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= 0.157 K(o=1.1,f=-1.2) USER MOD Set 1.2: A 26 TYR OH : rot 128:sc= 0.939 USER MOD Single : A 1 THR N :NH3+ 138:sc= 1.04 (180deg=0.179) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.266 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0162 USER MOD Single : A 6 MET CE :methyl -114:sc= -0.324 (180deg=-6.56!) USER MOD Single : A 9 ASN : amide:sc= -0.314 K(o=-0.31,f=-16!) USER MOD Single : A 13 GLN : amide:sc= -0.348 K(o=-0.35,f=-4.2!) USER MOD Single : A 16 LYS NZ :NH3+ 172:sc= 1.1 (180deg=0.971) USER MOD Single : A 24 THR OG1 : rot 73:sc= 0.377 USER MOD Single : A 25 SER OG : rot 100:sc= 0.873 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 69:sc= 0.255 USER MOD Single : A 31 THR OG1 : rot 54:sc= 1.05 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 87:sc= 0.659 USER MOD Single : A 43 THR OG1 : rot 33:sc= -0.121! USER MOD Single : A 44 THR OG1 : rot 55:sc= 1.05 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -133:sc= 1 (180deg=0.0613!) USER MOD Single : A 52 LYS NZ :NH3+ 167:sc= -0.61! (180deg=-2.52!) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 105:sc= 0.0964 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 7.994 8.105 9.756 1.00 0.00 N ATOM 2 CA THR A 1 6.586 7.852 9.536 1.00 0.00 C ATOM 3 C THR A 1 6.402 8.053 8.045 1.00 0.00 C ATOM 4 O THR A 1 7.286 8.660 7.452 1.00 0.00 O ATOM 5 CB THR A 1 5.815 8.870 10.393 1.00 0.00 C ATOM 6 OG1 THR A 1 6.680 9.147 11.489 1.00 0.00 O ATOM 7 CG2 THR A 1 4.456 8.317 10.852 1.00 0.00 C ATOM 0 H1 THR A 1 8.114 8.669 10.622 1.00 0.00 H new ATOM 0 H2 THR A 1 8.497 7.201 9.859 1.00 0.00 H new ATOM 0 H3 THR A 1 8.384 8.628 8.946 1.00 0.00 H new ATOM 0 HA THR A 1 6.228 6.861 9.816 1.00 0.00 H new ATOM 0 HB THR A 1 5.569 9.773 9.835 1.00 0.00 H new ATOM 0 HG1 THR A 1 6.254 9.797 12.086 1.00 0.00 H new ATOM 0 HG21 THR A 1 3.943 9.067 11.455 1.00 0.00 H new ATOM 0 HG22 THR A 1 3.849 8.075 9.980 1.00 0.00 H new ATOM 0 HG23 THR A 1 4.612 7.417 11.447 1.00 0.00 H new ATOM 17 N ALA A 2 5.287 7.520 7.503 1.00 0.00 N ATOM 18 CA ALA A 2 5.022 7.559 6.065 1.00 0.00 C ATOM 19 C ALA A 2 6.003 6.610 5.353 1.00 0.00 C ATOM 20 O ALA A 2 6.944 6.106 5.956 1.00 0.00 O ATOM 21 CB ALA A 2 5.052 8.984 5.486 1.00 0.00 C ATOM 0 H ALA A 2 4.559 7.058 8.048 1.00 0.00 H new ATOM 0 HA ALA A 2 4.003 7.215 5.890 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.848 8.946 4.416 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.294 9.593 5.978 1.00 0.00 H new ATOM 0 HB3 ALA A 2 6.035 9.424 5.653 1.00 0.00 H new ATOM 27 N LEU A 3 5.706 6.371 4.062 1.00 0.00 N ATOM 28 CA LEU A 3 6.543 5.484 3.263 1.00 0.00 C ATOM 29 C LEU A 3 6.808 6.146 1.903 1.00 0.00 C ATOM 30 O LEU A 3 5.912 6.719 1.291 1.00 0.00 O ATOM 31 CB LEU A 3 5.838 4.126 3.072 1.00 0.00 C ATOM 32 CG LEU A 3 6.767 2.920 3.283 1.00 0.00 C ATOM 33 CD1 LEU A 3 6.993 2.643 4.775 1.00 0.00 C ATOM 34 CD2 LEU A 3 6.186 1.679 2.595 1.00 0.00 C ATOM 0 H LEU A 3 4.910 6.773 3.567 1.00 0.00 H new ATOM 0 HA LEU A 3 7.491 5.309 3.772 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.003 4.058 3.769 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.419 4.081 2.067 1.00 0.00 H new ATOM 0 HG LEU A 3 7.733 3.157 2.837 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.654 1.784 4.890 1.00 0.00 H new ATOM 0 HD12 LEU A 3 7.448 3.516 5.242 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.037 2.432 5.255 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.853 0.831 2.751 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.207 1.454 3.018 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.085 1.869 1.526 1.00 0.00 H new ATOM 46 N PHE A 4 8.071 5.986 1.469 1.00 0.00 N ATOM 47 CA PHE A 4 8.506 6.442 0.149 1.00 0.00 C ATOM 48 C PHE A 4 7.867 5.471 -0.873 1.00 0.00 C ATOM 49 O PHE A 4 7.342 4.444 -0.466 1.00 0.00 O ATOM 50 CB PHE A 4 10.057 6.408 0.135 1.00 0.00 C ATOM 51 CG PHE A 4 10.641 7.098 1.340 1.00 0.00 C ATOM 52 CD1 PHE A 4 10.476 8.469 1.514 1.00 0.00 C ATOM 53 CD2 PHE A 4 11.349 6.376 2.298 1.00 0.00 C ATOM 54 CE1 PHE A 4 11.003 9.107 2.629 1.00 0.00 C ATOM 55 CE2 PHE A 4 11.877 7.012 3.413 1.00 0.00 C ATOM 56 CZ PHE A 4 11.703 8.379 3.580 1.00 0.00 C ATOM 0 H PHE A 4 8.806 5.542 2.020 1.00 0.00 H new ATOM 0 HA PHE A 4 8.200 7.459 -0.098 1.00 0.00 H new ATOM 0 HB2 PHE A 4 10.398 5.373 0.108 1.00 0.00 H new ATOM 0 HB3 PHE A 4 10.423 6.888 -0.772 1.00 0.00 H new ATOM 0 HD1 PHE A 4 9.934 9.041 0.776 1.00 0.00 H new ATOM 0 HD2 PHE A 4 11.488 5.312 2.172 1.00 0.00 H new ATOM 0 HE1 PHE A 4 10.868 10.171 2.756 1.00 0.00 H new ATOM 0 HE2 PHE A 4 12.423 6.443 4.151 1.00 0.00 H new ATOM 0 HZ PHE A 4 12.112 8.875 4.448 1.00 0.00 H new ATOM 66 N THR A 5 7.930 5.783 -2.185 1.00 0.00 N ATOM 67 CA THR A 5 7.275 4.895 -3.139 1.00 0.00 C ATOM 68 C THR A 5 8.203 3.742 -3.535 1.00 0.00 C ATOM 69 O THR A 5 7.844 2.572 -3.523 1.00 0.00 O ATOM 70 CB THR A 5 6.977 5.739 -4.385 1.00 0.00 C ATOM 71 OG1 THR A 5 8.172 6.465 -4.673 1.00 0.00 O ATOM 72 CG2 THR A 5 5.819 6.726 -4.150 1.00 0.00 C ATOM 0 H THR A 5 8.401 6.596 -2.581 1.00 0.00 H new ATOM 0 HA THR A 5 6.372 4.469 -2.702 1.00 0.00 H new ATOM 0 HB THR A 5 6.676 5.092 -5.209 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.033 7.022 -5.467 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.643 7.303 -5.058 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.916 6.173 -3.890 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.077 7.402 -3.335 1.00 0.00 H new ATOM 80 N MET A 6 9.423 4.178 -3.874 1.00 0.00 N ATOM 81 CA MET A 6 10.545 3.326 -4.276 1.00 0.00 C ATOM 82 C MET A 6 10.366 2.849 -5.729 1.00 0.00 C ATOM 83 O MET A 6 11.182 3.105 -6.603 1.00 0.00 O ATOM 84 CB MET A 6 10.749 2.157 -3.290 1.00 0.00 C ATOM 85 CG MET A 6 10.833 2.631 -1.815 1.00 0.00 C ATOM 86 SD MET A 6 12.488 3.228 -1.407 1.00 0.00 S ATOM 87 CE MET A 6 12.348 4.955 -1.907 1.00 0.00 C ATOM 0 H MET A 6 9.662 5.170 -3.875 1.00 0.00 H new ATOM 0 HA MET A 6 11.459 3.918 -4.239 1.00 0.00 H new ATOM 0 HB2 MET A 6 9.926 1.450 -3.395 1.00 0.00 H new ATOM 0 HB3 MET A 6 11.663 1.623 -3.549 1.00 0.00 H new ATOM 0 HG2 MET A 6 10.106 3.425 -1.645 1.00 0.00 H new ATOM 0 HG3 MET A 6 10.568 1.808 -1.151 1.00 0.00 H new ATOM 0 HE1 MET A 6 13.009 5.144 -2.753 1.00 0.00 H new ATOM 0 HE2 MET A 6 11.319 5.168 -2.197 1.00 0.00 H new ATOM 0 HE3 MET A 6 12.631 5.599 -1.074 1.00 0.00 H new ATOM 97 N GLY A 7 9.232 2.162 -5.914 1.00 0.00 N ATOM 98 CA GLY A 7 8.783 1.657 -7.194 1.00 0.00 C ATOM 99 C GLY A 7 7.264 1.778 -7.167 1.00 0.00 C ATOM 100 O GLY A 7 6.695 2.245 -6.186 1.00 0.00 O ATOM 0 H GLY A 7 8.593 1.942 -5.150 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.208 2.234 -8.015 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.092 0.622 -7.338 1.00 0.00 H new ATOM 104 N GLY A 8 6.643 1.328 -8.269 1.00 0.00 N ATOM 105 CA GLY A 8 5.180 1.406 -8.357 1.00 0.00 C ATOM 106 C GLY A 8 4.811 2.489 -9.383 1.00 0.00 C ATOM 107 O GLY A 8 5.629 2.796 -10.242 1.00 0.00 O ATOM 0 H GLY A 8 7.110 0.922 -9.080 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.767 0.443 -8.657 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.754 1.646 -7.383 1.00 0.00 H new ATOM 111 N ASN A 9 3.572 3.035 -9.302 1.00 0.00 N ATOM 112 CA ASN A 9 3.127 4.021 -10.297 1.00 0.00 C ATOM 113 C ASN A 9 2.576 5.310 -9.644 1.00 0.00 C ATOM 114 O ASN A 9 2.052 6.178 -10.328 1.00 0.00 O ATOM 115 CB ASN A 9 2.087 3.362 -11.241 1.00 0.00 C ATOM 116 CG ASN A 9 0.764 3.044 -10.526 1.00 0.00 C ATOM 117 OD1 ASN A 9 0.545 3.484 -9.412 1.00 0.00 O ATOM 118 ND2 ASN A 9 -0.126 2.311 -11.211 1.00 0.00 N ATOM 0 H ASN A 9 2.888 2.813 -8.579 1.00 0.00 H new ATOM 0 HA ASN A 9 3.991 4.334 -10.883 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.891 4.027 -12.082 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.505 2.443 -11.652 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.036 2.099 -10.801 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.107 1.966 -12.142 1.00 0.00 H new ATOM 125 N ALA A 10 2.716 5.405 -8.307 1.00 0.00 N ATOM 126 CA ALA A 10 2.157 6.517 -7.532 1.00 0.00 C ATOM 127 C ALA A 10 2.706 7.935 -7.838 1.00 0.00 C ATOM 128 O ALA A 10 2.386 8.866 -7.111 1.00 0.00 O ATOM 129 CB ALA A 10 2.356 6.227 -6.039 1.00 0.00 C ATOM 0 H ALA A 10 3.216 4.717 -7.743 1.00 0.00 H new ATOM 0 HA ALA A 10 1.110 6.557 -7.832 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.944 7.047 -5.451 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.845 5.300 -5.777 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.420 6.127 -5.827 1.00 0.00 H new ATOM 135 N GLU A 11 3.540 8.092 -8.886 1.00 0.00 N ATOM 136 CA GLU A 11 4.069 9.412 -9.253 1.00 0.00 C ATOM 137 C GLU A 11 4.807 10.122 -8.088 1.00 0.00 C ATOM 138 O GLU A 11 4.809 11.341 -7.978 1.00 0.00 O ATOM 139 CB GLU A 11 2.934 10.296 -9.804 1.00 0.00 C ATOM 140 CG GLU A 11 2.292 9.741 -11.094 1.00 0.00 C ATOM 141 CD GLU A 11 0.834 10.185 -11.292 1.00 0.00 C ATOM 142 OE1 GLU A 11 0.276 10.891 -10.452 1.00 0.00 O ATOM 143 OE2 GLU A 11 0.193 9.737 -12.243 1.00 0.00 O ATOM 0 H GLU A 11 3.856 7.328 -9.484 1.00 0.00 H new ATOM 0 HA GLU A 11 4.818 9.252 -10.029 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.163 10.402 -9.041 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.325 11.294 -10.002 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.882 10.064 -11.952 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.332 8.652 -11.071 1.00 0.00 H new ATOM 150 N GLY A 12 5.437 9.290 -7.233 1.00 0.00 N ATOM 151 CA GLY A 12 6.199 9.834 -6.099 1.00 0.00 C ATOM 152 C GLY A 12 5.320 10.076 -4.856 1.00 0.00 C ATOM 153 O GLY A 12 5.831 10.413 -3.796 1.00 0.00 O ATOM 0 H GLY A 12 5.433 8.272 -7.304 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.003 9.144 -5.842 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.667 10.772 -6.397 1.00 0.00 H new ATOM 157 N GLN A 13 3.991 9.895 -5.012 1.00 0.00 N ATOM 158 CA GLN A 13 3.108 10.089 -3.863 1.00 0.00 C ATOM 159 C GLN A 13 3.368 8.957 -2.838 1.00 0.00 C ATOM 160 O GLN A 13 3.332 7.789 -3.197 1.00 0.00 O ATOM 161 CB GLN A 13 1.622 10.080 -4.280 1.00 0.00 C ATOM 162 CG GLN A 13 1.186 11.265 -5.169 1.00 0.00 C ATOM 163 CD GLN A 13 1.195 12.597 -4.389 1.00 0.00 C ATOM 164 OE1 GLN A 13 1.574 12.662 -3.228 1.00 0.00 O ATOM 165 NE2 GLN A 13 0.713 13.647 -5.069 1.00 0.00 N ATOM 0 H GLN A 13 3.531 9.628 -5.882 1.00 0.00 H new ATOM 0 HA GLN A 13 3.322 11.062 -3.421 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.415 9.151 -4.812 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.008 10.076 -3.380 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.854 11.341 -6.027 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.185 11.078 -5.559 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.411 13.533 -6.037 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.648 14.560 -4.619 1.00 0.00 H new ATOM 174 N PRO A 14 3.640 9.328 -1.556 1.00 0.00 N ATOM 175 CA PRO A 14 3.987 8.350 -0.525 1.00 0.00 C ATOM 176 C PRO A 14 2.813 7.403 -0.224 1.00 0.00 C ATOM 177 O PRO A 14 1.656 7.748 -0.436 1.00 0.00 O ATOM 178 CB PRO A 14 4.355 9.205 0.697 1.00 0.00 C ATOM 179 CG PRO A 14 3.644 10.545 0.479 1.00 0.00 C ATOM 180 CD PRO A 14 3.583 10.696 -1.043 1.00 0.00 C ATOM 0 HA PRO A 14 4.803 7.696 -0.832 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.027 8.731 1.622 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.434 9.340 0.773 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.647 10.543 0.919 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.193 11.367 0.939 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.667 11.198 -1.354 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.416 11.293 -1.415 1.00 0.00 H new ATOM 188 N CYS A 15 3.180 6.199 0.271 1.00 0.00 N ATOM 189 CA CYS A 15 2.180 5.180 0.611 1.00 0.00 C ATOM 190 C CYS A 15 1.046 5.764 1.465 1.00 0.00 C ATOM 191 O CYS A 15 1.257 6.621 2.316 1.00 0.00 O ATOM 192 CB CYS A 15 2.801 4.094 1.493 1.00 0.00 C ATOM 193 SG CYS A 15 3.844 2.915 0.605 1.00 0.00 S ATOM 0 H CYS A 15 4.146 5.919 0.439 1.00 0.00 H new ATOM 0 HA CYS A 15 1.812 4.794 -0.340 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.396 4.572 2.272 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.001 3.548 1.993 1.00 0.00 H new ATOM 198 N LYS A 16 -0.159 5.225 1.187 1.00 0.00 N ATOM 199 CA LYS A 16 -1.348 5.673 1.886 1.00 0.00 C ATOM 200 C LYS A 16 -1.880 4.517 2.741 1.00 0.00 C ATOM 201 O LYS A 16 -2.302 3.483 2.252 1.00 0.00 O ATOM 202 CB LYS A 16 -2.371 6.155 0.841 1.00 0.00 C ATOM 203 CG LYS A 16 -3.621 6.904 1.373 1.00 0.00 C ATOM 204 CD LYS A 16 -3.336 7.998 2.418 1.00 0.00 C ATOM 205 CE LYS A 16 -3.186 7.435 3.835 1.00 0.00 C ATOM 206 NZ LYS A 16 -3.833 8.104 4.958 1.00 0.00 N ATOM 0 H LYS A 16 -0.318 4.493 0.494 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.135 6.506 2.556 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.856 6.811 0.140 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.711 5.288 0.275 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.140 7.358 0.528 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.302 6.175 1.811 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.424 8.529 2.144 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.146 8.728 2.405 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.550 6.408 3.816 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.119 7.391 4.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.740 7.518 5.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.380 9.026 5.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.841 8.246 4.744 1.00 0.00 H new ATOM 220 N PHE A 17 -1.838 4.787 4.055 1.00 0.00 N ATOM 221 CA PHE A 17 -2.369 3.891 5.071 1.00 0.00 C ATOM 222 C PHE A 17 -3.437 4.714 5.841 1.00 0.00 C ATOM 223 O PHE A 17 -3.194 5.881 6.159 1.00 0.00 O ATOM 224 CB PHE A 17 -1.240 3.462 6.035 1.00 0.00 C ATOM 225 CG PHE A 17 -0.119 2.695 5.374 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.367 1.518 4.675 1.00 0.00 C ATOM 227 CD2 PHE A 17 1.198 3.131 5.482 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.673 0.786 4.122 1.00 0.00 C ATOM 229 CE2 PHE A 17 2.240 2.399 4.935 1.00 0.00 C ATOM 230 CZ PHE A 17 1.985 1.215 4.261 1.00 0.00 C ATOM 0 H PHE A 17 -1.430 5.641 4.436 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.793 2.988 4.633 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.826 4.351 6.510 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.668 2.847 6.827 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.383 1.170 4.562 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.412 4.054 6.000 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.460 -0.124 3.580 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.256 2.753 5.034 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.797 0.634 3.849 1.00 0.00 H new ATOM 240 N PRO A 18 -4.638 4.128 6.097 1.00 0.00 N ATOM 241 CA PRO A 18 -5.153 2.905 5.484 1.00 0.00 C ATOM 242 C PRO A 18 -5.644 3.193 4.051 1.00 0.00 C ATOM 243 O PRO A 18 -6.255 4.227 3.802 1.00 0.00 O ATOM 244 CB PRO A 18 -6.328 2.504 6.388 1.00 0.00 C ATOM 245 CG PRO A 18 -6.833 3.835 6.954 1.00 0.00 C ATOM 246 CD PRO A 18 -5.583 4.721 7.042 1.00 0.00 C ATOM 0 HA PRO A 18 -4.401 2.121 5.403 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.106 1.989 5.825 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.008 1.829 7.182 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.588 4.280 6.306 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.292 3.700 7.933 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.811 5.754 6.778 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.177 4.732 8.053 1.00 0.00 H new ATOM 254 N PHE A 19 -5.347 2.246 3.140 1.00 0.00 N ATOM 255 CA PHE A 19 -5.826 2.338 1.762 1.00 0.00 C ATOM 256 C PHE A 19 -6.842 1.209 1.575 1.00 0.00 C ATOM 257 O PHE A 19 -6.740 0.150 2.180 1.00 0.00 O ATOM 258 CB PHE A 19 -4.722 2.206 0.692 1.00 0.00 C ATOM 259 CG PHE A 19 -3.970 0.867 0.725 1.00 0.00 C ATOM 260 CD1 PHE A 19 -2.991 0.523 1.678 1.00 0.00 C ATOM 261 CD2 PHE A 19 -4.270 -0.069 -0.275 1.00 0.00 C ATOM 262 CE1 PHE A 19 -2.291 -0.672 1.580 1.00 0.00 C ATOM 263 CE2 PHE A 19 -3.563 -1.289 -0.364 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.565 -1.565 0.556 1.00 0.00 C ATOM 0 H PHE A 19 -4.783 1.419 3.338 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.251 3.332 1.620 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.170 2.334 -0.294 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.005 3.016 0.824 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.782 1.198 2.495 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.053 0.146 -0.987 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.528 -0.907 2.307 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.799 -2.000 -1.142 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.998 -2.480 0.475 1.00 0.00 H new ATOM 274 N ARG A 20 -7.827 1.498 0.715 1.00 0.00 N ATOM 275 CA ARG A 20 -8.873 0.527 0.422 1.00 0.00 C ATOM 276 C ARG A 20 -8.478 -0.243 -0.857 1.00 0.00 C ATOM 277 O ARG A 20 -8.060 0.348 -1.843 1.00 0.00 O ATOM 278 CB ARG A 20 -10.188 1.335 0.303 1.00 0.00 C ATOM 279 CG ARG A 20 -11.372 0.651 -0.392 1.00 0.00 C ATOM 280 CD ARG A 20 -11.864 -0.625 0.348 1.00 0.00 C ATOM 281 NE ARG A 20 -11.913 -0.463 1.828 1.00 0.00 N ATOM 282 CZ ARG A 20 -13.070 -0.247 2.495 1.00 0.00 C ATOM 283 NH1 ARG A 20 -14.212 -0.047 1.843 1.00 0.00 N ATOM 284 NH2 ARG A 20 -13.057 -0.239 3.822 1.00 0.00 N ATOM 0 H ARG A 20 -7.916 2.385 0.219 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.009 -0.230 1.194 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.503 1.617 1.308 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.969 2.258 -0.233 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -12.197 1.359 -0.470 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.083 0.385 -1.409 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -12.858 -0.887 -0.015 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.204 -1.457 0.102 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.043 -0.517 2.358 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -14.225 -0.055 0.823 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -15.075 0.114 2.363 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.183 -0.394 4.324 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.921 -0.078 4.340 1.00 0.00 H new ATOM 298 N PHE A 21 -8.622 -1.582 -0.771 1.00 0.00 N ATOM 299 CA PHE A 21 -8.326 -2.497 -1.879 1.00 0.00 C ATOM 300 C PHE A 21 -9.250 -3.695 -1.643 1.00 0.00 C ATOM 301 O PHE A 21 -9.554 -4.012 -0.506 1.00 0.00 O ATOM 302 CB PHE A 21 -6.840 -2.893 -1.803 1.00 0.00 C ATOM 303 CG PHE A 21 -6.443 -4.063 -2.673 1.00 0.00 C ATOM 304 CD1 PHE A 21 -6.874 -4.183 -3.988 1.00 0.00 C ATOM 305 CD2 PHE A 21 -5.620 -5.055 -2.159 1.00 0.00 C ATOM 306 CE1 PHE A 21 -6.468 -5.246 -4.785 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.212 -6.127 -2.941 1.00 0.00 C ATOM 308 CZ PHE A 21 -5.630 -6.221 -4.261 1.00 0.00 C ATOM 0 H PHE A 21 -8.948 -2.054 0.073 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.491 -2.068 -2.867 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.235 -2.030 -2.083 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.596 -3.131 -0.768 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.537 -3.436 -4.399 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.291 -4.992 -1.132 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.803 -5.314 -5.809 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.570 -6.888 -2.522 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.306 -7.047 -4.876 1.00 0.00 H new ATOM 318 N GLN A 22 -9.717 -4.341 -2.719 1.00 0.00 N ATOM 319 CA GLN A 22 -10.627 -5.477 -2.580 1.00 0.00 C ATOM 320 C GLN A 22 -11.834 -5.138 -1.651 1.00 0.00 C ATOM 321 O GLN A 22 -12.315 -5.989 -0.908 1.00 0.00 O ATOM 322 CB GLN A 22 -9.949 -6.761 -2.013 1.00 0.00 C ATOM 323 CG GLN A 22 -8.649 -7.253 -2.689 1.00 0.00 C ATOM 324 CD GLN A 22 -7.955 -8.342 -1.853 1.00 0.00 C ATOM 325 OE1 GLN A 22 -6.761 -8.298 -1.589 1.00 0.00 O ATOM 326 NE2 GLN A 22 -8.764 -9.328 -1.449 1.00 0.00 N ATOM 0 H GLN A 22 -9.482 -4.098 -3.681 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.961 -5.678 -3.598 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.732 -6.587 -0.959 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.677 -7.571 -2.059 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -8.879 -7.645 -3.680 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -7.970 -6.412 -2.829 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.753 -9.312 -1.700 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.392 -10.096 -0.890 1.00 0.00 H new ATOM 335 N GLY A 23 -12.275 -3.860 -1.672 1.00 0.00 N ATOM 336 CA GLY A 23 -13.407 -3.493 -0.813 1.00 0.00 C ATOM 337 C GLY A 23 -13.108 -3.493 0.712 1.00 0.00 C ATOM 338 O GLY A 23 -13.985 -3.207 1.517 1.00 0.00 O ATOM 0 H GLY A 23 -11.887 -3.108 -2.242 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.752 -2.500 -1.099 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.228 -4.184 -1.006 1.00 0.00 H new ATOM 342 N THR A 24 -11.850 -3.820 1.063 1.00 0.00 N ATOM 343 CA THR A 24 -11.383 -3.946 2.440 1.00 0.00 C ATOM 344 C THR A 24 -10.267 -2.908 2.708 1.00 0.00 C ATOM 345 O THR A 24 -9.594 -2.471 1.786 1.00 0.00 O ATOM 346 CB THR A 24 -10.874 -5.395 2.558 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.819 -6.288 1.984 1.00 0.00 O ATOM 348 CG2 THR A 24 -10.648 -5.823 4.012 1.00 0.00 C ATOM 0 H THR A 24 -11.120 -4.006 0.375 1.00 0.00 H new ATOM 0 HA THR A 24 -12.161 -3.751 3.178 1.00 0.00 H new ATOM 0 HB THR A 24 -9.920 -5.432 2.031 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.791 -6.211 1.007 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.290 -6.852 4.037 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.907 -5.170 4.473 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.586 -5.752 4.562 1.00 0.00 H new ATOM 356 N SER A 25 -10.108 -2.491 3.986 1.00 0.00 N ATOM 357 CA SER A 25 -9.064 -1.515 4.316 1.00 0.00 C ATOM 358 C SER A 25 -7.772 -2.251 4.727 1.00 0.00 C ATOM 359 O SER A 25 -7.812 -3.263 5.414 1.00 0.00 O ATOM 360 CB SER A 25 -9.526 -0.602 5.458 1.00 0.00 C ATOM 361 OG SER A 25 -10.894 -0.228 5.301 1.00 0.00 O ATOM 0 H SER A 25 -10.672 -2.807 4.775 1.00 0.00 H new ATOM 0 HA SER A 25 -8.867 -0.903 3.436 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.394 -1.113 6.412 1.00 0.00 H new ATOM 0 HB3 SER A 25 -8.903 0.292 5.486 1.00 0.00 H new ATOM 0 HG SER A 25 -11.454 -0.787 5.879 1.00 0.00 H new ATOM 367 N TYR A 26 -6.650 -1.681 4.256 1.00 0.00 N ATOM 368 CA TYR A 26 -5.307 -2.202 4.473 1.00 0.00 C ATOM 369 C TYR A 26 -4.469 -1.091 5.111 1.00 0.00 C ATOM 370 O TYR A 26 -4.419 0.018 4.596 1.00 0.00 O ATOM 371 CB TYR A 26 -4.657 -2.529 3.119 1.00 0.00 C ATOM 372 CG TYR A 26 -5.288 -3.699 2.416 1.00 0.00 C ATOM 373 CD1 TYR A 26 -6.585 -3.623 1.932 1.00 0.00 C ATOM 374 CD2 TYR A 26 -4.581 -4.884 2.239 1.00 0.00 C ATOM 375 CE1 TYR A 26 -7.174 -4.730 1.354 1.00 0.00 C ATOM 376 CE2 TYR A 26 -5.166 -5.981 1.622 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.483 -5.914 1.204 1.00 0.00 C ATOM 378 OH TYR A 26 -7.129 -6.996 0.649 1.00 0.00 O ATOM 0 H TYR A 26 -6.662 -0.825 3.702 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.356 -3.092 5.100 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.719 -1.652 2.475 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.598 -2.737 3.274 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.135 -2.697 2.007 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -3.561 -4.951 2.587 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.197 -4.667 1.012 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -4.595 -6.885 1.469 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.591 -7.356 -0.087 1.00 0.00 H new ATOM 388 N ASP A 27 -3.815 -1.447 6.232 1.00 0.00 N ATOM 389 CA ASP A 27 -2.969 -0.501 6.962 1.00 0.00 C ATOM 390 C ASP A 27 -1.541 -1.067 7.064 1.00 0.00 C ATOM 391 O ASP A 27 -0.830 -0.876 8.041 1.00 0.00 O ATOM 392 CB ASP A 27 -3.622 -0.239 8.335 1.00 0.00 C ATOM 393 CG ASP A 27 -3.248 1.142 8.899 1.00 0.00 C ATOM 394 OD1 ASP A 27 -3.518 2.138 8.228 1.00 0.00 O ATOM 395 OD2 ASP A 27 -2.713 1.212 10.003 1.00 0.00 O ATOM 0 H ASP A 27 -3.859 -2.378 6.645 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.886 0.454 6.444 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -4.706 -0.310 8.240 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -3.312 -1.013 9.037 1.00 0.00 H new ATOM 400 N SER A 28 -1.155 -1.798 5.997 1.00 0.00 N ATOM 401 CA SER A 28 0.162 -2.407 6.004 1.00 0.00 C ATOM 402 C SER A 28 0.533 -2.794 4.565 1.00 0.00 C ATOM 403 O SER A 28 -0.306 -2.864 3.673 1.00 0.00 O ATOM 404 CB SER A 28 0.119 -3.648 6.929 1.00 0.00 C ATOM 405 OG SER A 28 -0.940 -4.491 6.489 1.00 0.00 O ATOM 0 H SER A 28 -1.717 -1.968 5.163 1.00 0.00 H new ATOM 0 HA SER A 28 0.918 -1.717 6.379 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.069 -4.181 6.895 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.040 -3.346 7.964 1.00 0.00 H new ATOM 0 HG SER A 28 -0.985 -5.286 7.061 1.00 0.00 H new ATOM 411 N CYS A 29 1.847 -3.036 4.420 1.00 0.00 N ATOM 412 CA CYS A 29 2.440 -3.474 3.158 1.00 0.00 C ATOM 413 C CYS A 29 1.862 -4.854 2.720 1.00 0.00 C ATOM 414 O CYS A 29 2.059 -5.860 3.402 1.00 0.00 O ATOM 415 CB CYS A 29 3.939 -3.575 3.428 1.00 0.00 C ATOM 416 SG CYS A 29 4.741 -1.974 3.698 1.00 0.00 S ATOM 0 H CYS A 29 2.522 -2.932 5.177 1.00 0.00 H new ATOM 0 HA CYS A 29 2.221 -2.779 2.348 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.100 -4.204 4.304 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.418 -4.074 2.585 1.00 0.00 H new ATOM 421 N THR A 30 1.139 -4.876 1.575 1.00 0.00 N ATOM 422 CA THR A 30 0.456 -6.099 1.146 1.00 0.00 C ATOM 423 C THR A 30 1.147 -6.701 -0.084 1.00 0.00 C ATOM 424 O THR A 30 1.734 -6.010 -0.900 1.00 0.00 O ATOM 425 CB THR A 30 -1.019 -5.750 0.827 1.00 0.00 C ATOM 426 OG1 THR A 30 -1.802 -6.895 0.552 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.189 -4.907 -0.450 1.00 0.00 C ATOM 0 H THR A 30 1.021 -4.077 0.952 1.00 0.00 H new ATOM 0 HA THR A 30 0.496 -6.842 1.942 1.00 0.00 H new ATOM 0 HB THR A 30 -1.335 -5.216 1.723 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.908 -7.423 1.371 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.247 -4.700 -0.611 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.648 -3.967 -0.340 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.792 -5.456 -1.304 1.00 0.00 H new ATOM 435 N THR A 31 1.016 -8.028 -0.174 1.00 0.00 N ATOM 436 CA THR A 31 1.518 -8.785 -1.319 1.00 0.00 C ATOM 437 C THR A 31 0.354 -9.238 -2.227 1.00 0.00 C ATOM 438 O THR A 31 0.538 -9.654 -3.365 1.00 0.00 O ATOM 439 CB THR A 31 2.298 -9.999 -0.771 1.00 0.00 C ATOM 440 OG1 THR A 31 1.966 -10.243 0.600 1.00 0.00 O ATOM 441 CG2 THR A 31 3.800 -9.732 -0.873 1.00 0.00 C ATOM 0 H THR A 31 0.563 -8.601 0.538 1.00 0.00 H new ATOM 0 HA THR A 31 2.173 -8.163 -1.928 1.00 0.00 H new ATOM 0 HB THR A 31 2.027 -10.873 -1.363 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.994 -10.328 0.691 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.349 -10.590 -0.486 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.071 -9.569 -1.916 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.053 -8.846 -0.290 1.00 0.00 H new ATOM 449 N GLU A 32 -0.846 -9.165 -1.639 1.00 0.00 N ATOM 450 CA GLU A 32 -2.064 -9.649 -2.231 1.00 0.00 C ATOM 451 C GLU A 32 -2.305 -8.969 -3.589 1.00 0.00 C ATOM 452 O GLU A 32 -2.122 -7.770 -3.761 1.00 0.00 O ATOM 453 CB GLU A 32 -3.176 -9.431 -1.187 1.00 0.00 C ATOM 454 CG GLU A 32 -2.994 -10.290 0.096 1.00 0.00 C ATOM 455 CD GLU A 32 -1.946 -9.774 1.116 1.00 0.00 C ATOM 456 OE1 GLU A 32 -0.753 -10.047 0.965 1.00 0.00 O ATOM 457 OE2 GLU A 32 -2.324 -9.081 2.057 1.00 0.00 O ATOM 0 H GLU A 32 -0.983 -8.755 -0.715 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.028 -10.712 -2.469 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.202 -8.377 -0.909 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.140 -9.666 -1.639 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.958 -10.363 0.600 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.714 -11.300 -0.203 1.00 0.00 H new ATOM 464 N GLY A 33 -2.683 -9.841 -4.545 1.00 0.00 N ATOM 465 CA GLY A 33 -2.933 -9.414 -5.916 1.00 0.00 C ATOM 466 C GLY A 33 -1.757 -9.730 -6.854 1.00 0.00 C ATOM 467 O GLY A 33 -1.937 -9.831 -8.061 1.00 0.00 O ATOM 0 H GLY A 33 -2.819 -10.839 -4.384 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.832 -9.905 -6.288 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.127 -8.341 -5.930 1.00 0.00 H new ATOM 471 N ARG A 34 -0.554 -9.870 -6.259 1.00 0.00 N ATOM 472 CA ARG A 34 0.636 -10.138 -7.095 1.00 0.00 C ATOM 473 C ARG A 34 1.306 -11.435 -6.621 1.00 0.00 C ATOM 474 O ARG A 34 1.208 -11.833 -5.470 1.00 0.00 O ATOM 475 CB ARG A 34 1.587 -8.934 -6.998 1.00 0.00 C ATOM 476 CG ARG A 34 0.954 -7.717 -7.720 1.00 0.00 C ATOM 477 CD ARG A 34 1.786 -6.412 -7.582 1.00 0.00 C ATOM 478 NE ARG A 34 3.227 -6.637 -7.720 1.00 0.00 N ATOM 479 CZ ARG A 34 4.102 -6.213 -6.780 1.00 0.00 C ATOM 480 NH1 ARG A 34 3.757 -5.374 -5.818 1.00 0.00 N ATOM 481 NH2 ARG A 34 5.328 -6.674 -6.782 1.00 0.00 N ATOM 0 H ARG A 34 -0.383 -9.806 -5.256 1.00 0.00 H new ATOM 0 HA ARG A 34 0.357 -10.271 -8.140 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.778 -8.691 -5.953 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.548 -9.179 -7.450 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.836 -7.953 -8.778 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.045 -7.546 -7.319 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.461 -5.698 -8.339 1.00 0.00 H new ATOM 0 HD3 ARG A 34 1.585 -5.960 -6.611 1.00 0.00 H new ATOM 0 HE ARG A 34 3.578 -7.125 -8.544 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.801 -5.023 -5.766 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.447 -5.078 -5.128 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.618 -7.349 -7.490 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.993 -6.358 -6.076 1.00 0.00 H new ATOM 495 N THR A 35 1.971 -12.075 -7.604 1.00 0.00 N ATOM 496 CA THR A 35 2.661 -13.345 -7.381 1.00 0.00 C ATOM 497 C THR A 35 4.138 -13.253 -7.818 1.00 0.00 C ATOM 498 O THR A 35 4.791 -14.256 -8.072 1.00 0.00 O ATOM 499 CB THR A 35 1.893 -14.441 -8.143 1.00 0.00 C ATOM 500 OG1 THR A 35 1.366 -13.913 -9.346 1.00 0.00 O ATOM 501 CG2 THR A 35 0.777 -15.064 -7.286 1.00 0.00 C ATOM 0 H THR A 35 2.040 -11.725 -8.560 1.00 0.00 H new ATOM 0 HA THR A 35 2.676 -13.592 -6.319 1.00 0.00 H new ATOM 0 HB THR A 35 2.596 -15.239 -8.380 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.880 -14.616 -9.827 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.261 -15.832 -7.863 1.00 0.00 H new ATOM 0 HG22 THR A 35 1.212 -15.512 -6.392 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.067 -14.290 -6.995 1.00 0.00 H new ATOM 509 N ASP A 36 4.622 -11.998 -7.862 1.00 0.00 N ATOM 510 CA ASP A 36 5.996 -11.704 -8.275 1.00 0.00 C ATOM 511 C ASP A 36 6.942 -11.552 -7.054 1.00 0.00 C ATOM 512 O ASP A 36 8.129 -11.850 -7.148 1.00 0.00 O ATOM 513 CB ASP A 36 5.978 -10.455 -9.176 1.00 0.00 C ATOM 514 CG ASP A 36 5.427 -9.196 -8.489 1.00 0.00 C ATOM 515 OD1 ASP A 36 4.962 -9.264 -7.354 1.00 0.00 O ATOM 516 OD2 ASP A 36 5.463 -8.121 -9.080 1.00 0.00 O ATOM 0 H ASP A 36 4.076 -11.173 -7.615 1.00 0.00 H new ATOM 0 HA ASP A 36 6.398 -12.541 -8.846 1.00 0.00 H new ATOM 0 HB2 ASP A 36 6.992 -10.254 -9.521 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.377 -10.666 -10.060 1.00 0.00 H new ATOM 521 N GLY A 37 6.343 -11.163 -5.903 1.00 0.00 N ATOM 522 CA GLY A 37 7.031 -11.146 -4.619 1.00 0.00 C ATOM 523 C GLY A 37 7.569 -9.790 -4.144 1.00 0.00 C ATOM 524 O GLY A 37 8.569 -9.784 -3.436 1.00 0.00 O ATOM 0 H GLY A 37 5.372 -10.856 -5.854 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.346 -11.525 -3.861 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.866 -11.844 -4.671 1.00 0.00 H new ATOM 528 N TYR A 38 6.919 -8.648 -4.507 1.00 0.00 N ATOM 529 CA TYR A 38 7.446 -7.366 -3.988 1.00 0.00 C ATOM 530 C TYR A 38 6.258 -6.656 -3.336 1.00 0.00 C ATOM 531 O TYR A 38 5.277 -6.355 -4.005 1.00 0.00 O ATOM 532 CB TYR A 38 8.175 -6.531 -5.074 1.00 0.00 C ATOM 533 CG TYR A 38 8.852 -7.446 -6.061 1.00 0.00 C ATOM 534 CD1 TYR A 38 9.875 -8.289 -5.654 1.00 0.00 C ATOM 535 CD2 TYR A 38 8.417 -7.553 -7.373 1.00 0.00 C ATOM 536 CE1 TYR A 38 10.350 -9.283 -6.478 1.00 0.00 C ATOM 537 CE2 TYR A 38 8.895 -8.542 -8.200 1.00 0.00 C ATOM 538 CZ TYR A 38 9.829 -9.449 -7.744 1.00 0.00 C ATOM 539 OH TYR A 38 10.187 -10.535 -8.509 1.00 0.00 O ATOM 0 H TYR A 38 6.097 -8.590 -5.107 1.00 0.00 H new ATOM 0 HA TYR A 38 8.231 -7.527 -3.249 1.00 0.00 H new ATOM 0 HB2 TYR A 38 7.461 -5.890 -5.591 1.00 0.00 H new ATOM 0 HB3 TYR A 38 8.912 -5.877 -4.608 1.00 0.00 H new ATOM 0 HD1 TYR A 38 10.307 -8.163 -4.672 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.691 -6.848 -7.751 1.00 0.00 H new ATOM 0 HE1 TYR A 38 11.136 -9.938 -6.131 1.00 0.00 H new ATOM 0 HE2 TYR A 38 8.536 -8.609 -9.216 1.00 0.00 H new ATOM 0 HH TYR A 38 9.602 -11.292 -8.297 1.00 0.00 H new ATOM 549 N ARG A 39 6.365 -6.481 -2.006 1.00 0.00 N ATOM 550 CA ARG A 39 5.204 -5.914 -1.254 1.00 0.00 C ATOM 551 C ARG A 39 4.856 -4.522 -1.834 1.00 0.00 C ATOM 552 O ARG A 39 5.756 -3.781 -2.204 1.00 0.00 O ATOM 553 CB ARG A 39 5.583 -5.774 0.244 1.00 0.00 C ATOM 554 CG ARG A 39 6.094 -7.041 0.951 1.00 0.00 C ATOM 555 CD ARG A 39 5.856 -7.062 2.486 1.00 0.00 C ATOM 556 NE ARG A 39 4.448 -7.289 2.785 1.00 0.00 N ATOM 557 CZ ARG A 39 3.839 -8.458 2.497 1.00 0.00 C ATOM 558 NH1 ARG A 39 4.520 -9.537 2.113 1.00 0.00 N ATOM 559 NH2 ARG A 39 2.520 -8.507 2.573 1.00 0.00 N ATOM 0 H ARG A 39 7.187 -6.705 -1.446 1.00 0.00 H new ATOM 0 HA ARG A 39 4.342 -6.575 -1.349 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.350 -5.004 0.330 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.707 -5.413 0.784 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.607 -7.910 0.509 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.162 -7.143 0.760 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.461 -7.846 2.942 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.178 -6.116 2.922 1.00 0.00 H new ATOM 0 HE ARG A 39 3.908 -6.543 3.224 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.536 -9.496 2.029 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.026 -10.404 1.903 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.994 -7.676 2.843 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.029 -9.376 2.362 1.00 0.00 H new ATOM 573 N TRP A 40 3.545 -4.193 -1.908 1.00 0.00 N ATOM 574 CA TRP A 40 3.099 -2.893 -2.373 1.00 0.00 C ATOM 575 C TRP A 40 2.138 -2.276 -1.346 1.00 0.00 C ATOM 576 O TRP A 40 1.597 -2.962 -0.485 1.00 0.00 O ATOM 577 CB TRP A 40 2.436 -3.019 -3.754 1.00 0.00 C ATOM 578 CG TRP A 40 1.182 -3.883 -3.753 1.00 0.00 C ATOM 579 CD1 TRP A 40 1.134 -5.286 -3.773 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.196 -3.433 -3.802 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.157 -5.694 -3.857 1.00 0.00 N ATOM 582 CE2 TRP A 40 -0.994 -4.594 -3.883 1.00 0.00 C ATOM 583 CE3 TRP A 40 -0.799 -2.201 -3.781 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.352 -4.492 -3.947 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.196 -2.089 -3.841 1.00 0.00 C ATOM 586 CH2 TRP A 40 -2.969 -3.246 -3.932 1.00 0.00 C ATOM 0 H TRP A 40 2.788 -4.825 -1.647 1.00 0.00 H new ATOM 0 HA TRP A 40 3.959 -2.232 -2.477 1.00 0.00 H new ATOM 0 HB2 TRP A 40 2.181 -2.023 -4.117 1.00 0.00 H new ATOM 0 HB3 TRP A 40 3.156 -3.439 -4.456 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.993 -5.940 -3.728 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.464 -6.666 -3.895 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.193 -1.309 -3.718 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -2.954 -5.387 -4.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.668 -1.118 -3.817 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.045 -3.174 -3.991 1.00 0.00 H new ATOM 597 N CYS A 41 1.939 -0.953 -1.507 1.00 0.00 N ATOM 598 CA CYS A 41 0.973 -0.214 -0.719 1.00 0.00 C ATOM 599 C CYS A 41 0.122 0.569 -1.717 1.00 0.00 C ATOM 600 O CYS A 41 0.617 0.989 -2.757 1.00 0.00 O ATOM 601 CB CYS A 41 1.687 0.773 0.203 1.00 0.00 C ATOM 602 SG CYS A 41 2.582 2.048 -0.736 1.00 0.00 S ATOM 0 H CYS A 41 2.446 -0.384 -2.185 1.00 0.00 H new ATOM 0 HA CYS A 41 0.375 -0.886 -0.104 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.959 1.249 0.860 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.387 0.233 0.841 1.00 0.00 H new ATOM 607 N GLY A 42 -1.158 0.761 -1.372 1.00 0.00 N ATOM 608 CA GLY A 42 -1.972 1.587 -2.245 1.00 0.00 C ATOM 609 C GLY A 42 -1.657 3.058 -1.944 1.00 0.00 C ATOM 610 O GLY A 42 -1.121 3.401 -0.894 1.00 0.00 O ATOM 0 H GLY A 42 -1.621 0.380 -0.547 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.761 1.359 -3.290 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.030 1.384 -2.082 1.00 0.00 H new ATOM 614 N THR A 43 -2.064 3.892 -2.906 1.00 0.00 N ATOM 615 CA THR A 43 -2.029 5.333 -2.718 1.00 0.00 C ATOM 616 C THR A 43 -3.492 5.734 -2.888 1.00 0.00 C ATOM 617 O THR A 43 -4.308 4.887 -3.235 1.00 0.00 O ATOM 618 CB THR A 43 -1.017 6.028 -3.651 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.770 5.290 -4.827 1.00 0.00 O ATOM 620 CG2 THR A 43 0.324 6.219 -2.929 1.00 0.00 C ATOM 0 H THR A 43 -2.418 3.590 -3.814 1.00 0.00 H new ATOM 0 HA THR A 43 -1.654 5.652 -1.746 1.00 0.00 H new ATOM 0 HB THR A 43 -1.460 6.986 -3.923 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.582 4.807 -5.087 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.030 6.711 -3.598 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.175 6.835 -2.042 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.720 5.247 -2.634 1.00 0.00 H new ATOM 628 N THR A 44 -3.778 7.017 -2.573 1.00 0.00 N ATOM 629 CA THR A 44 -5.159 7.503 -2.548 1.00 0.00 C ATOM 630 C THR A 44 -5.921 6.764 -1.422 1.00 0.00 C ATOM 631 O THR A 44 -5.436 5.798 -0.846 1.00 0.00 O ATOM 632 CB THR A 44 -5.851 7.496 -3.945 1.00 0.00 C ATOM 633 OG1 THR A 44 -5.419 6.454 -4.797 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.534 8.778 -4.718 1.00 0.00 C ATOM 0 H THR A 44 -3.076 7.719 -2.337 1.00 0.00 H new ATOM 0 HA THR A 44 -5.168 8.566 -2.306 1.00 0.00 H new ATOM 0 HB THR A 44 -6.909 7.380 -3.711 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.527 5.593 -4.342 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.028 8.749 -5.689 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.891 9.640 -4.155 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.457 8.859 -4.862 1.00 0.00 H new ATOM 642 N GLU A 45 -7.118 7.282 -1.097 1.00 0.00 N ATOM 643 CA GLU A 45 -7.909 6.621 -0.060 1.00 0.00 C ATOM 644 C GLU A 45 -8.347 5.216 -0.532 1.00 0.00 C ATOM 645 O GLU A 45 -8.525 4.290 0.254 1.00 0.00 O ATOM 646 CB GLU A 45 -9.073 7.521 0.417 1.00 0.00 C ATOM 647 CG GLU A 45 -10.359 7.556 -0.441 1.00 0.00 C ATOM 648 CD GLU A 45 -10.220 8.209 -1.830 1.00 0.00 C ATOM 649 OE1 GLU A 45 -9.294 7.900 -2.573 1.00 0.00 O ATOM 650 OE2 GLU A 45 -11.073 9.012 -2.191 1.00 0.00 O ATOM 0 H GLU A 45 -7.538 8.113 -1.515 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.290 6.465 0.823 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.350 7.204 1.422 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.696 8.541 0.497 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.712 6.533 -0.575 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -11.130 8.089 0.115 1.00 0.00 H new ATOM 657 N ASP A 46 -8.491 5.134 -1.871 1.00 0.00 N ATOM 658 CA ASP A 46 -8.874 3.902 -2.547 1.00 0.00 C ATOM 659 C ASP A 46 -7.777 3.563 -3.565 1.00 0.00 C ATOM 660 O ASP A 46 -7.057 4.417 -4.070 1.00 0.00 O ATOM 661 CB ASP A 46 -10.288 4.014 -3.195 1.00 0.00 C ATOM 662 CG ASP A 46 -10.824 2.696 -3.787 1.00 0.00 C ATOM 663 OD1 ASP A 46 -10.360 1.627 -3.408 1.00 0.00 O ATOM 664 OD2 ASP A 46 -11.701 2.749 -4.643 1.00 0.00 O ATOM 0 H ASP A 46 -8.343 5.922 -2.501 1.00 0.00 H new ATOM 0 HA ASP A 46 -8.957 3.087 -1.828 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -10.991 4.373 -2.443 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.254 4.765 -3.984 1.00 0.00 H new ATOM 669 N TYR A 47 -7.734 2.251 -3.823 1.00 0.00 N ATOM 670 CA TYR A 47 -6.886 1.648 -4.835 1.00 0.00 C ATOM 671 C TYR A 47 -7.745 1.073 -5.981 1.00 0.00 C ATOM 672 O TYR A 47 -7.353 1.158 -7.137 1.00 0.00 O ATOM 673 CB TYR A 47 -6.048 0.516 -4.227 1.00 0.00 C ATOM 674 CG TYR A 47 -5.224 -0.149 -5.292 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.153 0.510 -5.871 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.536 -1.426 -5.732 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.395 -0.108 -6.849 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.756 -2.060 -6.684 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.677 -1.401 -7.249 1.00 0.00 C ATOM 680 OH TYR A 47 -2.879 -2.005 -8.198 1.00 0.00 O ATOM 0 H TYR A 47 -8.303 1.572 -3.318 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.225 2.421 -5.226 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.397 0.914 -3.448 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.702 -0.216 -3.753 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.908 1.514 -5.557 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.399 -1.933 -5.327 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.574 0.425 -7.305 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.989 -3.070 -6.987 1.00 0.00 H new ATOM 0 HH TYR A 47 -3.206 -2.912 -8.371 1.00 0.00 H new ATOM 690 N ASP A 48 -8.896 0.452 -5.646 1.00 0.00 N ATOM 691 CA ASP A 48 -9.693 -0.194 -6.680 1.00 0.00 C ATOM 692 C ASP A 48 -10.137 0.831 -7.755 1.00 0.00 C ATOM 693 O ASP A 48 -10.069 0.595 -8.958 1.00 0.00 O ATOM 694 CB ASP A 48 -10.905 -0.946 -6.061 1.00 0.00 C ATOM 695 CG ASP A 48 -10.499 -2.030 -5.032 1.00 0.00 C ATOM 696 OD1 ASP A 48 -9.612 -2.829 -5.327 1.00 0.00 O ATOM 697 OD2 ASP A 48 -11.074 -2.087 -3.942 1.00 0.00 O ATOM 0 H ASP A 48 -9.274 0.391 -4.701 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.071 -0.939 -7.177 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.562 -0.224 -5.576 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.480 -1.413 -6.861 1.00 0.00 H new ATOM 702 N ARG A 49 -10.596 1.994 -7.253 1.00 0.00 N ATOM 703 CA ARG A 49 -11.038 3.050 -8.159 1.00 0.00 C ATOM 704 C ARG A 49 -9.861 3.628 -8.985 1.00 0.00 C ATOM 705 O ARG A 49 -9.929 3.700 -10.208 1.00 0.00 O ATOM 706 CB ARG A 49 -11.759 4.158 -7.347 1.00 0.00 C ATOM 707 CG ARG A 49 -12.255 5.384 -8.143 1.00 0.00 C ATOM 708 CD ARG A 49 -11.659 6.694 -7.563 1.00 0.00 C ATOM 709 NE ARG A 49 -12.358 7.048 -6.320 1.00 0.00 N ATOM 710 CZ ARG A 49 -11.762 7.493 -5.183 1.00 0.00 C ATOM 711 NH1 ARG A 49 -10.445 7.540 -5.025 1.00 0.00 N ATOM 712 NH2 ARG A 49 -12.531 7.899 -4.180 1.00 0.00 N ATOM 0 H ARG A 49 -10.666 2.214 -6.259 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.739 2.623 -8.876 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.615 3.709 -6.843 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -11.080 4.508 -6.570 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -11.971 5.282 -9.191 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -13.344 5.429 -8.110 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -10.594 6.566 -7.369 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -11.756 7.502 -8.289 1.00 0.00 H new ATOM 0 HE ARG A 49 -13.373 6.952 -6.310 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -9.830 7.233 -5.778 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -10.048 7.883 -4.150 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -13.546 7.873 -4.273 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -12.106 8.237 -3.316 1.00 0.00 H new ATOM 726 N ASP A 50 -8.833 4.059 -8.238 1.00 0.00 N ATOM 727 CA ASP A 50 -7.671 4.820 -8.707 1.00 0.00 C ATOM 728 C ASP A 50 -6.590 4.040 -9.504 1.00 0.00 C ATOM 729 O ASP A 50 -6.062 4.524 -10.497 1.00 0.00 O ATOM 730 CB ASP A 50 -7.040 5.462 -7.452 1.00 0.00 C ATOM 731 CG ASP A 50 -8.104 6.222 -6.644 1.00 0.00 C ATOM 732 OD1 ASP A 50 -8.854 5.581 -5.916 1.00 0.00 O ATOM 733 OD2 ASP A 50 -8.231 7.438 -6.761 1.00 0.00 O ATOM 0 H ASP A 50 -8.790 3.874 -7.236 1.00 0.00 H new ATOM 0 HA ASP A 50 -8.040 5.537 -9.440 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.586 4.690 -6.831 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -6.243 6.144 -7.747 1.00 0.00 H new ATOM 738 N LYS A 51 -6.245 2.851 -8.978 1.00 0.00 N ATOM 739 CA LYS A 51 -5.205 1.952 -9.488 1.00 0.00 C ATOM 740 C LYS A 51 -3.794 2.533 -9.378 1.00 0.00 C ATOM 741 O LYS A 51 -2.913 2.216 -10.175 1.00 0.00 O ATOM 742 CB LYS A 51 -5.421 1.455 -10.932 1.00 0.00 C ATOM 743 CG LYS A 51 -6.745 0.690 -11.130 1.00 0.00 C ATOM 744 CD LYS A 51 -7.981 1.589 -11.149 1.00 0.00 C ATOM 745 CE LYS A 51 -9.195 0.937 -11.816 1.00 0.00 C ATOM 746 NZ LYS A 51 -10.294 1.892 -11.902 1.00 0.00 N ATOM 0 H LYS A 51 -6.707 2.478 -8.149 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.299 1.092 -8.825 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.400 2.310 -11.608 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.591 0.806 -11.212 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.696 0.135 -12.067 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -6.853 -0.043 -10.331 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.240 1.860 -10.126 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.741 2.514 -11.673 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.928 0.588 -12.813 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.507 0.062 -11.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.173 1.440 -11.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.086 2.716 -11.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.409 2.201 -12.888 1.00 0.00 H new ATOM 760 N LYS A 52 -3.609 3.368 -8.340 1.00 0.00 N ATOM 761 CA LYS A 52 -2.285 3.939 -8.141 1.00 0.00 C ATOM 762 C LYS A 52 -1.706 3.384 -6.827 1.00 0.00 C ATOM 763 O LYS A 52 -2.367 3.395 -5.793 1.00 0.00 O ATOM 764 CB LYS A 52 -2.347 5.477 -8.155 1.00 0.00 C ATOM 765 CG LYS A 52 -2.750 6.054 -9.534 1.00 0.00 C ATOM 766 CD LYS A 52 -1.559 6.414 -10.449 1.00 0.00 C ATOM 767 CE LYS A 52 -0.784 7.658 -9.976 1.00 0.00 C ATOM 768 NZ LYS A 52 -1.410 8.915 -10.378 1.00 0.00 N ATOM 0 H LYS A 52 -4.322 3.645 -7.665 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.622 3.655 -8.958 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.062 5.813 -7.404 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.374 5.877 -7.870 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.380 5.328 -10.048 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.355 6.947 -9.378 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.877 5.565 -10.497 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.926 6.586 -11.461 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.699 7.633 -8.890 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.229 7.620 -10.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.976 9.702 -9.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.272 9.061 -11.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.428 8.879 -10.168 1.00 0.00 H new ATOM 782 N TYR A 53 -0.459 2.880 -6.930 1.00 0.00 N ATOM 783 CA TYR A 53 0.235 2.249 -5.824 1.00 0.00 C ATOM 784 C TYR A 53 1.743 2.511 -5.889 1.00 0.00 C ATOM 785 O TYR A 53 2.286 3.073 -6.834 1.00 0.00 O ATOM 786 CB TYR A 53 -0.035 0.734 -5.865 1.00 0.00 C ATOM 787 CG TYR A 53 0.674 0.016 -6.989 1.00 0.00 C ATOM 788 CD1 TYR A 53 0.224 0.078 -8.302 1.00 0.00 C ATOM 789 CD2 TYR A 53 1.805 -0.740 -6.715 1.00 0.00 C ATOM 790 CE1 TYR A 53 0.868 -0.625 -9.312 1.00 0.00 C ATOM 791 CE2 TYR A 53 2.438 -1.462 -7.709 1.00 0.00 C ATOM 792 CZ TYR A 53 1.978 -1.409 -9.013 1.00 0.00 C ATOM 793 OH TYR A 53 2.647 -2.136 -9.976 1.00 0.00 O ATOM 0 H TYR A 53 0.084 2.907 -7.793 1.00 0.00 H new ATOM 0 HA TYR A 53 -0.136 2.673 -4.891 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.272 0.294 -4.916 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -1.108 0.569 -5.961 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.639 0.682 -8.541 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.197 -0.765 -5.709 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.508 -0.563 -10.328 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.296 -2.071 -7.467 1.00 0.00 H new ATOM 0 HH TYR A 53 3.395 -2.616 -9.563 1.00 0.00 H new ATOM 803 N GLY A 54 2.360 2.030 -4.802 1.00 0.00 N ATOM 804 CA GLY A 54 3.803 2.135 -4.590 1.00 0.00 C ATOM 805 C GLY A 54 4.362 0.792 -4.073 1.00 0.00 C ATOM 806 O GLY A 54 3.591 -0.130 -3.833 1.00 0.00 O ATOM 0 H GLY A 54 1.868 1.556 -4.045 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.297 2.408 -5.523 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.016 2.927 -3.872 1.00 0.00 H new ATOM 810 N PHE A 55 5.708 0.707 -3.906 1.00 0.00 N ATOM 811 CA PHE A 55 6.325 -0.533 -3.415 1.00 0.00 C ATOM 812 C PHE A 55 6.608 -0.354 -1.904 1.00 0.00 C ATOM 813 O PHE A 55 6.570 0.740 -1.360 1.00 0.00 O ATOM 814 CB PHE A 55 7.598 -0.959 -4.195 1.00 0.00 C ATOM 815 CG PHE A 55 7.320 -1.695 -5.494 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.294 -1.329 -6.367 1.00 0.00 C ATOM 817 CD2 PHE A 55 8.112 -2.789 -5.843 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.069 -2.035 -7.544 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.882 -3.499 -7.016 1.00 0.00 C ATOM 820 CZ PHE A 55 6.859 -3.123 -7.868 1.00 0.00 C ATOM 0 H PHE A 55 6.363 1.465 -4.100 1.00 0.00 H new ATOM 0 HA PHE A 55 5.627 -1.353 -3.582 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.189 -0.070 -4.414 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.206 -1.596 -3.553 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.665 -0.485 -6.125 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.918 -3.090 -5.190 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.273 -1.732 -8.208 1.00 0.00 H new ATOM 0 HE2 PHE A 55 8.504 -4.347 -7.263 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.679 -3.675 -8.779 1.00 0.00 H new ATOM 830 N CYS A 56 6.825 -1.517 -1.267 1.00 0.00 N ATOM 831 CA CYS A 56 6.998 -1.611 0.201 1.00 0.00 C ATOM 832 C CYS A 56 8.156 -2.609 0.454 1.00 0.00 C ATOM 833 O CYS A 56 8.543 -3.359 -0.435 1.00 0.00 O ATOM 834 CB CYS A 56 5.697 -2.193 0.820 1.00 0.00 C ATOM 835 SG CYS A 56 4.658 -1.110 1.841 1.00 0.00 S ATOM 0 H CYS A 56 6.886 -2.415 -1.747 1.00 0.00 H new ATOM 0 HA CYS A 56 7.209 -0.636 0.640 1.00 0.00 H new ATOM 0 HB2 CYS A 56 5.081 -2.568 0.003 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.976 -3.053 1.429 1.00 0.00 H new ATOM 840 N PRO A 57 8.683 -2.610 1.710 1.00 0.00 N ATOM 841 CA PRO A 57 9.749 -3.529 2.114 1.00 0.00 C ATOM 842 C PRO A 57 9.207 -4.908 2.551 1.00 0.00 C ATOM 843 O PRO A 57 8.271 -4.984 3.338 1.00 0.00 O ATOM 844 CB PRO A 57 10.363 -2.825 3.331 1.00 0.00 C ATOM 845 CG PRO A 57 9.195 -2.055 3.958 1.00 0.00 C ATOM 846 CD PRO A 57 8.287 -1.688 2.779 1.00 0.00 C ATOM 0 HA PRO A 57 10.442 -3.727 1.297 1.00 0.00 H new ATOM 0 HB2 PRO A 57 10.787 -3.543 4.033 1.00 0.00 H new ATOM 0 HB3 PRO A 57 11.169 -2.153 3.036 1.00 0.00 H new ATOM 0 HG2 PRO A 57 8.666 -2.666 4.689 1.00 0.00 H new ATOM 0 HG3 PRO A 57 9.544 -1.164 4.480 1.00 0.00 H new ATOM 0 HD2 PRO A 57 7.235 -1.807 3.036 1.00 0.00 H new ATOM 0 HD3 PRO A 57 8.426 -0.649 2.479 1.00 0.00 H new ATOM 854 N GLU A 58 9.846 -5.976 2.022 1.00 0.00 N ATOM 855 CA GLU A 58 9.482 -7.342 2.447 1.00 0.00 C ATOM 856 C GLU A 58 10.188 -7.650 3.782 1.00 0.00 C ATOM 857 O GLU A 58 9.601 -7.592 4.855 1.00 0.00 O ATOM 858 CB GLU A 58 9.745 -8.421 1.360 1.00 0.00 C ATOM 859 CG GLU A 58 9.226 -9.833 1.717 1.00 0.00 C ATOM 860 CD GLU A 58 7.691 -9.945 1.784 1.00 0.00 C ATOM 861 OE1 GLU A 58 7.031 -9.865 0.753 1.00 0.00 O ATOM 862 OE2 GLU A 58 7.140 -10.115 2.867 1.00 0.00 O ATOM 0 H GLU A 58 10.589 -5.922 1.326 1.00 0.00 H new ATOM 0 HA GLU A 58 8.403 -7.381 2.597 1.00 0.00 H new ATOM 0 HB2 GLU A 58 9.278 -8.101 0.429 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.818 -8.478 1.175 1.00 0.00 H new ATOM 0 HG2 GLU A 58 9.599 -10.542 0.978 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.643 -10.128 2.680 1.00 0.00 H new ATOM 869 N THR A 59 11.488 -7.964 3.650 1.00 0.00 N ATOM 870 CA THR A 59 12.321 -8.281 4.800 1.00 0.00 C ATOM 871 C THR A 59 12.358 -7.114 5.808 1.00 0.00 C ATOM 872 O THR A 59 12.505 -5.956 5.434 1.00 0.00 O ATOM 873 CB THR A 59 13.733 -8.578 4.269 1.00 0.00 C ATOM 874 OG1 THR A 59 13.573 -9.233 3.018 1.00 0.00 O ATOM 875 CG2 THR A 59 14.544 -9.433 5.259 1.00 0.00 C ATOM 0 H THR A 59 11.975 -8.002 2.755 1.00 0.00 H new ATOM 0 HA THR A 59 11.914 -9.141 5.331 1.00 0.00 H new ATOM 0 HB THR A 59 14.299 -7.654 4.147 1.00 0.00 H new ATOM 0 HG1 THR A 59 13.782 -8.608 2.293 1.00 0.00 H new ATOM 0 HG21 THR A 59 15.536 -9.622 4.849 1.00 0.00 H new ATOM 0 HG22 THR A 59 14.638 -8.902 6.206 1.00 0.00 H new ATOM 0 HG23 THR A 59 14.033 -10.381 5.424 1.00 0.00 H new ATOM 883 N ALA A 60 12.234 -7.509 7.086 1.00 0.00 N ATOM 884 CA ALA A 60 12.271 -6.591 8.209 1.00 0.00 C ATOM 885 C ALA A 60 12.582 -7.414 9.472 1.00 0.00 C ATOM 886 O ALA A 60 12.464 -8.641 9.417 1.00 0.00 O ATOM 887 CB ALA A 60 10.922 -5.873 8.351 1.00 0.00 C ATOM 888 OXT ALA A 60 12.942 -6.823 10.488 1.00 0.00 O ATOM 0 H ALA A 60 12.105 -8.483 7.358 1.00 0.00 H new ATOM 0 HA ALA A 60 13.036 -5.829 8.058 1.00 0.00 H new ATOM 0 HB1 ALA A 60 10.962 -5.187 9.197 1.00 0.00 H new ATOM 0 HB2 ALA A 60 10.710 -5.314 7.440 1.00 0.00 H new ATOM 0 HB3 ALA A 60 10.134 -6.608 8.517 1.00 0.00 H new TER 894 ALA A 60