USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 269 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 NoAdj-H: A 29 HIS HE2 : A 29 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl -161:sc= -1.49 (180deg=-2.28) USER MOD Single : A 11 LYS NZ :NH3+ -178:sc= 1.15 (180deg=1.14) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 180:sc= -0.07 (180deg=-0.07) USER MOD Single : A 21 LYS NZ :NH3+ -150:sc= 0.901 (180deg=0.462) USER MOD Single : A 22 ASN : amide:sc=-0.00527 X(o=-0.0053,f=-0.0053) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.815 K(o=0.81,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.572 -15.204 -3.918 1.00 0.00 N ATOM 2 CA GLY A 1 8.659 -16.331 -3.623 1.00 0.00 C ATOM 3 C GLY A 1 7.967 -16.145 -2.281 1.00 0.00 C ATOM 4 O GLY A 1 7.499 -15.047 -1.976 1.00 0.00 O ATOM 0 H1 GLY A 1 10.029 -15.359 -4.839 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.030 -14.317 -3.945 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.299 -15.143 -3.177 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.911 -16.412 -4.412 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.221 -17.265 -3.619 1.00 0.00 H new ATOM 10 N SER A 2 7.899 -17.210 -1.473 1.00 0.00 N ATOM 11 CA SER A 2 7.351 -17.217 -0.095 1.00 0.00 C ATOM 12 C SER A 2 5.900 -16.710 0.046 1.00 0.00 C ATOM 13 O SER A 2 5.513 -16.184 1.094 1.00 0.00 O ATOM 14 CB SER A 2 8.315 -16.524 0.885 1.00 0.00 C ATOM 15 OG SER A 2 9.621 -17.080 0.785 1.00 0.00 O ATOM 0 H SER A 2 8.234 -18.128 -1.764 1.00 0.00 H new ATOM 0 HA SER A 2 7.276 -18.270 0.176 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.352 -15.456 0.672 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.945 -16.633 1.905 1.00 0.00 H new ATOM 0 HG SER A 2 10.219 -16.625 1.414 1.00 0.00 H new ATOM 21 N SER A 3 5.084 -16.859 -1.005 1.00 0.00 N ATOM 22 CA SER A 3 3.668 -16.456 -1.050 1.00 0.00 C ATOM 23 C SER A 3 2.858 -17.337 -2.016 1.00 0.00 C ATOM 24 O SER A 3 3.406 -17.889 -2.977 1.00 0.00 O ATOM 25 CB SER A 3 3.564 -14.980 -1.460 1.00 0.00 C ATOM 26 OG SER A 3 2.235 -14.513 -1.295 1.00 0.00 O ATOM 0 H SER A 3 5.400 -17.278 -1.880 1.00 0.00 H new ATOM 0 HA SER A 3 3.245 -16.588 -0.054 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.245 -14.380 -0.856 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.871 -14.862 -2.499 1.00 0.00 H new ATOM 0 HG SER A 3 2.184 -13.570 -1.559 1.00 0.00 H new ATOM 32 N GLY A 4 1.555 -17.478 -1.763 1.00 0.00 N ATOM 33 CA GLY A 4 0.621 -18.286 -2.558 1.00 0.00 C ATOM 34 C GLY A 4 -0.755 -18.445 -1.895 1.00 0.00 C ATOM 35 O GLY A 4 -0.986 -17.940 -0.794 1.00 0.00 O ATOM 0 H GLY A 4 1.103 -17.018 -0.973 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.494 -17.825 -3.538 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.054 -19.273 -2.724 1.00 0.00 H new ATOM 39 N SER A 5 -1.664 -19.157 -2.571 1.00 0.00 N ATOM 40 CA SER A 5 -3.012 -19.517 -2.080 1.00 0.00 C ATOM 41 C SER A 5 -3.848 -18.329 -1.559 1.00 0.00 C ATOM 42 O SER A 5 -4.552 -18.435 -0.551 1.00 0.00 O ATOM 43 CB SER A 5 -2.932 -20.674 -1.067 1.00 0.00 C ATOM 44 OG SER A 5 -2.265 -21.794 -1.635 1.00 0.00 O ATOM 0 H SER A 5 -1.481 -19.514 -3.509 1.00 0.00 H new ATOM 0 HA SER A 5 -3.567 -19.861 -2.953 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.403 -20.345 -0.172 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.936 -20.962 -0.756 1.00 0.00 H new ATOM 0 HG SER A 5 -2.222 -22.518 -0.976 1.00 0.00 H new ATOM 50 N SER A 6 -3.755 -17.179 -2.238 1.00 0.00 N ATOM 51 CA SER A 6 -4.411 -15.914 -1.869 1.00 0.00 C ATOM 52 C SER A 6 -4.957 -15.159 -3.095 1.00 0.00 C ATOM 53 O SER A 6 -4.626 -15.482 -4.240 1.00 0.00 O ATOM 54 CB SER A 6 -3.426 -15.045 -1.074 1.00 0.00 C ATOM 55 OG SER A 6 -4.108 -13.986 -0.421 1.00 0.00 O ATOM 0 H SER A 6 -3.201 -17.099 -3.091 1.00 0.00 H new ATOM 0 HA SER A 6 -5.274 -16.146 -1.245 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.905 -15.657 -0.338 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.669 -14.638 -1.744 1.00 0.00 H new ATOM 0 HG SER A 6 -3.465 -13.444 0.082 1.00 0.00 H new ATOM 61 N GLY A 7 -5.819 -14.164 -2.858 1.00 0.00 N ATOM 62 CA GLY A 7 -6.481 -13.353 -3.888 1.00 0.00 C ATOM 63 C GLY A 7 -5.575 -12.325 -4.586 1.00 0.00 C ATOM 64 O GLY A 7 -4.391 -12.176 -4.268 1.00 0.00 O ATOM 0 H GLY A 7 -6.085 -13.891 -1.912 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.897 -14.020 -4.643 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.319 -12.826 -3.432 1.00 0.00 H new ATOM 68 N ARG A 8 -6.158 -11.578 -5.534 1.00 0.00 N ATOM 69 CA ARG A 8 -5.495 -10.570 -6.394 1.00 0.00 C ATOM 70 C ARG A 8 -5.207 -9.223 -5.695 1.00 0.00 C ATOM 71 O ARG A 8 -5.483 -8.150 -6.237 1.00 0.00 O ATOM 72 CB ARG A 8 -6.246 -10.449 -7.738 1.00 0.00 C ATOM 73 CG ARG A 8 -7.712 -9.996 -7.627 1.00 0.00 C ATOM 74 CD ARG A 8 -8.329 -9.853 -9.022 1.00 0.00 C ATOM 75 NE ARG A 8 -9.738 -9.419 -8.949 1.00 0.00 N ATOM 76 CZ ARG A 8 -10.544 -9.183 -9.970 1.00 0.00 C ATOM 77 NH1 ARG A 8 -10.155 -9.317 -11.208 1.00 0.00 N ATOM 78 NH2 ARG A 8 -11.772 -8.802 -9.765 1.00 0.00 N ATOM 0 H ARG A 8 -7.154 -11.659 -5.737 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.491 -10.933 -6.613 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.711 -9.743 -8.373 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.218 -11.416 -8.241 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.280 -10.719 -7.042 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.767 -9.045 -7.098 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.755 -9.131 -9.603 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.268 -10.806 -9.547 1.00 0.00 H new ATOM 0 HE ARG A 8 -10.129 -9.288 -8.016 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.201 -9.613 -11.414 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.805 -9.126 -11.970 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -12.117 -8.684 -8.812 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -12.389 -8.621 -10.557 1.00 0.00 H new ATOM 92 N ALA A 9 -4.671 -9.277 -4.476 1.00 0.00 N ATOM 93 CA ALA A 9 -4.326 -8.108 -3.663 1.00 0.00 C ATOM 94 C ALA A 9 -3.220 -7.234 -4.290 1.00 0.00 C ATOM 95 O ALA A 9 -2.388 -7.693 -5.078 1.00 0.00 O ATOM 96 CB ALA A 9 -3.943 -8.579 -2.255 1.00 0.00 C ATOM 0 H ALA A 9 -4.458 -10.160 -4.012 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.203 -7.462 -3.611 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.684 -7.717 -1.641 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.785 -9.105 -1.806 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.087 -9.251 -2.316 1.00 0.00 H new ATOM 102 N MET A 10 -3.212 -5.960 -3.904 1.00 0.00 N ATOM 103 CA MET A 10 -2.258 -4.939 -4.342 1.00 0.00 C ATOM 104 C MET A 10 -0.921 -5.129 -3.607 1.00 0.00 C ATOM 105 O MET A 10 -0.937 -5.298 -2.385 1.00 0.00 O ATOM 106 CB MET A 10 -2.902 -3.575 -4.029 1.00 0.00 C ATOM 107 CG MET A 10 -2.373 -2.381 -4.822 1.00 0.00 C ATOM 108 SD MET A 10 -0.641 -1.879 -4.611 1.00 0.00 S ATOM 109 CE MET A 10 -0.421 -1.918 -2.808 1.00 0.00 C ATOM 0 H MET A 10 -3.901 -5.593 -3.248 1.00 0.00 H new ATOM 0 HA MET A 10 -2.041 -5.009 -5.408 1.00 0.00 H new ATOM 0 HB2 MET A 10 -3.975 -3.654 -4.204 1.00 0.00 H new ATOM 0 HB3 MET A 10 -2.767 -3.368 -2.967 1.00 0.00 H new ATOM 0 HG2 MET A 10 -2.527 -2.595 -5.880 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.997 -1.521 -4.577 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.452 -1.325 -2.535 1.00 0.00 H new ATOM 0 HE2 MET A 10 -1.306 -1.505 -2.324 1.00 0.00 H new ATOM 0 HE3 MET A 10 -0.277 -2.948 -2.481 1.00 0.00 H new ATOM 119 N LYS A 11 0.224 -5.044 -4.302 1.00 0.00 N ATOM 120 CA LYS A 11 1.575 -5.030 -3.695 1.00 0.00 C ATOM 121 C LYS A 11 2.236 -3.650 -3.799 1.00 0.00 C ATOM 122 O LYS A 11 2.291 -3.075 -4.888 1.00 0.00 O ATOM 123 CB LYS A 11 2.470 -6.101 -4.345 1.00 0.00 C ATOM 124 CG LYS A 11 3.710 -6.354 -3.475 1.00 0.00 C ATOM 125 CD LYS A 11 4.707 -7.320 -4.119 1.00 0.00 C ATOM 126 CE LYS A 11 5.830 -7.549 -3.102 1.00 0.00 C ATOM 127 NZ LYS A 11 6.890 -8.460 -3.597 1.00 0.00 N ATOM 0 H LYS A 11 0.243 -4.982 -5.320 1.00 0.00 H new ATOM 0 HA LYS A 11 1.457 -5.259 -2.636 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.909 -7.027 -4.470 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.775 -5.776 -5.340 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.208 -5.405 -3.278 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.395 -6.755 -2.512 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.221 -8.261 -4.375 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.104 -6.904 -5.045 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.277 -6.589 -2.842 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.404 -7.961 -2.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.602 -8.601 -2.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.469 -9.376 -3.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.343 -8.042 -4.435 1.00 0.00 H new ATOM 141 N CYS A 12 2.786 -3.153 -2.686 1.00 0.00 N ATOM 142 CA CYS A 12 3.489 -1.871 -2.609 1.00 0.00 C ATOM 143 C CYS A 12 4.634 -1.773 -3.649 1.00 0.00 C ATOM 144 O CYS A 12 5.375 -2.743 -3.852 1.00 0.00 O ATOM 145 CB CYS A 12 4.005 -1.746 -1.171 1.00 0.00 C ATOM 146 SG CYS A 12 5.087 -0.293 -0.931 1.00 0.00 S ATOM 0 H CYS A 12 2.753 -3.644 -1.793 1.00 0.00 H new ATOM 0 HA CYS A 12 2.818 -1.047 -2.851 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.157 -1.678 -0.490 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.554 -2.650 -0.907 1.00 0.00 H new ATOM 151 N PRO A 13 4.805 -0.612 -4.316 1.00 0.00 N ATOM 152 CA PRO A 13 5.850 -0.419 -5.319 1.00 0.00 C ATOM 153 C PRO A 13 7.275 -0.311 -4.734 1.00 0.00 C ATOM 154 O PRO A 13 8.235 -0.224 -5.507 1.00 0.00 O ATOM 155 CB PRO A 13 5.418 0.812 -6.128 1.00 0.00 C ATOM 156 CG PRO A 13 4.484 1.587 -5.199 1.00 0.00 C ATOM 157 CD PRO A 13 3.907 0.531 -4.268 1.00 0.00 C ATOM 0 HA PRO A 13 5.938 -1.298 -5.958 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.278 1.416 -6.417 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.909 0.522 -7.047 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.024 2.353 -4.643 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.698 2.094 -5.759 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.826 0.916 -3.251 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.903 0.246 -4.582 1.00 0.00 H new ATOM 165 N TYR A 14 7.437 -0.342 -3.403 1.00 0.00 N ATOM 166 CA TYR A 14 8.737 -0.234 -2.713 1.00 0.00 C ATOM 167 C TYR A 14 9.051 -1.392 -1.746 1.00 0.00 C ATOM 168 O TYR A 14 10.233 -1.680 -1.533 1.00 0.00 O ATOM 169 CB TYR A 14 8.792 1.093 -1.944 1.00 0.00 C ATOM 170 CG TYR A 14 8.788 2.337 -2.810 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.569 2.844 -3.296 1.00 0.00 C ATOM 172 CD2 TYR A 14 9.999 2.985 -3.123 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.566 3.973 -4.138 1.00 0.00 C ATOM 174 CE2 TYR A 14 9.994 4.137 -3.935 1.00 0.00 C ATOM 175 CZ TYR A 14 8.775 4.625 -4.457 1.00 0.00 C ATOM 176 OH TYR A 14 8.761 5.711 -5.277 1.00 0.00 O ATOM 0 H TYR A 14 6.652 -0.445 -2.760 1.00 0.00 H new ATOM 0 HA TYR A 14 9.495 -0.281 -3.495 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.940 1.138 -1.266 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.691 1.101 -1.327 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.638 2.369 -3.024 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.932 2.599 -2.740 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.634 4.341 -4.541 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.920 4.646 -4.158 1.00 0.00 H new ATOM 0 HH TYR A 14 9.675 6.043 -5.396 1.00 0.00 H new ATOM 186 N CYS A 15 8.039 -2.047 -1.160 1.00 0.00 N ATOM 187 CA CYS A 15 8.220 -3.134 -0.182 1.00 0.00 C ATOM 188 C CYS A 15 7.258 -4.329 -0.377 1.00 0.00 C ATOM 189 O CYS A 15 6.460 -4.378 -1.314 1.00 0.00 O ATOM 190 CB CYS A 15 8.203 -2.546 1.244 1.00 0.00 C ATOM 191 SG CYS A 15 6.537 -2.079 1.784 1.00 0.00 S ATOM 0 H CYS A 15 7.060 -1.836 -1.353 1.00 0.00 H new ATOM 0 HA CYS A 15 9.198 -3.582 -0.356 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.615 -3.277 1.940 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.852 -1.671 1.280 1.00 0.00 H new ATOM 196 N ASP A 16 7.376 -5.336 0.493 1.00 0.00 N ATOM 197 CA ASP A 16 6.630 -6.600 0.417 1.00 0.00 C ATOM 198 C ASP A 16 5.258 -6.575 1.127 1.00 0.00 C ATOM 199 O ASP A 16 4.603 -7.615 1.238 1.00 0.00 O ATOM 200 CB ASP A 16 7.528 -7.760 0.880 1.00 0.00 C ATOM 201 CG ASP A 16 8.686 -8.014 -0.100 1.00 0.00 C ATOM 202 OD1 ASP A 16 8.416 -8.441 -1.251 1.00 0.00 O ATOM 203 OD2 ASP A 16 9.864 -7.802 0.277 1.00 0.00 O ATOM 0 H ASP A 16 8.009 -5.296 1.292 1.00 0.00 H new ATOM 0 HA ASP A 16 6.368 -6.757 -0.629 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.931 -7.536 1.868 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.930 -8.666 0.978 1.00 0.00 H new ATOM 208 N PHE A 17 4.793 -5.412 1.595 1.00 0.00 N ATOM 209 CA PHE A 17 3.465 -5.259 2.207 1.00 0.00 C ATOM 210 C PHE A 17 2.330 -5.193 1.165 1.00 0.00 C ATOM 211 O PHE A 17 2.455 -4.566 0.106 1.00 0.00 O ATOM 212 CB PHE A 17 3.436 -4.051 3.154 1.00 0.00 C ATOM 213 CG PHE A 17 4.101 -4.305 4.498 1.00 0.00 C ATOM 214 CD1 PHE A 17 5.502 -4.237 4.630 1.00 0.00 C ATOM 215 CD2 PHE A 17 3.313 -4.629 5.620 1.00 0.00 C ATOM 216 CE1 PHE A 17 6.109 -4.485 5.874 1.00 0.00 C ATOM 217 CE2 PHE A 17 3.921 -4.877 6.865 1.00 0.00 C ATOM 218 CZ PHE A 17 5.319 -4.804 6.993 1.00 0.00 C ATOM 0 H PHE A 17 5.329 -4.545 1.561 1.00 0.00 H new ATOM 0 HA PHE A 17 3.281 -6.158 2.796 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.930 -3.209 2.669 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.400 -3.758 3.322 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.112 -3.994 3.773 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.239 -4.687 5.525 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.183 -4.430 5.970 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.313 -5.124 7.723 1.00 0.00 H new ATOM 0 HZ PHE A 17 5.785 -4.992 7.949 1.00 0.00 H new ATOM 228 N TYR A 18 1.200 -5.824 1.503 1.00 0.00 N ATOM 229 CA TYR A 18 -0.016 -5.889 0.685 1.00 0.00 C ATOM 230 C TYR A 18 -1.162 -5.003 1.195 1.00 0.00 C ATOM 231 O TYR A 18 -1.285 -4.744 2.395 1.00 0.00 O ATOM 232 CB TYR A 18 -0.484 -7.347 0.564 1.00 0.00 C ATOM 233 CG TYR A 18 0.432 -8.168 -0.311 1.00 0.00 C ATOM 234 CD1 TYR A 18 1.571 -8.784 0.236 1.00 0.00 C ATOM 235 CD2 TYR A 18 0.189 -8.234 -1.693 1.00 0.00 C ATOM 236 CE1 TYR A 18 2.476 -9.455 -0.603 1.00 0.00 C ATOM 237 CE2 TYR A 18 1.096 -8.891 -2.537 1.00 0.00 C ATOM 238 CZ TYR A 18 2.242 -9.516 -1.994 1.00 0.00 C ATOM 239 OH TYR A 18 3.117 -10.165 -2.811 1.00 0.00 O ATOM 0 H TYR A 18 1.104 -6.322 2.388 1.00 0.00 H new ATOM 0 HA TYR A 18 0.252 -5.493 -0.294 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.533 -7.795 1.557 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.493 -7.370 0.153 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.750 -8.741 1.300 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.698 -7.778 -2.106 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.353 -9.925 -0.183 1.00 0.00 H new ATOM 0 HE2 TYR A 18 0.919 -8.920 -3.602 1.00 0.00 H new ATOM 0 HH TYR A 18 2.802 -10.110 -3.737 1.00 0.00 H new ATOM 249 N PHE A 19 -2.033 -4.599 0.267 1.00 0.00 N ATOM 250 CA PHE A 19 -3.282 -3.872 0.523 1.00 0.00 C ATOM 251 C PHE A 19 -4.458 -4.549 -0.203 1.00 0.00 C ATOM 252 O PHE A 19 -4.336 -4.971 -1.355 1.00 0.00 O ATOM 253 CB PHE A 19 -3.143 -2.399 0.093 1.00 0.00 C ATOM 254 CG PHE A 19 -2.239 -1.536 0.960 1.00 0.00 C ATOM 255 CD1 PHE A 19 -0.836 -1.658 0.885 1.00 0.00 C ATOM 256 CD2 PHE A 19 -2.803 -0.576 1.826 1.00 0.00 C ATOM 257 CE1 PHE A 19 -0.009 -0.847 1.683 1.00 0.00 C ATOM 258 CE2 PHE A 19 -1.976 0.241 2.616 1.00 0.00 C ATOM 259 CZ PHE A 19 -0.579 0.100 2.551 1.00 0.00 C ATOM 0 H PHE A 19 -1.882 -4.776 -0.726 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.487 -3.896 1.593 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.766 -2.373 -0.929 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.136 -1.950 0.078 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.394 -2.378 0.212 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.876 -0.468 1.882 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.065 -0.952 1.629 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.414 0.977 3.273 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.056 0.719 3.168 1.00 0.00 H new ATOM 269 N MET A 20 -5.619 -4.618 0.458 1.00 0.00 N ATOM 270 CA MET A 20 -6.878 -5.154 -0.095 1.00 0.00 C ATOM 271 C MET A 20 -7.857 -4.065 -0.587 1.00 0.00 C ATOM 272 O MET A 20 -8.944 -4.382 -1.075 1.00 0.00 O ATOM 273 CB MET A 20 -7.523 -6.146 0.899 1.00 0.00 C ATOM 274 CG MET A 20 -7.618 -5.687 2.365 1.00 0.00 C ATOM 275 SD MET A 20 -8.424 -4.097 2.714 1.00 0.00 S ATOM 276 CE MET A 20 -10.152 -4.464 2.289 1.00 0.00 C ATOM 0 H MET A 20 -5.716 -4.294 1.420 1.00 0.00 H new ATOM 0 HA MET A 20 -6.622 -5.705 -1.000 1.00 0.00 H new ATOM 0 HB2 MET A 20 -8.529 -6.375 0.548 1.00 0.00 H new ATOM 0 HB3 MET A 20 -6.955 -7.076 0.869 1.00 0.00 H new ATOM 0 HG2 MET A 20 -8.149 -6.459 2.922 1.00 0.00 H new ATOM 0 HG3 MET A 20 -6.606 -5.643 2.767 1.00 0.00 H new ATOM 0 HE1 MET A 20 -10.764 -3.577 2.455 1.00 0.00 H new ATOM 0 HE2 MET A 20 -10.215 -4.758 1.241 1.00 0.00 H new ATOM 0 HE3 MET A 20 -10.516 -5.278 2.916 1.00 0.00 H new ATOM 286 N LYS A 21 -7.477 -2.784 -0.468 1.00 0.00 N ATOM 287 CA LYS A 21 -8.318 -1.605 -0.739 1.00 0.00 C ATOM 288 C LYS A 21 -7.493 -0.446 -1.314 1.00 0.00 C ATOM 289 O LYS A 21 -6.364 -0.215 -0.881 1.00 0.00 O ATOM 290 CB LYS A 21 -8.997 -1.211 0.590 1.00 0.00 C ATOM 291 CG LYS A 21 -9.998 -0.052 0.534 1.00 0.00 C ATOM 292 CD LYS A 21 -11.238 -0.374 -0.317 1.00 0.00 C ATOM 293 CE LYS A 21 -12.287 0.735 -0.187 1.00 0.00 C ATOM 294 NZ LYS A 21 -11.944 1.941 -0.989 1.00 0.00 N ATOM 0 H LYS A 21 -6.536 -2.529 -0.168 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.069 -1.841 -1.492 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.513 -2.088 0.982 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.218 -0.953 1.307 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.314 0.198 1.547 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.503 0.830 0.127 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.949 -0.487 -1.362 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.666 -1.325 0.000 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.256 0.353 -0.508 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.386 1.016 0.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.331 2.788 -0.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.910 2.028 -1.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.351 1.852 -1.942 1.00 0.00 H new ATOM 308 N ASN A 22 -8.077 0.299 -2.255 1.00 0.00 N ATOM 309 CA ASN A 22 -7.537 1.565 -2.767 1.00 0.00 C ATOM 310 C ASN A 22 -8.098 2.774 -1.988 1.00 0.00 C ATOM 311 O ASN A 22 -9.237 2.745 -1.510 1.00 0.00 O ATOM 312 CB ASN A 22 -7.766 1.663 -4.289 1.00 0.00 C ATOM 313 CG ASN A 22 -9.233 1.756 -4.682 1.00 0.00 C ATOM 314 OD1 ASN A 22 -9.833 2.823 -4.702 1.00 0.00 O ATOM 315 ND2 ASN A 22 -9.870 0.646 -4.988 1.00 0.00 N ATOM 0 H ASN A 22 -8.959 0.035 -2.694 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.460 1.584 -2.603 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.240 2.538 -4.671 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.324 0.791 -4.771 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -10.858 0.678 -5.240 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -9.376 -0.246 -4.973 1.00 0.00 H new ATOM 322 N GLY A 23 -7.298 3.834 -1.851 1.00 0.00 N ATOM 323 CA GLY A 23 -7.632 5.030 -1.070 1.00 0.00 C ATOM 324 C GLY A 23 -6.400 5.877 -0.742 1.00 0.00 C ATOM 325 O GLY A 23 -5.366 5.777 -1.408 1.00 0.00 O ATOM 0 H GLY A 23 -6.379 3.887 -2.290 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.348 5.635 -1.626 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.120 4.730 -0.143 1.00 0.00 H new ATOM 329 N SER A 24 -6.491 6.710 0.297 1.00 0.00 N ATOM 330 CA SER A 24 -5.372 7.542 0.770 1.00 0.00 C ATOM 331 C SER A 24 -4.312 6.752 1.552 1.00 0.00 C ATOM 332 O SER A 24 -3.148 7.142 1.558 1.00 0.00 O ATOM 333 CB SER A 24 -5.905 8.700 1.620 1.00 0.00 C ATOM 334 OG SER A 24 -6.593 8.211 2.763 1.00 0.00 O ATOM 0 H SER A 24 -7.346 6.830 0.840 1.00 0.00 H new ATOM 0 HA SER A 24 -4.872 7.929 -0.118 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.079 9.338 1.933 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.576 9.317 1.022 1.00 0.00 H new ATOM 0 HG SER A 24 -6.924 8.966 3.293 1.00 0.00 H new ATOM 340 N ASP A 25 -4.670 5.626 2.174 1.00 0.00 N ATOM 341 CA ASP A 25 -3.776 4.868 3.064 1.00 0.00 C ATOM 342 C ASP A 25 -2.554 4.289 2.332 1.00 0.00 C ATOM 343 O ASP A 25 -1.428 4.391 2.825 1.00 0.00 O ATOM 344 CB ASP A 25 -4.569 3.763 3.777 1.00 0.00 C ATOM 345 CG ASP A 25 -5.717 4.323 4.634 1.00 0.00 C ATOM 346 OD1 ASP A 25 -5.457 5.206 5.488 1.00 0.00 O ATOM 347 OD2 ASP A 25 -6.878 3.889 4.451 1.00 0.00 O ATOM 0 H ASP A 25 -5.595 5.208 2.076 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.381 5.565 3.803 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.975 3.075 3.035 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.894 3.187 4.410 1.00 0.00 H new ATOM 352 N LEU A 26 -2.752 3.763 1.115 1.00 0.00 N ATOM 353 CA LEU A 26 -1.657 3.334 0.241 1.00 0.00 C ATOM 354 C LEU A 26 -0.811 4.527 -0.235 1.00 0.00 C ATOM 355 O LEU A 26 0.411 4.427 -0.308 1.00 0.00 O ATOM 356 CB LEU A 26 -2.243 2.543 -0.946 1.00 0.00 C ATOM 357 CG LEU A 26 -1.193 2.120 -1.993 1.00 0.00 C ATOM 358 CD1 LEU A 26 -0.101 1.226 -1.407 1.00 0.00 C ATOM 359 CD2 LEU A 26 -1.875 1.374 -3.139 1.00 0.00 C ATOM 0 H LEU A 26 -3.678 3.624 0.711 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.984 2.687 0.804 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.742 1.652 -0.565 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.005 3.151 -1.434 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.721 3.035 -2.351 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.610 0.960 -2.189 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.418 1.760 -0.611 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.551 0.320 -1.002 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.128 1.078 -3.876 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.373 0.486 -2.750 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.611 2.025 -3.610 1.00 0.00 H new ATOM 371 N GLN A 27 -1.439 5.668 -0.528 1.00 0.00 N ATOM 372 CA GLN A 27 -0.729 6.863 -0.992 1.00 0.00 C ATOM 373 C GLN A 27 0.202 7.417 0.098 1.00 0.00 C ATOM 374 O GLN A 27 1.372 7.665 -0.188 1.00 0.00 O ATOM 375 CB GLN A 27 -1.723 7.917 -1.497 1.00 0.00 C ATOM 376 CG GLN A 27 -2.421 7.449 -2.782 1.00 0.00 C ATOM 377 CD GLN A 27 -3.489 8.434 -3.246 1.00 0.00 C ATOM 378 OE1 GLN A 27 -3.216 9.456 -3.864 1.00 0.00 O ATOM 379 NE2 GLN A 27 -4.747 8.170 -2.961 1.00 0.00 N ATOM 0 H GLN A 27 -2.449 5.790 -0.451 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.094 6.583 -1.832 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.468 8.117 -0.727 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.199 8.854 -1.685 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.680 7.321 -3.571 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.877 6.474 -2.612 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.986 7.322 -2.447 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.482 8.813 -3.254 1.00 0.00 H new ATOM 388 N ARG A 28 -0.251 7.491 1.359 1.00 0.00 N ATOM 389 CA ARG A 28 0.612 7.835 2.513 1.00 0.00 C ATOM 390 C ARG A 28 1.742 6.828 2.707 1.00 0.00 C ATOM 391 O ARG A 28 2.888 7.225 2.908 1.00 0.00 O ATOM 392 CB ARG A 28 -0.195 7.951 3.817 1.00 0.00 C ATOM 393 CG ARG A 28 -1.275 9.038 3.754 1.00 0.00 C ATOM 394 CD ARG A 28 -1.790 9.471 5.137 1.00 0.00 C ATOM 395 NE ARG A 28 -2.150 8.330 6.005 1.00 0.00 N ATOM 396 CZ ARG A 28 -3.212 7.549 5.919 1.00 0.00 C ATOM 397 NH1 ARG A 28 -4.172 7.732 5.063 1.00 0.00 N ATOM 398 NH2 ARG A 28 -3.346 6.518 6.694 1.00 0.00 N ATOM 0 H ARG A 28 -1.223 7.315 1.613 1.00 0.00 H new ATOM 0 HA ARG A 28 1.048 8.806 2.280 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.664 6.992 4.035 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.485 8.168 4.641 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.873 9.909 3.236 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.113 8.672 3.161 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.025 10.069 5.632 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.662 10.112 5.009 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.500 8.120 6.762 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.130 8.514 4.409 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.968 7.094 5.045 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.625 6.300 7.382 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.172 5.925 6.615 1.00 0.00 H new ATOM 412 N HIS A 29 1.437 5.535 2.597 1.00 0.00 N ATOM 413 CA HIS A 29 2.432 4.459 2.700 1.00 0.00 C ATOM 414 C HIS A 29 3.529 4.568 1.620 1.00 0.00 C ATOM 415 O HIS A 29 4.705 4.336 1.901 1.00 0.00 O ATOM 416 CB HIS A 29 1.715 3.100 2.649 1.00 0.00 C ATOM 417 CG HIS A 29 2.652 1.922 2.729 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.091 1.302 3.875 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.246 1.286 1.674 1.00 0.00 C ATOM 420 CE1 HIS A 29 3.938 0.320 3.530 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.101 0.285 2.185 1.00 0.00 N ATOM 0 H HIS A 29 0.488 5.199 2.433 1.00 0.00 H new ATOM 0 HA HIS A 29 2.947 4.555 3.656 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.002 3.043 3.471 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.141 3.035 1.725 1.00 0.00 H new ATOM 0 HD1 HIS A 29 2.819 1.547 4.827 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.088 1.511 0.629 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.422 -0.349 4.226 1.00 0.00 H new ATOM 429 N ILE A 30 3.175 4.971 0.398 1.00 0.00 N ATOM 430 CA ILE A 30 4.126 5.201 -0.701 1.00 0.00 C ATOM 431 C ILE A 30 4.918 6.495 -0.505 1.00 0.00 C ATOM 432 O ILE A 30 6.148 6.481 -0.572 1.00 0.00 O ATOM 433 CB ILE A 30 3.375 5.184 -2.046 1.00 0.00 C ATOM 434 CG1 ILE A 30 2.961 3.737 -2.378 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.252 5.774 -3.161 1.00 0.00 C ATOM 436 CD1 ILE A 30 1.963 3.676 -3.538 1.00 0.00 C ATOM 0 H ILE A 30 2.206 5.151 0.136 1.00 0.00 H new ATOM 0 HA ILE A 30 4.859 4.394 -0.703 1.00 0.00 H new ATOM 0 HB ILE A 30 2.480 5.801 -1.969 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.847 3.156 -2.632 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.519 3.275 -1.495 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.705 5.754 -4.103 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.511 6.804 -2.914 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.163 5.184 -3.258 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.699 2.637 -3.737 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.065 4.234 -3.275 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.414 4.113 -4.429 1.00 0.00 H new ATOM 448 N TRP A 31 4.236 7.603 -0.216 1.00 0.00 N ATOM 449 CA TRP A 31 4.872 8.893 0.092 1.00 0.00 C ATOM 450 C TRP A 31 5.901 8.782 1.230 1.00 0.00 C ATOM 451 O TRP A 31 6.922 9.472 1.216 1.00 0.00 O ATOM 452 CB TRP A 31 3.779 9.918 0.428 1.00 0.00 C ATOM 453 CG TRP A 31 2.937 10.365 -0.729 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.357 10.454 -2.011 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.536 10.795 -0.742 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.320 10.855 -2.817 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.169 11.083 -2.093 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.538 10.972 0.242 1.00 0.00 C ATOM 459 CZ2 TRP A 31 -0.121 11.508 -2.449 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.760 11.396 -0.104 1.00 0.00 C ATOM 461 CH2 TRP A 31 -1.093 11.662 -1.444 1.00 0.00 C ATOM 0 H TRP A 31 3.217 7.635 -0.188 1.00 0.00 H new ATOM 0 HA TRP A 31 5.428 9.223 -0.785 1.00 0.00 H new ATOM 0 HB2 TRP A 31 3.125 9.490 1.187 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.251 10.795 0.872 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.360 10.241 -2.351 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.392 10.970 -3.828 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.774 10.779 1.278 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.364 11.714 -3.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.506 11.518 0.667 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.092 11.983 -1.701 1.00 0.00 H new ATOM 472 N ALA A 32 5.693 7.852 2.166 1.00 0.00 N ATOM 473 CA ALA A 32 6.631 7.545 3.247 1.00 0.00 C ATOM 474 C ALA A 32 7.925 6.863 2.752 1.00 0.00 C ATOM 475 O ALA A 32 9.010 7.196 3.234 1.00 0.00 O ATOM 476 CB ALA A 32 5.906 6.680 4.281 1.00 0.00 C ATOM 0 H ALA A 32 4.849 7.280 2.193 1.00 0.00 H new ATOM 0 HA ALA A 32 6.956 8.482 3.698 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.588 6.439 5.097 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.048 7.225 4.674 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.565 5.758 3.809 1.00 0.00 H new ATOM 482 N HIS A 33 7.847 5.969 1.757 1.00 0.00 N ATOM 483 CA HIS A 33 9.029 5.404 1.085 1.00 0.00 C ATOM 484 C HIS A 33 9.783 6.460 0.255 1.00 0.00 C ATOM 485 O HIS A 33 11.011 6.429 0.179 1.00 0.00 O ATOM 486 CB HIS A 33 8.627 4.226 0.188 1.00 0.00 C ATOM 487 CG HIS A 33 8.119 3.012 0.923 1.00 0.00 C ATOM 488 ND1 HIS A 33 8.851 2.202 1.762 1.00 0.00 N ATOM 489 CD2 HIS A 33 6.898 2.418 0.758 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.097 1.144 2.094 1.00 0.00 C ATOM 491 NE2 HIS A 33 6.889 1.208 1.483 1.00 0.00 N ATOM 0 H HIS A 33 6.962 5.616 1.394 1.00 0.00 H new ATOM 0 HA HIS A 33 9.702 5.051 1.866 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.855 4.563 -0.504 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.489 3.935 -0.412 1.00 0.00 H new ATOM 0 HD1 HIS A 33 9.805 2.377 2.077 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.079 2.809 0.172 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.409 0.350 2.757 1.00 0.00 H new ATOM 499 N GLU A 34 9.067 7.441 -0.306 1.00 0.00 N ATOM 500 CA GLU A 34 9.650 8.638 -0.940 1.00 0.00 C ATOM 501 C GLU A 34 10.203 9.673 0.073 1.00 0.00 C ATOM 502 O GLU A 34 10.726 10.716 -0.325 1.00 0.00 O ATOM 503 CB GLU A 34 8.633 9.283 -1.898 1.00 0.00 C ATOM 504 CG GLU A 34 8.264 8.367 -3.072 1.00 0.00 C ATOM 505 CD GLU A 34 7.425 9.131 -4.114 1.00 0.00 C ATOM 506 OE1 GLU A 34 6.186 9.232 -3.950 1.00 0.00 O ATOM 507 OE2 GLU A 34 8.003 9.655 -5.100 1.00 0.00 O ATOM 0 H GLU A 34 8.047 7.429 -0.335 1.00 0.00 H new ATOM 0 HA GLU A 34 10.515 8.298 -1.510 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.730 9.539 -1.344 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.045 10.215 -2.285 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.171 7.982 -3.539 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.704 7.506 -2.706 1.00 0.00 H new ATOM 514 N GLY A 35 10.122 9.396 1.383 1.00 0.00 N ATOM 515 CA GLY A 35 10.686 10.224 2.459 1.00 0.00 C ATOM 516 C GLY A 35 9.849 11.448 2.858 1.00 0.00 C ATOM 517 O GLY A 35 10.340 12.312 3.587 1.00 0.00 O ATOM 0 H GLY A 35 9.647 8.564 1.733 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.826 9.598 3.340 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.674 10.566 2.151 1.00 0.00 H new ATOM 521 N VAL A 36 8.599 11.545 2.393 1.00 0.00 N ATOM 522 CA VAL A 36 7.672 12.652 2.695 1.00 0.00 C ATOM 523 C VAL A 36 7.041 12.461 4.082 1.00 0.00 C ATOM 524 O VAL A 36 6.623 11.353 4.432 1.00 0.00 O ATOM 525 CB VAL A 36 6.589 12.783 1.603 1.00 0.00 C ATOM 526 CG1 VAL A 36 5.698 14.014 1.819 1.00 0.00 C ATOM 527 CG2 VAL A 36 7.199 12.894 0.198 1.00 0.00 C ATOM 0 H VAL A 36 8.189 10.840 1.780 1.00 0.00 H new ATOM 0 HA VAL A 36 8.242 13.581 2.706 1.00 0.00 H new ATOM 0 HB VAL A 36 5.992 11.874 1.680 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.951 14.066 1.027 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.199 13.937 2.785 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.311 14.915 1.799 1.00 0.00 H new ATOM 0 HG21 VAL A 36 6.401 12.984 -0.539 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.840 13.774 0.148 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.789 12.003 -0.014 1.00 0.00 H new ATOM 537 N LYS A 37 6.959 13.546 4.863 1.00 0.00 N ATOM 538 CA LYS A 37 6.395 13.606 6.226 1.00 0.00 C ATOM 539 C LYS A 37 5.484 14.829 6.407 1.00 0.00 C ATOM 540 O LYS A 37 4.377 14.663 6.966 1.00 0.00 O ATOM 541 CB LYS A 37 7.530 13.612 7.271 1.00 0.00 C ATOM 542 CG LYS A 37 8.393 12.339 7.325 1.00 0.00 C ATOM 543 CD LYS A 37 7.620 11.102 7.807 1.00 0.00 C ATOM 544 CE LYS A 37 8.560 9.892 7.881 1.00 0.00 C ATOM 545 NZ LYS A 37 7.859 8.684 8.393 1.00 0.00 N ATOM 546 OXT LYS A 37 5.876 15.943 5.987 1.00 0.00 O ATOM 0 H LYS A 37 7.301 14.454 4.549 1.00 0.00 H new ATOM 0 HA LYS A 37 5.782 12.718 6.376 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.181 14.462 7.068 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.092 13.774 8.256 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.799 12.141 6.333 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.241 12.511 7.988 1.00 0.00 H new ATOM 0 HD2 LYS A 37 7.184 11.295 8.787 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.795 10.891 7.127 1.00 0.00 H new ATOM 0 HE2 LYS A 37 8.966 9.685 6.891 1.00 0.00 H new ATOM 0 HE3 LYS A 37 9.404 10.126 8.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 8.525 7.886 8.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.493 8.874 9.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.069 8.447 7.760 1.00 0.00 H new TER 560 LYS A 37 HETATM 561 ZN ZN A 101 5.644 -0.203 1.167 1.00 0.00 ZN