 CB THR A 24 -10.910 -5.357 3.810 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.993 -6.204 3.480 1.00 0.00 O ATOM 348 CG2 THR A 24 -10.422 -5.651 5.235 1.00 0.00 C ATOM 0 H THR A 24 -11.031 -3.995 1.473 1.00 0.00 H new ATOM 0 HA THR A 24 -12.021 -3.553 4.270 1.00 0.00 H new ATOM 0 HB THR A 24 -10.069 -5.567 3.149 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.742 -7.136 3.647 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.195 -6.713 5.330 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.524 -5.068 5.440 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.200 -5.381 5.949 1.00 0.00 H new ATOM 356 N SER A 25 -10.097 -2.241 4.911 1.00 0.00 N ATOM 357 CA SER A 25 -9.053 -1.308 5.324 1.00 0.00 C ATOM 358 C SER A 25 -7.772 -2.064 5.733 1.00 0.00 C ATOM 359 O SER A 25 -7.816 -2.956 6.571 1.00 0.00 O ATOM 360 CB SER A 25 -9.613 -0.527 6.516 1.00 0.00 C ATOM 361 OG SER A 25 -10.977 -0.222 6.239 1.00 0.00 O ATOM 0 H SER A 25 -10.870 -2.306 5.574 1.00 0.00 H new ATOM 0 HA SER A 25 -8.783 -0.641 4.505 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.532 -1.116 7.430 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.042 0.388 6.675 1.00 0.00 H new ATOM 0 HG SER A 25 -11.360 0.278 6.990 1.00 0.00 H new ATOM 367 N TYR A 26 -6.652 -1.678 5.092 1.00 0.00 N ATOM 368 CA TYR A 26 -5.346 -2.289 5.334 1.00 0.00 C ATOM 369 C TYR A 26 -4.420 -1.198 5.901 1.00 0.00 C ATOM 370 O TYR A 26 -4.325 -0.113 5.341 1.00 0.00 O ATOM 371 CB TYR A 26 -4.687 -2.734 4.013 1.00 0.00 C ATOM 372 CG TYR A 26 -5.311 -3.868 3.236 1.00 0.00 C ATOM 373 CD1 TYR A 26 -6.574 -4.399 3.490 1.00 0.00 C ATOM 374 CD2 TYR A 26 -4.579 -4.407 2.185 1.00 0.00 C ATOM 375 CE1 TYR A 26 -7.080 -5.425 2.711 1.00 0.00 C ATOM 376 CE2 TYR A 26 -5.083 -5.434 1.412 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.332 -5.949 1.683 1.00 0.00 C ATOM 378 OH TYR A 26 -6.834 -6.984 0.937 1.00 0.00 O ATOM 0 H TYR A 26 -6.635 -0.934 4.394 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.484 -3.141 5.999 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.647 -1.866 3.355 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.657 -3.013 4.235 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.165 -4.005 4.304 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -3.596 -4.015 1.969 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.067 -5.816 2.911 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -4.499 -5.833 0.596 1.00 0.00 H new ATOM 0 HH TYR A 26 -7.431 -7.528 1.492 1.00 0.00 H new ATOM 388 N ASP A 27 -3.730 -1.552 7.002 1.00 0.00 N ATOM 389 CA ASP A 27 -2.804 -0.623 7.655 1.00 0.00 C ATOM 390 C ASP A 27 -1.379 -1.198 7.663 1.00 0.00 C ATOM 391 O ASP A 27 -0.613 -0.988 8.596 1.00 0.00 O ATOM 392 CB ASP A 27 -3.275 -0.359 9.096 1.00 0.00 C ATOM 393 CG ASP A 27 -4.547 0.489 9.092 1.00 0.00 C ATOM 394 OD1 ASP A 27 -4.430 1.714 9.082 1.00 0.00 O ATOM 395 OD2 ASP A 27 -5.637 -0.083 9.089 1.00 0.00 O ATOM 0 H ASP A 27 -3.799 -2.466 7.450 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.792 0.315 7.099 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.462 -1.305 9.604 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.491 0.152 9.654 1.00 0.00 H new ATOM 400 N SER A 28 -1.051 -1.945 6.592 1.00 0.00 N ATOM 401 CA SER A 28 0.274 -2.545 6.561 1.00 0.00 C ATOM 402 C SER A 28 0.602 -2.992 5.129 1.00 0.00 C ATOM 403 O SER A 28 -0.263 -3.112 4.268 1.00 0.00 O ATOM 404 CB SER A 28 0.287 -3.748 7.539 1.00 0.00 C ATOM 405 OG SER A 28 -0.788 -4.613 7.192 1.00 0.00 O ATOM 0 H SER A 28 -1.650 -2.134 5.788 1.00 0.00 H new ATOM 0 HA SER A 28 1.032 -1.825 6.870 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.237 -4.278 7.477 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.181 -3.403 8.568 1.00 0.00 H new ATOM 0 HG SER A 28 -0.797 -5.383 7.798 1.00 0.00 H new ATOM 411 N CYS A 29 1.914 -3.245 4.960 1.00 0.00 N ATOM 412 CA CYS A 29 2.473 -3.752 3.710 1.00 0.00 C ATOM 413 C CYS A 29 1.828 -5.114 3.325 1.00 0.00 C ATOM 414 O CYS A 29 1.988 -6.077 4.072 1.00 0.00 O ATOM 415 CB CYS A 29 3.961 -3.992 3.987 1.00 0.00 C ATOM 416 SG CYS A 29 4.838 -2.489 4.492 1.00 0.00 S ATOM 0 H CYS A 29 2.610 -3.101 5.692 1.00 0.00 H new ATOM 0 HA CYS A 29 2.295 -3.047 2.898 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.063 -4.745 4.768 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.431 -4.397 3.091 1.00 0.00 H new ATOM 421 N THR A 30 1.124 -5.193 2.165 1.00 0.00 N ATOM 422 CA THR A 30 0.488 -6.462 1.774 1.00 0.00 C ATOM 423 C THR A 30 1.191 -7.026 0.529 1.00 0.00 C ATOM 424 O THR A 30 2.017 -6.373 -0.090 1.00 0.00 O ATOM 425 CB THR A 30 -1.030 -6.295 1.530 1.00 0.00 C ATOM 426 OG1 THR A 30 -1.572 -7.595 1.302 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.338 -5.387 0.320 1.00 0.00 C ATOM 0 H THR A 30 0.990 -4.421 1.512 1.00 0.00 H new ATOM 0 HA THR A 30 0.596 -7.169 2.597 1.00 0.00 H new ATOM 0 HB THR A 30 -1.476 -5.817 2.402 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.547 -7.564 1.397 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.417 -5.303 0.193 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.915 -4.397 0.491 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.899 -5.819 -0.580 1.00 0.00 H new ATOM 435 N THR A 31 0.788 -8.268 0.212 1.00 0.00 N ATOM 436 CA THR A 31 1.263 -8.979 -0.976 1.00 0.00 C ATOM 437 C THR A 31 0.080 -9.457 -1.841 1.00 0.00 C ATOM 438 O THR A 31 0.275 -10.117 -2.851 1.00 0.00 O ATOM 439 CB THR A 31 2.179 -10.163 -0.580 1.00 0.00 C ATOM 440 OG1 THR A 31 2.071 -10.456 0.814 1.00 0.00 O ATOM 441 CG2 THR A 31 3.640 -9.846 -0.910 1.00 0.00 C ATOM 0 H THR A 31 0.125 -8.802 0.774 1.00 0.00 H new ATOM 0 HA THR A 31 1.853 -8.284 -1.573 1.00 0.00 H new ATOM 0 HB THR A 31 1.854 -11.032 -1.152 1.00 0.00 H new ATOM 0 HG1 THR A 31 2.232 -11.411 0.961 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.269 -10.689 -0.625 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.740 -9.664 -1.980 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.953 -8.958 -0.360 1.00 0.00 H new ATOM 449 N GLU A 32 -1.157 -9.120 -1.423 1.00 0.00 N ATOM 450 CA GLU A 32 -2.300 -9.574 -2.209 1.00 0.00 C ATOM 451 C GLU A 32 -2.258 -8.952 -3.616 1.00 0.00 C ATOM 452 O GLU A 32 -2.328 -7.741 -3.776 1.00 0.00 O ATOM 453 CB GLU A 32 -3.577 -9.182 -1.469 1.00 0.00 C ATOM 454 CG GLU A 32 -3.730 -9.974 -0.161 1.00 0.00 C ATOM 455 CD GLU A 32 -4.705 -9.245 0.752 1.00 0.00 C ATOM 456 OE1 GLU A 32 -4.280 -8.314 1.431 1.00 0.00 O ATOM 457 OE2 GLU A 32 -5.887 -9.578 0.759 1.00 0.00 O ATOM 0 H GLU A 32 -1.375 -8.567 -0.594 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.271 -10.657 -2.330 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.560 -8.114 -1.250 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.441 -9.362 -2.109 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.092 -10.980 -0.371 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.763 -10.080 0.330 1.00 0.00 H new ATOM 464 N GLY A 33 -2.122 -9.852 -4.607 1.00 0.00 N ATOM 465 CA GLY A 33 -2.051 -9.436 -6.004 1.00 0.00 C ATOM 466 C GLY A 33 -0.625 -9.527 -6.566 1.00 0.00 C ATOM 467 O GLY A 33 -0.436 -9.563 -7.774 1.00 0.00 O ATOM 0 H GLY A 33 -2.060 -10.860 -4.461 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.715 -10.061 -6.601 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.410 -8.411 -6.095 1.00 0.00 H new ATOM 471 N ARG A 34 0.363 -9.573 -5.649 1.00 0.00 N ATOM 472 CA ARG A 34 1.759 -9.665 -6.117 1.00 0.00 C ATOM 473 C ARG A 34 2.366 -10.987 -5.642 1.00 0.00 C ATOM 474 O ARG A 34 2.523 -11.246 -4.457 1.00 0.00 O ATOM 475 CB ARG A 34 2.594 -8.522 -5.535 1.00 0.00 C ATOM 476 CG ARG A 34 2.118 -7.148 -6.036 1.00 0.00 C ATOM 477 CD ARG A 34 3.236 -6.080 -5.983 1.00 0.00 C ATOM 478 NE ARG A 34 4.107 -6.237 -7.163 1.00 0.00 N ATOM 479 CZ ARG A 34 4.113 -5.377 -8.212 1.00 0.00 C ATOM 480 NH1 ARG A 34 3.343 -4.294 -8.209 1.00 0.00 N ATOM 481 NH2 ARG A 34 4.904 -5.626 -9.247 1.00 0.00 N ATOM 0 H ARG A 34 0.234 -9.550 -4.637 1.00 0.00 H new ATOM 0 HA ARG A 34 1.763 -9.606 -7.205 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.539 -8.550 -4.447 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.641 -8.664 -5.805 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.758 -7.243 -7.061 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.274 -6.816 -5.431 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.801 -5.081 -5.966 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.818 -6.190 -5.068 1.00 0.00 H new ATOM 0 HE ARG A 34 4.740 -7.036 -7.192 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.738 -4.101 -7.411 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.357 -3.656 -9.005 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.498 -6.456 -9.247 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.919 -4.988 -10.043 1.00 0.00 H new ATOM 495 N THR A 35 2.728 -11.787 -6.660 1.00 0.00 N ATOM 496 CA THR A 35 3.374 -13.072 -6.421 1.00 0.00 C ATOM 497 C THR A 35 4.809 -13.009 -6.981 1.00 0.00 C ATOM 498 O THR A 35 5.388 -14.007 -7.384 1.00 0.00 O ATOM 499 CB THR A 35 2.524 -14.172 -7.088 1.00 0.00 C ATOM 500 OG1 THR A 35 1.148 -13.953 -6.830 1.00 0.00 O ATOM 501 CG2 THR A 35 2.841 -15.570 -6.549 1.00 0.00 C ATOM 0 H THR A 35 2.582 -11.562 -7.644 1.00 0.00 H new ATOM 0 HA THR A 35 3.444 -13.303 -5.358 1.00 0.00 H new ATOM 0 HB THR A 35 2.758 -14.123 -8.151 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.619 -14.657 -7.260 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.214 -16.305 -7.053 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.890 -15.801 -6.732 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.645 -15.600 -5.477 1.00 0.00 H new ATOM 509 N ASP A 36 5.338 -11.765 -6.975 1.00 0.00 N ATOM 510 CA ASP A 36 6.677 -11.482 -7.488 1.00 0.00 C ATOM 511 C ASP A 36 7.672 -11.170 -6.349 1.00 0.00 C ATOM 512 O ASP A 36 8.835 -10.872 -6.593 1.00 0.00 O ATOM 513 CB ASP A 36 6.592 -10.318 -8.495 1.00 0.00 C ATOM 514 CG ASP A 36 6.050 -8.998 -7.916 1.00 0.00 C ATOM 515 OD1 ASP A 36 5.850 -8.886 -6.709 1.00 0.00 O ATOM 516 OD2 ASP A 36 5.828 -8.068 -8.685 1.00 0.00 O ATOM 0 H ASP A 36 4.848 -10.945 -6.617 1.00 0.00 H new ATOM 0 HA ASP A 36 7.057 -12.369 -7.994 1.00 0.00 H new ATOM 0 HB2 ASP A 36 7.586 -10.137 -8.904 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.956 -10.622 -9.326 1.00 0.00 H new ATOM 521 N GLY A 37 7.169 -11.284 -5.098 1.00 0.00 N ATOM 522 CA GLY A 37 8.018 -11.081 -3.928 1.00 0.00 C ATOM 523 C GLY A 37 7.853 -9.707 -3.276 1.00 0.00 C ATOM 524 O GLY A 37 8.192 -9.528 -2.114 1.00 0.00 O ATOM 0 H GLY A 37 6.197 -11.511 -4.887 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.795 -11.852 -3.190 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.060 -11.211 -4.220 1.00 0.00 H new ATOM 528 N TYR A 38 7.364 -8.739 -4.070 1.00 0.00 N ATOM 529 CA TYR A 38 7.308 -7.368 -3.564 1.00 0.00 C ATOM 530 C TYR A 38 5.984 -7.090 -2.843 1.00 0.00 C ATOM 531 O TYR A 38 4.909 -7.502 -3.261 1.00 0.00 O ATOM 532 CB TYR A 38 7.599 -6.402 -4.724 1.00 0.00 C ATOM 533 CG TYR A 38 8.808 -6.892 -5.480 1.00 0.00 C ATOM 534 CD1 TYR A 38 10.029 -7.076 -4.847 1.00 0.00 C ATOM 535 CD2 TYR A 38 8.722 -7.246 -6.814 1.00 0.00 C ATOM 536 CE1 TYR A 38 11.096 -7.643 -5.508 1.00 0.00 C ATOM 537 CE2 TYR A 38 9.784 -7.816 -7.476 1.00 0.00 C ATOM 538 CZ TYR A 38 10.985 -8.032 -6.827 1.00 0.00 C ATOM 539 OH TYR A 38 12.048 -8.631 -7.468 1.00 0.00 O ATOM 0 H TYR A 38 7.018 -8.874 -5.020 1.00 0.00 H new ATOM 0 HA TYR A 38 8.075 -7.214 -2.805 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.738 -6.343 -5.389 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.776 -5.397 -4.341 1.00 0.00 H new ATOM 0 HD1 TYR A 38 10.145 -6.769 -3.818 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.800 -7.071 -7.348 1.00 0.00 H new ATOM 0 HE1 TYR A 38 12.031 -7.785 -4.987 1.00 0.00 H new ATOM 0 HE2 TYR A 38 9.679 -8.098 -8.513 1.00 0.00 H new ATOM 0 HH TYR A 38 11.797 -8.841 -8.392 1.00 0.00 H new ATOM 549 N ARG A 39 6.155 -6.374 -1.717 1.00 0.00 N ATOM 550 CA ARG A 39 4.978 -6.005 -0.902 1.00 0.00 C ATOM 551 C ARG A 39 4.580 -4.593 -1.351 1.00 0.00 C ATOM 552 O ARG A 39 5.453 -3.780 -1.632 1.00 0.00 O ATOM 553 CB ARG A 39 5.409 -6.032 0.581 1.00 0.00 C ATOM 554 CG ARG A 39 6.062 -7.358 1.008 1.00 0.00 C ATOM 555 CD ARG A 39 6.078 -7.554 2.543 1.00 0.00 C ATOM 556 NE ARG A 39 4.730 -7.597 3.114 1.00 0.00 N ATOM 557 CZ ARG A 39 3.844 -8.584 2.855 1.00 0.00 C ATOM 558 NH1 ARG A 39 4.176 -9.608 2.083 1.00 0.00 N ATOM 559 NH2 ARG A 39 2.623 -8.521 3.367 1.00 0.00 N ATOM 0 H ARG A 39 7.054 -6.050 -1.360 1.00 0.00 H new ATOM 0 HA ARG A 39 4.132 -6.682 -1.022 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.109 -5.217 0.762 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.536 -5.848 1.208 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.525 -8.187 0.546 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.084 -7.391 0.632 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.601 -8.480 2.783 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.640 -6.742 3.005 1.00 0.00 H new ATOM 0 HE ARG A 39 4.445 -6.843 3.739 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.110 -9.658 1.676 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.498 -10.346 1.896 1.00 0.00 H new ATOM 0 HH21 ARG A 39 2.356 -7.730 3.953 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.950 -9.263 3.175 1.00 0.00 H new ATOM 573 N TRP A 40 3.258 -4.330 -1.443 1.00 0.00 N ATOM 574 CA TRP A 40 2.778 -3.024 -1.871 1.00 0.00 C ATOM 575 C TRP A 40 1.819 -2.451 -0.813 1.00 0.00 C ATOM 576 O TRP A 40 1.289 -3.169 0.031 1.00 0.00 O ATOM 577 CB TRP A 40 2.109 -3.124 -3.257 1.00 0.00 C ATOM 578 CG TRP A 40 0.811 -3.913 -3.204 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.696 -5.305 -3.274 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.540 -3.403 -3.090 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.610 -5.651 -3.225 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.400 -4.523 -3.108 1.00 0.00 C ATOM 583 CE3 TRP A 40 -1.071 -2.147 -2.973 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.752 -4.361 -3.009 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.457 -1.971 -2.865 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.297 -3.086 -2.886 1.00 0.00 C ATOM 0 H TRP A 40 2.523 -5.003 -1.227 1.00 0.00 H new ATOM 0 HA TRP A 40 3.621 -2.340 -1.967 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.910 -2.122 -3.637 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.795 -3.600 -3.958 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.522 -5.996 -3.355 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.962 -6.607 -3.268 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.418 -1.287 -2.964 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.400 -5.224 -3.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.873 -0.979 -2.766 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.367 -2.960 -2.807 1.00 0.00 H new ATOM 597 N CYS A 41 1.621 -1.124 -0.930 1.00 0.00 N ATOM 598 CA CYS A 41 0.673 -0.389 -0.114 1.00 0.00 C ATOM 599 C CYS A 41 -0.134 0.506 -1.063 1.00 0.00 C ATOM 600 O CYS A 41 0.377 0.967 -2.079 1.00 0.00 O ATOM 601 CB CYS A 41 1.413 0.464 0.915 1.00 0.00 C ATOM 602 SG CYS A 41 2.409 1.747 0.104 1.00 0.00 S ATOM 0 H CYS A 41 2.123 -0.542 -1.600 1.00 0.00 H new ATOM 0 HA CYS A 41 0.018 -1.069 0.430 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.695 0.929 1.590 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.057 -0.171 1.523 1.00 0.00 H new ATOM 607 N GLY A 42 -1.404 0.732 -0.691 1.00 0.00 N ATOM 608 CA GLY A 42 -2.225 1.646 -1.468 1.00 0.00 C ATOM 609 C GLY A 42 -1.855 3.069 -1.048 1.00 0.00 C ATOM 610 O GLY A 42 -1.346 3.300 0.045 1.00 0.00 O ATOM 0 H GLY A 42 -1.863 0.307 0.115 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.052 1.504 -2.535 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.283 1.457 -1.289 1.00 0.00 H new ATOM 614 N THR A 43 -2.128 3.995 -1.979 1.00 0.00 N ATOM 615 CA THR A 43 -1.770 5.388 -1.732 1.00 0.00 C ATOM 616 C THR A 43 -2.965 6.330 -1.842 1.00 0.00 C ATOM 617 O THR A 43 -2.818 7.516 -2.100 1.00 0.00 O ATOM 618 CB THR A 43 -0.592 5.754 -2.650 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.493 4.845 -3.731 1.00 0.00 O ATOM 620 CG2 THR A 43 0.718 5.648 -1.867 1.00 0.00 C ATOM 0 H THR A 43 -2.578 3.810 -2.875 1.00 0.00 H new ATOM 0 HA THR A 43 -1.446 5.510 -0.698 1.00 0.00 H new ATOM 0 HB THR A 43 -0.763 6.766 -3.018 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.377 4.720 -4.135 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.553 5.907 -2.518 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.692 6.333 -1.020 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.844 4.628 -1.505 1.00 0.00 H new ATOM 628 N THR A 44 -4.150 5.743 -1.606 1.00 0.00 N ATOM 629 CA THR A 44 -5.368 6.530 -1.619 1.00 0.00 C ATOM 630 C THR A 44 -6.307 5.895 -0.595 1.00 0.00 C ATOM 631 O THR A 44 -6.115 4.764 -0.161 1.00 0.00 O ATOM 632 CB THR A 44 -6.020 6.552 -3.019 1.00 0.00 C ATOM 633 OG1 THR A 44 -6.579 5.272 -3.288 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.027 6.931 -4.129 1.00 0.00 C ATOM 0 H THR A 44 -4.278 4.750 -1.410 1.00 0.00 H new ATOM 0 HA THR A 44 -5.151 7.569 -1.369 1.00 0.00 H new ATOM 0 HB THR A 44 -6.795 7.318 -3.013 1.00 0.00 H new ATOM 0 HG1 THR A 44 -7.337 5.368 -3.902 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.539 6.931 -5.091 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.624 7.925 -3.933 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.213 6.207 -4.151 1.00 0.00 H new ATOM 642 N GLU A 45 -7.341 6.688 -0.262 1.00 0.00 N ATOM 643 CA GLU A 45 -8.401 6.256 0.636 1.00 0.00 C ATOM 644 C GLU A 45 -9.048 4.953 0.144 1.00 0.00 C ATOM 645 O GLU A 45 -9.191 3.971 0.868 1.00 0.00 O ATOM 646 CB GLU A 45 -9.374 7.434 0.805 1.00 0.00 C ATOM 647 CG GLU A 45 -10.642 7.086 1.588 1.00 0.00 C ATOM 648 CD GLU A 45 -10.378 6.232 2.840 1.00 0.00 C ATOM 649 OE1 GLU A 45 -9.375 6.459 3.527 1.00 0.00 O ATOM 650 OE2 GLU A 45 -11.174 5.326 3.085 1.00 0.00 O ATOM 0 H GLU A 45 -7.456 7.639 -0.611 1.00 0.00 H new ATOM 0 HA GLU A 45 -8.013 6.000 1.622 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -8.858 8.249 1.313 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.658 7.802 -0.181 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -11.140 8.009 1.886 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -11.329 6.551 0.932 1.00 0.00 H new ATOM 657 N ASP A 46 -9.415 5.030 -1.140 1.00 0.00 N ATOM 658 CA ASP A 46 -10.053 3.896 -1.794 1.00 0.00 C ATOM 659 C ASP A 46 -9.093 3.398 -2.870 1.00 0.00 C ATOM 660 O ASP A 46 -8.932 4.006 -3.923 1.00 0.00 O ATOM 661 CB ASP A 46 -11.419 4.322 -2.356 1.00 0.00 C ATOM 662 CG ASP A 46 -12.249 3.072 -2.604 1.00 0.00 C ATOM 663 OD1 ASP A 46 -12.038 2.415 -3.623 1.00 0.00 O ATOM 664 OD2 ASP A 46 -13.073 2.769 -1.741 1.00 0.00 O ATOM 0 H ASP A 46 -9.282 5.850 -1.732 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.253 3.081 -1.099 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.928 4.982 -1.654 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -11.290 4.881 -3.283 1.00 0.00 H new ATOM 669 N TYR A 47 -8.420 2.280 -2.528 1.00 0.00 N ATOM 670 CA TYR A 47 -7.418 1.806 -3.485 1.00 0.00 C ATOM 671 C TYR A 47 -8.083 1.314 -4.770 1.00 0.00 C ATOM 672 O TYR A 47 -7.574 1.507 -5.867 1.00 0.00 O ATOM 673 CB TYR A 47 -6.562 0.672 -2.889 1.00 0.00 C ATOM 674 CG TYR A 47 -5.567 0.199 -3.911 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.459 0.969 -4.216 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.757 -0.995 -4.593 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.552 0.541 -5.166 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.842 -1.437 -5.533 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.728 -0.663 -5.825 1.00 0.00 C ATOM 680 OH TYR A 47 -2.795 -1.061 -6.759 1.00 0.00 O ATOM 0 H TYR A 47 -8.538 1.734 -1.674 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.769 2.651 -3.715 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -6.043 1.025 -1.998 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -7.201 -0.155 -2.579 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.302 1.910 -3.709 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.634 -1.590 -4.387 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.694 1.154 -5.398 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.995 -2.380 -6.037 1.00 0.00 H new ATOM 0 HH TYR A 47 -3.057 -1.928 -7.134 1.00 0.00 H new ATOM 690 N ASP A 48 -9.224 0.634 -4.577 1.00 0.00 N ATOM 691 CA ASP A 48 -9.841 0.038 -5.751 1.00 0.00 C ATOM 692 C ASP A 48 -10.248 1.043 -6.825 1.00 0.00 C ATOM 693 O ASP A 48 -10.150 0.733 -8.008 1.00 0.00 O ATOM 694 CB ASP A 48 -11.014 -0.905 -5.431 1.00 0.00 C ATOM 695 CG ASP A 48 -10.421 -2.231 -4.958 1.00 0.00 C ATOM 696 OD1 ASP A 48 -9.827 -2.913 -5.798 1.00 0.00 O ATOM 697 OD2 ASP A 48 -10.531 -2.553 -3.781 1.00 0.00 O ATOM 0 H ASP A 48 -9.702 0.494 -3.687 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.036 -0.569 -6.166 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.653 -0.474 -4.660 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.636 -1.056 -6.313 1.00 0.00 H new ATOM 702 N ARG A 49 -10.714 2.214 -6.385 1.00 0.00 N ATOM 703 CA ARG A 49 -11.068 3.230 -7.368 1.00 0.00 C ATOM 704 C ARG A 49 -9.828 3.719 -8.170 1.00 0.00 C ATOM 705 O ARG A 49 -9.897 3.922 -9.375 1.00 0.00 O ATOM 706 CB ARG A 49 -11.760 4.378 -6.614 1.00 0.00 C ATOM 707 CG ARG A 49 -12.120 5.612 -7.460 1.00 0.00 C ATOM 708 CD ARG A 49 -11.088 6.750 -7.303 1.00 0.00 C ATOM 709 NE ARG A 49 -11.723 7.911 -6.683 1.00 0.00 N ATOM 710 CZ ARG A 49 -11.065 8.835 -5.940 1.00 0.00 C ATOM 711 NH1 ARG A 49 -9.764 8.733 -5.690 1.00 0.00 N ATOM 712 NH2 ARG A 49 -11.745 9.868 -5.448 1.00 0.00 N ATOM 0 H ARG A 49 -10.849 2.471 -5.407 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.745 2.813 -8.113 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.673 3.992 -6.161 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -11.110 4.696 -5.799 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -12.184 5.324 -8.509 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -13.105 5.975 -7.168 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -10.251 6.412 -6.692 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.682 7.023 -8.277 1.00 0.00 H new ATOM 0 HE ARG A 49 -12.726 8.034 -6.818 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -9.234 7.944 -6.060 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -9.295 9.443 -5.128 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -12.744 9.955 -5.632 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -11.267 10.573 -4.887 1.00 0.00 H new ATOM 726 N ASP A 50 -8.727 3.944 -7.425 1.00 0.00 N ATOM 727 CA ASP A 50 -7.528 4.563 -8.003 1.00 0.00 C ATOM 728 C ASP A 50 -6.510 3.634 -8.722 1.00 0.00 C ATOM 729 O ASP A 50 -6.014 3.981 -9.786 1.00 0.00 O ATOM 730 CB ASP A 50 -6.806 5.330 -6.883 1.00 0.00 C ATOM 731 CG ASP A 50 -7.675 6.492 -6.382 1.00 0.00 C ATOM 732 OD1 ASP A 50 -7.916 7.424 -7.143 1.00 0.00 O ATOM 733 OD2 ASP A 50 -8.120 6.487 -5.237 1.00 0.00 O ATOM 0 H ASP A 50 -8.648 3.708 -6.436 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.903 5.197 -8.807 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.581 4.654 -6.058 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.854 5.712 -7.251 1.00 0.00 H new ATOM 738 N LYS A 51 -6.137 2.504 -8.080 1.00 0.00 N ATOM 739 CA LYS A 51 -5.084 1.625 -8.603 1.00 0.00 C ATOM 740 C LYS A 51 -3.717 2.339 -8.803 1.00 0.00 C ATOM 741 O LYS A 51 -2.995 2.102 -9.766 1.00 0.00 O ATOM 742 CB LYS A 51 -5.504 0.836 -9.867 1.00 0.00 C ATOM 743 CG LYS A 51 -6.270 -0.490 -9.564 1.00 0.00 C ATOM 744 CD LYS A 51 -7.630 -0.393 -8.864 1.00 0.00 C ATOM 745 CE LYS A 51 -8.349 -1.760 -8.896 1.00 0.00 C ATOM 746 NZ LYS A 51 -9.650 -1.795 -8.232 1.00 0.00 N ATOM 0 H LYS A 51 -6.551 2.186 -7.204 1.00 0.00 H new ATOM 0 HA LYS A 51 -4.937 0.889 -7.813 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -6.134 1.473 -10.488 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.613 0.603 -10.450 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.418 -1.013 -10.509 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.623 -1.116 -8.950 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.493 -0.071 -7.832 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.246 0.361 -9.354 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.482 -2.058 -9.936 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -7.702 -2.504 -8.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.269 -2.475 -8.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.526 -2.085 -7.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.082 -0.849 -8.264 1.00 0.00 H new ATOM 760 N LYS A 52 -3.368 3.165 -7.800 1.00 0.00 N ATOM 761 CA LYS A 52 -2.035 3.764 -7.756 1.00 0.00 C ATOM 762 C LYS A 52 -1.468 3.356 -6.384 1.00 0.00 C ATOM 763 O LYS A 52 -2.115 3.570 -5.360 1.00 0.00 O ATOM 764 CB LYS A 52 -2.067 5.295 -7.949 1.00 0.00 C ATOM 765 CG LYS A 52 -2.640 5.815 -9.296 1.00 0.00 C ATOM 766 CD LYS A 52 -1.990 5.297 -10.594 1.00 0.00 C ATOM 767 CE LYS A 52 -0.464 5.367 -10.554 1.00 0.00 C ATOM 768 NZ LYS A 52 0.076 6.711 -10.399 1.00 0.00 N ATOM 0 H LYS A 52 -3.981 3.425 -7.027 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.408 3.411 -8.575 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.654 5.728 -7.139 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.050 5.673 -7.843 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.701 5.566 -9.329 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.568 6.903 -9.295 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.299 4.266 -10.764 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.355 5.882 -11.438 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.106 4.748 -9.731 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.069 4.934 -11.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.111 6.661 -10.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.176 7.284 -11.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.322 7.148 -9.543 1.00 0.00 H new ATOM 782 N TYR A 53 -0.293 2.692 -6.431 1.00 0.00 N ATOM 783 CA TYR A 53 0.315 2.093 -5.250 1.00 0.00 C ATOM 784 C TYR A 53 1.798 2.467 -5.145 1.00 0.00 C ATOM 785 O TYR A 53 2.422 3.038 -6.036 1.00 0.00 O ATOM 786 CB TYR A 53 0.198 0.549 -5.318 1.00 0.00 C ATOM 787 CG TYR A 53 0.989 -0.076 -6.442 1.00 0.00 C ATOM 788 CD1 TYR A 53 0.439 -0.220 -7.708 1.00 0.00 C ATOM 789 CD2 TYR A 53 2.281 -0.538 -6.222 1.00 0.00 C ATOM 790 CE1 TYR A 53 1.149 -0.846 -8.726 1.00 0.00 C ATOM 791 CE2 TYR A 53 2.998 -1.154 -7.233 1.00 0.00 C ATOM 792 CZ TYR A 53 2.429 -1.327 -8.485 1.00 0.00 C ATOM 793 OH TYR A 53 3.140 -2.000 -9.464 1.00 0.00 O ATOM 0 H TYR A 53 0.247 2.563 -7.286 1.00 0.00 H new ATOM 0 HA TYR A 53 -0.213 2.473 -4.375 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.535 0.127 -4.371 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.852 0.279 -5.432 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.553 0.159 -7.905 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.732 -0.415 -5.248 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.705 -0.958 -9.704 1.00 0.00 H new ATOM 0 HE2 TYR A 53 4.004 -1.501 -7.046 1.00 0.00 H new ATOM 0 HH TYR A 53 4.100 -1.862 -9.324 1.00 0.00 H new ATOM 803 N GLY A 54 2.313 2.022 -3.993 1.00 0.00 N ATOM 804 CA GLY A 54 3.730 2.137 -3.675 1.00 0.00 C ATOM 805 C GLY A 54 4.252 0.770 -3.218 1.00 0.00 C ATOM 806 O GLY A 54 3.455 -0.132 -2.973 1.00 0.00 O ATOM 0 H GLY A 54 1.758 1.576 -3.263 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.285 2.479 -4.548 1.00 0.00 H new ATOM 0 HA3 GLY A 54 3.881 2.879 -2.891 1.00 0.00 H new ATOM 810 N PHE A 55 5.598 0.652 -3.085 1.00 0.00 N ATOM 811 CA PHE A 55 6.153 -0.595 -2.564 1.00 0.00 C ATOM 812 C PHE A 55 6.372 -0.322 -1.076 1.00 0.00 C ATOM 813 O PHE A 55 6.779 0.762 -0.683 1.00 0.00 O ATOM 814 CB PHE A 55 7.465 -1.056 -3.221 1.00 0.00 C ATOM 815 CG PHE A 55 7.227 -1.569 -4.614 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.433 -2.691 -4.819 1.00 0.00 C ATOM 817 CD2 PHE A 55 7.787 -0.942 -5.717 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.187 -3.162 -6.098 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.535 -1.405 -7.001 1.00 0.00 C ATOM 820 CZ PHE A 55 6.734 -2.519 -7.196 1.00 0.00 C ATOM 0 H PHE A 55 6.279 1.374 -3.322 1.00 0.00 H new ATOM 0 HA PHE A 55 5.464 -1.413 -2.776 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.170 -0.225 -3.253 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.922 -1.839 -2.616 1.00 0.00 H new ATOM 0 HD1 PHE A 55 6.002 -3.202 -3.970 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.427 -0.083 -5.575 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.566 -4.034 -6.240 1.00 0.00 H new ATOM 0 HE2 PHE A 55 7.965 -0.895 -7.851 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.538 -2.882 -8.194 1.00 0.00 H new ATOM 830 N CYS A 56 5.986 -1.334 -0.288 1.00 0.00 N ATOM 831 CA CYS A 56 5.975 -1.172 1.174 1.00 0.00 C ATOM 832 C CYS A 56 7.088 -2.082 1.718 1.00 0.00 C ATOM 833 O CYS A 56 7.238 -3.198 1.242 1.00 0.00 O ATOM 834 CB CYS A 56 4.593 -1.700 1.649 1.00 0.00 C ATOM 835 SG CYS A 56 4.047 -1.079 3.256 1.00 0.00 S ATOM 0 H CYS A 56 5.685 -2.249 -0.624 1.00 0.00 H new ATOM 0 HA CYS A 56 6.131 -0.145 1.504 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.844 -1.437 0.902 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.632 -2.788 1.692 1.00 0.00 H new ATOM 840 N PRO A 57 7.892 -1.594 2.698 1.00 0.00 N ATOM 841 CA PRO A 57 9.080 -2.339 3.119 1.00 0.00 C ATOM 842 C PRO A 57 8.734 -3.429 4.144 1.00 0.00 C ATOM 843 O PRO A 57 8.043 -3.177 5.120 1.00 0.00 O ATOM 844 CB PRO A 57 9.944 -1.271 3.793 1.00 0.00 C ATOM 845 CG PRO A 57 8.920 -0.295 4.369 1.00 0.00 C ATOM 846 CD PRO A 57 7.742 -0.305 3.386 1.00 0.00 C ATOM 0 HA PRO A 57 9.561 -2.846 2.283 1.00 0.00 H new ATOM 0 HB2 PRO A 57 10.574 -1.698 4.573 1.00 0.00 H new ATOM 0 HB3 PRO A 57 10.607 -0.782 3.079 1.00 0.00 H new ATOM 0 HG2 PRO A 57 8.602 -0.603 5.365 1.00 0.00 H new ATOM 0 HG3 PRO A 57 9.342 0.705 4.464 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.785 -0.233 3.903 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.791 0.532 2.689 1.00 0.00 H new ATOM 854 N GLU A 58 9.280 -4.636 3.908 1.00 0.00 N ATOM 855 CA GLU A 58 9.076 -5.756 4.834 1.00 0.00 C ATOM 856 C GLU A 58 9.415 -5.362 6.296 1.00 0.00 C ATOM 857 O GLU A 58 8.770 -5.775 7.249 1.00 0.00 O ATOM 858 CB GLU A 58 9.944 -6.974 4.446 1.00 0.00 C ATOM 859 CG GLU A 58 9.794 -7.466 2.993 1.00 0.00 C ATOM 860 CD GLU A 58 10.577 -6.584 2.009 1.00 0.00 C ATOM 861 OE1 GLU A 58 11.799 -6.698 1.960 1.00 0.00 O ATOM 862 OE2 GLU A 58 9.957 -5.772 1.324 1.00 0.00 O ATOM 0 H GLU A 58 9.857 -4.855 3.096 1.00 0.00 H new ATOM 0 HA GLU A 58 8.020 -6.019 4.765 1.00 0.00 H new ATOM 0 HB2 GLU A 58 10.990 -6.721 4.618 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.701 -7.798 5.116 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.147 -8.495 2.919 1.00 0.00 H new ATOM 0 HG3 GLU A 58 8.739 -7.470 2.718 1.00 0.00 H new ATOM 869 N THR A 59 10.476 -4.539 6.388 1.00 0.00 N ATOM 870 CA THR A 59 11.001 -4.055 7.659 1.00 0.00 C ATOM 871 C THR A 59 10.081 -3.040 8.376 1.00 0.00 C ATOM 872 O THR A 59 10.193 -2.844 9.580 1.00 0.00 O ATOM 873 CB THR A 59 12.347 -3.383 7.334 1.00 0.00 C ATOM 874 OG1 THR A 59 12.956 -4.051 6.244 1.00 0.00 O ATOM 875 CG2 THR A 59 13.292 -3.296 8.542 1.00 0.00 C ATOM 0 H THR A 59 10.988 -4.195 5.575 1.00 0.00 H new ATOM 0 HA THR A 59 11.090 -4.898 8.345 1.00 0.00 H new ATOM 0 HB THR A 59 12.140 -2.349 7.058 1.00 0.00 H new ATOM 0 HG1 THR A 59 13.812 -3.623 6.035 1.00 0.00 H new ATOM 0 HG21 THR A 59 14.222 -2.812 8.243 1.00 0.00 H new ATOM 0 HG22 THR A 59 12.819 -2.715 9.333 1.00 0.00 H new ATOM 0 HG23 THR A 59 13.507 -4.300 8.909 1.00 0.00 H new ATOM 883 N ALA A 60 9.223 -2.404 7.551 1.00 0.00 N ATOM 884 CA ALA A 60 8.310 -1.332 7.935 1.00 0.00 C ATOM 885 C ALA A 60 9.037 0.030 7.851 1.00 0.00 C ATOM 886 O ALA A 60 10.260 0.089 7.969 1.00 0.00 O ATOM 887 CB ALA A 60 7.642 -1.539 9.303 1.00 0.00 C ATOM 888 OXT ALA A 60 8.386 1.055 7.679 1.00 0.00 O ATOM 0 H ALA A 60 9.153 -2.641 6.561 1.00 0.00 H new ATOM 0 HA ALA A 60 7.486 -1.347 7.221 1.00 0.00 H new ATOM 0 HB1 ALA A 60 6.979 -0.700 9.515 1.00 0.00 H new ATOM 0 HB2 ALA A 60 7.064 -2.463 9.290 1.00 0.00 H new ATOM 0 HB3 ALA A 60 8.408 -1.601 10.076 1.00 0.00 H new TER 894 ALA A 60