USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 315 hydrogens (28 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ -111:sc= -0.368 (180deg=-1.26) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 123:sc= 1.45 USER MOD Single : A 11 MET CE :methyl -179:sc= -1.04 (180deg=-1.05) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0413 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl -171:sc= -0.211 (180deg=-0.3) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 102:sc= 0.268 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 HIS : no HD1:sc= -0.0179 X(o=-0.018,f=-0.12) USER MOD Single : A 34 HIS : no HD1:sc= -0.15 X(o=-0.15,f=-0.13) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot -53:sc= 0.0315 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HD1:sc= -0.15 X(o=-0.15,f=0) USER MOD Single : A 44 NAG O3 : rot -20:sc= 0.987 USER MOD Single : A 44 NAG O4 : rot 32:sc= 0.0482 USER MOD Single : A 44 NAG O6 : rot 180:sc= 0 USER MOD Single : A 45 NAG O3 : rot 152:sc= 0.00383 USER MOD Single : A 45 NAG O4 : rot -144:sc= 0.303 USER MOD Single : A 45 NAG O6 : rot 180:sc= 0.365 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.423 -17.051 -0.050 1.00 7.40 N ATOM 2 CA LYS A 1 -4.898 -15.853 -0.758 1.00 6.96 C ATOM 3 C LYS A 1 -5.928 -14.726 -0.773 1.00 6.11 C ATOM 4 O LYS A 1 -6.571 -14.475 -1.792 1.00 5.55 O ATOM 5 CB LYS A 1 -4.532 -16.255 -2.187 1.00 7.04 C ATOM 6 CG LYS A 1 -3.039 -16.438 -2.403 1.00 7.45 C ATOM 7 CD LYS A 1 -2.462 -17.475 -1.453 1.00 7.94 C ATOM 8 CE LYS A 1 -1.089 -17.944 -1.907 1.00 8.34 C ATOM 9 NZ LYS A 1 -0.104 -17.945 -0.792 1.00 8.83 N ATOM 0 H1 LYS A 1 -4.906 -17.181 0.843 1.00 7.40 H new ATOM 0 H2 LYS A 1 -6.435 -16.920 0.151 1.00 7.40 H new ATOM 0 H3 LYS A 1 -5.295 -17.892 -0.649 1.00 7.40 H new ATOM 0 HA LYS A 1 -4.016 -15.484 -0.234 1.00 6.96 H new ATOM 0 HB2 LYS A 1 -5.044 -17.185 -2.437 1.00 7.04 H new ATOM 0 HB3 LYS A 1 -4.900 -15.494 -2.875 1.00 7.04 H new ATOM 0 HG2 LYS A 1 -2.854 -16.744 -3.433 1.00 7.45 H new ATOM 0 HG3 LYS A 1 -2.530 -15.486 -2.257 1.00 7.45 H new ATOM 0 HD2 LYS A 1 -2.390 -17.052 -0.451 1.00 7.94 H new ATOM 0 HD3 LYS A 1 -3.137 -18.329 -1.391 1.00 7.94 H new ATOM 0 HE2 LYS A 1 -1.168 -18.949 -2.322 1.00 8.34 H new ATOM 0 HE3 LYS A 1 -0.731 -17.296 -2.707 1.00 8.34 H new ATOM 0 HZ1 LYS A 1 0.819 -18.271 -1.144 1.00 8.83 H new ATOM 0 HZ2 LYS A 1 -0.009 -16.982 -0.412 1.00 8.83 H new ATOM 0 HZ3 LYS A 1 -0.432 -18.583 -0.039 1.00 8.83 H new ATOM 25 N PRO A 2 -6.098 -14.029 0.365 1.00 6.13 N ATOM 26 CA PRO A 2 -7.056 -12.925 0.481 1.00 5.47 C ATOM 27 C PRO A 2 -6.697 -11.746 -0.418 1.00 4.69 C ATOM 28 O PRO A 2 -5.814 -10.953 -0.093 1.00 4.93 O ATOM 29 CB PRO A 2 -6.968 -12.512 1.957 1.00 5.96 C ATOM 30 CG PRO A 2 -6.283 -13.643 2.647 1.00 6.83 C ATOM 31 CD PRO A 2 -5.377 -14.263 1.624 1.00 6.96 C ATOM 0 HA PRO A 2 -8.056 -13.230 0.171 1.00 5.47 H new ATOM 0 HB2 PRO A 2 -6.407 -11.584 2.072 1.00 5.96 H new ATOM 0 HB3 PRO A 2 -7.959 -12.339 2.376 1.00 5.96 H new ATOM 0 HG2 PRO A 2 -5.715 -13.289 3.508 1.00 6.83 H new ATOM 0 HG3 PRO A 2 -7.006 -14.369 3.019 1.00 6.83 H new ATOM 0 HD2 PRO A 2 -4.393 -13.795 1.619 1.00 6.96 H new ATOM 0 HD3 PRO A 2 -5.224 -15.326 1.811 1.00 6.96 H new ATOM 39 N ALA A 3 -7.391 -11.635 -1.546 1.00 4.04 N ATOM 40 CA ALA A 3 -7.148 -10.549 -2.488 1.00 3.43 C ATOM 41 C ALA A 3 -8.106 -9.389 -2.239 1.00 3.08 C ATOM 42 O ALA A 3 -8.694 -8.844 -3.173 1.00 3.14 O ATOM 43 CB ALA A 3 -7.278 -11.050 -3.918 1.00 3.37 C ATOM 0 H ALA A 3 -8.126 -12.283 -1.830 1.00 4.04 H new ATOM 0 HA ALA A 3 -6.131 -10.187 -2.337 1.00 3.43 H new ATOM 0 HB1 ALA A 3 -7.094 -10.228 -4.610 1.00 3.37 H new ATOM 0 HB2 ALA A 3 -6.550 -11.842 -4.094 1.00 3.37 H new ATOM 0 HB3 ALA A 3 -8.283 -11.440 -4.077 1.00 3.37 H new ATOM 49 N TRP A 4 -8.262 -9.023 -0.971 1.00 3.05 N ATOM 50 CA TRP A 4 -9.154 -7.933 -0.588 1.00 2.95 C ATOM 51 C TRP A 4 -8.470 -6.568 -0.694 1.00 2.18 C ATOM 52 O TRP A 4 -9.095 -5.537 -0.447 1.00 2.12 O ATOM 53 CB TRP A 4 -9.654 -8.148 0.841 1.00 3.69 C ATOM 54 CG TRP A 4 -11.144 -8.216 0.947 1.00 4.16 C ATOM 55 CD1 TRP A 4 -11.918 -9.334 0.851 1.00 4.88 C ATOM 56 CD2 TRP A 4 -12.041 -7.122 1.168 1.00 4.39 C ATOM 57 NE1 TRP A 4 -13.244 -9.005 0.999 1.00 5.49 N ATOM 58 CE2 TRP A 4 -13.345 -7.652 1.195 1.00 5.30 C ATOM 59 CE3 TRP A 4 -11.868 -5.747 1.346 1.00 4.21 C ATOM 60 CZ2 TRP A 4 -14.469 -6.854 1.394 1.00 6.06 C ATOM 61 CZ3 TRP A 4 -12.984 -4.956 1.543 1.00 5.05 C ATOM 62 CH2 TRP A 4 -14.270 -5.511 1.566 1.00 5.96 C ATOM 0 H TRP A 4 -7.781 -9.466 -0.189 1.00 3.05 H new ATOM 0 HA TRP A 4 -9.995 -7.938 -1.281 1.00 2.95 H new ATOM 0 HB2 TRP A 4 -9.227 -9.072 1.232 1.00 3.69 H new ATOM 0 HB3 TRP A 4 -9.289 -7.337 1.471 1.00 3.69 H new ATOM 0 HD1 TRP A 4 -11.544 -10.333 0.683 1.00 4.88 H new ATOM 0 HE1 TRP A 4 -14.025 -9.660 0.968 1.00 5.49 H new ATOM 0 HE3 TRP A 4 -10.880 -5.310 1.330 1.00 4.21 H new ATOM 0 HZ2 TRP A 4 -15.461 -7.280 1.412 1.00 6.06 H new ATOM 0 HZ3 TRP A 4 -12.863 -3.892 1.682 1.00 5.05 H new ATOM 0 HH2 TRP A 4 -15.122 -4.866 1.723 1.00 5.96 H new ATOM 73 N CYS A 5 -7.189 -6.558 -1.054 1.00 1.69 N ATOM 74 CA CYS A 5 -6.447 -5.308 -1.178 1.00 1.14 C ATOM 75 C CYS A 5 -7.080 -4.395 -2.226 1.00 0.86 C ATOM 76 O CYS A 5 -7.697 -3.381 -1.890 1.00 0.68 O ATOM 77 CB CYS A 5 -4.985 -5.591 -1.535 1.00 1.09 C ATOM 78 SG CYS A 5 -4.179 -6.812 -0.449 1.00 1.14 S ATOM 0 H CYS A 5 -6.647 -7.396 -1.264 1.00 1.69 H new ATOM 0 HA CYS A 5 -6.483 -4.796 -0.216 1.00 1.14 H new ATOM 0 HB2 CYS A 5 -4.935 -5.947 -2.564 1.00 1.09 H new ATOM 0 HB3 CYS A 5 -4.424 -4.657 -1.493 1.00 1.09 H new ATOM 83 N TRP A 6 -6.925 -4.753 -3.498 1.00 0.95 N ATOM 84 CA TRP A 6 -7.482 -3.959 -4.587 1.00 0.86 C ATOM 85 C TRP A 6 -8.942 -3.611 -4.324 1.00 0.57 C ATOM 86 O TRP A 6 -9.403 -2.524 -4.672 1.00 0.56 O ATOM 87 CB TRP A 6 -7.356 -4.700 -5.911 1.00 1.11 C ATOM 88 CG TRP A 6 -8.174 -5.942 -5.958 1.00 1.53 C ATOM 89 CD1 TRP A 6 -7.766 -7.191 -5.622 1.00 2.18 C ATOM 90 CD2 TRP A 6 -9.539 -6.050 -6.354 1.00 2.18 C ATOM 91 NE1 TRP A 6 -8.794 -8.086 -5.799 1.00 3.07 N ATOM 92 CE2 TRP A 6 -9.898 -7.405 -6.247 1.00 3.13 C ATOM 93 CE3 TRP A 6 -10.491 -5.130 -6.792 1.00 2.38 C ATOM 94 CZ2 TRP A 6 -11.174 -7.863 -6.566 1.00 4.11 C ATOM 95 CZ3 TRP A 6 -11.759 -5.583 -7.106 1.00 3.40 C ATOM 96 CH2 TRP A 6 -12.090 -6.940 -6.992 1.00 4.20 C ATOM 0 H TRP A 6 -6.419 -5.586 -3.799 1.00 0.95 H new ATOM 0 HA TRP A 6 -6.912 -3.032 -4.644 1.00 0.86 H new ATOM 0 HB2 TRP A 6 -7.661 -4.039 -6.722 1.00 1.11 H new ATOM 0 HB3 TRP A 6 -6.310 -4.953 -6.082 1.00 1.11 H new ATOM 0 HD1 TRP A 6 -6.778 -7.445 -5.267 1.00 2.18 H new ATOM 0 HE1 TRP A 6 -8.745 -9.090 -5.626 1.00 3.07 H new ATOM 0 HE3 TRP A 6 -10.242 -4.083 -6.884 1.00 2.38 H new ATOM 0 HZ2 TRP A 6 -11.431 -8.908 -6.480 1.00 4.11 H new ATOM 0 HZ3 TRP A 6 -12.506 -4.880 -7.444 1.00 3.40 H new ATOM 0 HH2 TRP A 6 -13.089 -7.264 -7.246 1.00 4.20 H new ATOM 107 N TYR A 7 -9.667 -4.538 -3.701 1.00 0.53 N ATOM 108 CA TYR A 7 -11.076 -4.322 -3.386 1.00 0.52 C ATOM 109 C TYR A 7 -11.269 -2.978 -2.692 1.00 0.46 C ATOM 110 O TYR A 7 -12.070 -2.151 -3.125 1.00 0.63 O ATOM 111 CB TYR A 7 -11.600 -5.447 -2.490 1.00 0.77 C ATOM 112 CG TYR A 7 -12.517 -6.415 -3.202 1.00 1.25 C ATOM 113 CD1 TYR A 7 -13.830 -6.070 -3.500 1.00 1.59 C ATOM 114 CD2 TYR A 7 -12.071 -7.677 -3.571 1.00 2.15 C ATOM 115 CE1 TYR A 7 -14.670 -6.957 -4.147 1.00 2.18 C ATOM 116 CE2 TYR A 7 -12.905 -8.569 -4.219 1.00 2.81 C ATOM 117 CZ TYR A 7 -14.203 -8.203 -4.505 1.00 2.65 C ATOM 118 OH TYR A 7 -15.038 -9.088 -5.149 1.00 3.39 O ATOM 0 H TYR A 7 -9.302 -5.444 -3.405 1.00 0.53 H new ATOM 0 HA TYR A 7 -11.638 -4.320 -4.320 1.00 0.52 H new ATOM 0 HB2 TYR A 7 -10.753 -5.997 -2.080 1.00 0.77 H new ATOM 0 HB3 TYR A 7 -12.133 -5.009 -1.646 1.00 0.77 H new ATOM 0 HD1 TYR A 7 -14.200 -5.094 -3.222 1.00 1.59 H new ATOM 0 HD2 TYR A 7 -11.055 -7.967 -3.348 1.00 2.15 H new ATOM 0 HE1 TYR A 7 -15.688 -6.675 -4.371 1.00 2.18 H new ATOM 0 HE2 TYR A 7 -12.542 -9.547 -4.499 1.00 2.81 H new ATOM 0 HH TYR A 7 -14.554 -9.920 -5.332 1.00 3.39 H new ATOM 128 N THR A 8 -10.517 -2.769 -1.618 1.00 0.49 N ATOM 129 CA THR A 8 -10.589 -1.524 -0.864 1.00 0.58 C ATOM 130 C THR A 8 -10.248 -0.338 -1.762 1.00 0.50 C ATOM 131 O THR A 8 -10.781 0.758 -1.589 1.00 0.71 O ATOM 132 CB THR A 8 -9.635 -1.589 0.338 1.00 0.75 C ATOM 133 OG1 THR A 8 -10.168 -2.428 1.348 1.00 1.44 O ATOM 134 CG2 THR A 8 -9.345 -0.241 0.974 1.00 0.82 C ATOM 0 H THR A 8 -9.850 -3.447 -1.250 1.00 0.49 H new ATOM 0 HA THR A 8 -11.606 -1.388 -0.496 1.00 0.58 H new ATOM 0 HB THR A 8 -8.701 -1.980 -0.066 1.00 0.75 H new ATOM 0 HG1 THR A 8 -9.527 -3.140 1.554 1.00 1.44 H new ATOM 0 HG21 THR A 8 -8.664 -0.374 1.815 1.00 0.82 H new ATOM 0 HG22 THR A 8 -8.887 0.418 0.237 1.00 0.82 H new ATOM 0 HG23 THR A 8 -10.276 0.202 1.328 1.00 0.82 H new ATOM 142 N LEU A 9 -9.353 -0.566 -2.717 1.00 0.36 N ATOM 143 CA LEU A 9 -8.936 0.487 -3.639 1.00 0.51 C ATOM 144 C LEU A 9 -10.018 0.778 -4.675 1.00 0.64 C ATOM 145 O LEU A 9 -10.281 1.934 -5.002 1.00 0.85 O ATOM 146 CB LEU A 9 -7.636 0.089 -4.339 1.00 0.70 C ATOM 147 CG LEU A 9 -6.373 0.256 -3.494 1.00 1.20 C ATOM 148 CD1 LEU A 9 -6.115 1.725 -3.206 1.00 1.80 C ATOM 149 CD2 LEU A 9 -6.494 -0.532 -2.199 1.00 2.06 C ATOM 0 H LEU A 9 -8.903 -1.468 -2.874 1.00 0.36 H new ATOM 0 HA LEU A 9 -8.770 1.395 -3.059 1.00 0.51 H new ATOM 0 HB2 LEU A 9 -7.712 -0.953 -4.650 1.00 0.70 H new ATOM 0 HB3 LEU A 9 -7.531 0.686 -5.245 1.00 0.70 H new ATOM 0 HG LEU A 9 -5.525 -0.135 -4.057 1.00 1.20 H new ATOM 0 HD11 LEU A 9 -5.212 1.825 -2.604 1.00 1.80 H new ATOM 0 HD12 LEU A 9 -5.986 2.263 -4.145 1.00 1.80 H new ATOM 0 HD13 LEU A 9 -6.962 2.143 -2.662 1.00 1.80 H new ATOM 0 HD21 LEU A 9 -5.587 -0.403 -1.608 1.00 2.06 H new ATOM 0 HD22 LEU A 9 -7.351 -0.170 -1.631 1.00 2.06 H new ATOM 0 HD23 LEU A 9 -6.631 -1.589 -2.428 1.00 2.06 H new ATOM 161 N ALA A 10 -10.641 -0.276 -5.193 1.00 0.62 N ATOM 162 CA ALA A 10 -11.690 -0.128 -6.195 1.00 0.86 C ATOM 163 C ALA A 10 -12.902 0.597 -5.621 1.00 1.01 C ATOM 164 O ALA A 10 -13.538 1.401 -6.303 1.00 1.28 O ATOM 165 CB ALA A 10 -12.098 -1.489 -6.737 1.00 0.88 C ATOM 0 H ALA A 10 -10.437 -1.242 -4.935 1.00 0.62 H new ATOM 0 HA ALA A 10 -11.293 0.474 -7.012 1.00 0.86 H new ATOM 0 HB1 ALA A 10 -12.882 -1.363 -7.484 1.00 0.88 H new ATOM 0 HB2 ALA A 10 -11.235 -1.972 -7.195 1.00 0.88 H new ATOM 0 HB3 ALA A 10 -12.470 -2.109 -5.921 1.00 0.88 H new ATOM 171 N MET A 11 -13.217 0.307 -4.364 1.00 0.97 N ATOM 172 CA MET A 11 -14.354 0.929 -3.696 1.00 1.25 C ATOM 173 C MET A 11 -14.146 2.433 -3.548 1.00 1.40 C ATOM 174 O MET A 11 -15.109 3.199 -3.491 1.00 1.84 O ATOM 175 CB MET A 11 -14.570 0.294 -2.322 1.00 1.39 C ATOM 176 CG MET A 11 -15.315 -1.028 -2.375 1.00 2.07 C ATOM 177 SD MET A 11 -15.660 -1.707 -0.741 1.00 2.63 S ATOM 178 CE MET A 11 -16.803 -0.485 -0.103 1.00 3.15 C ATOM 0 H MET A 11 -12.700 -0.356 -3.786 1.00 0.97 H new ATOM 0 HA MET A 11 -15.239 0.764 -4.310 1.00 1.25 H new ATOM 0 HB2 MET A 11 -13.602 0.137 -1.847 1.00 1.39 H new ATOM 0 HB3 MET A 11 -15.125 0.990 -1.692 1.00 1.39 H new ATOM 0 HG2 MET A 11 -16.254 -0.888 -2.910 1.00 2.07 H new ATOM 0 HG3 MET A 11 -14.727 -1.748 -2.945 1.00 2.07 H new ATOM 0 HE1 MET A 11 -17.096 -0.756 0.911 1.00 3.15 H new ATOM 0 HE2 MET A 11 -16.322 0.493 -0.093 1.00 3.15 H new ATOM 0 HE3 MET A 11 -17.688 -0.448 -0.738 1.00 3.15 H new ATOM 188 N CYS A 12 -12.886 2.850 -3.488 1.00 1.19 N ATOM 189 CA CYS A 12 -12.553 4.262 -3.347 1.00 1.37 C ATOM 190 C CYS A 12 -13.271 5.097 -4.404 1.00 1.77 C ATOM 191 O CYS A 12 -14.233 5.804 -4.102 1.00 2.20 O ATOM 192 CB CYS A 12 -11.041 4.462 -3.462 1.00 1.23 C ATOM 193 SG CYS A 12 -10.306 5.387 -2.074 1.00 1.13 S ATOM 0 H CYS A 12 -12.078 2.229 -3.535 1.00 1.19 H new ATOM 0 HA CYS A 12 -12.883 4.593 -2.362 1.00 1.37 H new ATOM 0 HB2 CYS A 12 -10.560 3.486 -3.530 1.00 1.23 H new ATOM 0 HB3 CYS A 12 -10.824 4.989 -4.391 1.00 1.23 H new ATOM 198 N GLY A 13 -12.797 5.010 -5.643 1.00 2.22 N ATOM 199 CA GLY A 13 -13.407 5.762 -6.724 1.00 2.68 C ATOM 200 C GLY A 13 -12.683 7.063 -7.009 1.00 2.90 C ATOM 201 O GLY A 13 -12.714 7.564 -8.133 1.00 3.39 O ATOM 0 H GLY A 13 -12.002 4.433 -5.917 1.00 2.22 H new ATOM 0 HA2 GLY A 13 -13.417 5.151 -7.626 1.00 2.68 H new ATOM 0 HA3 GLY A 13 -14.446 5.976 -6.472 1.00 2.68 H new ATOM 205 N ALA A 14 -12.031 7.612 -5.989 1.00 2.98 N ATOM 206 CA ALA A 14 -11.297 8.863 -6.136 1.00 3.53 C ATOM 207 C ALA A 14 -9.810 8.664 -5.860 1.00 3.27 C ATOM 208 O ALA A 14 -8.960 9.158 -6.600 1.00 3.62 O ATOM 209 CB ALA A 14 -11.872 9.923 -5.209 1.00 4.39 C ATOM 0 H ALA A 14 -11.996 7.210 -5.052 1.00 2.98 H new ATOM 0 HA ALA A 14 -11.405 9.200 -7.167 1.00 3.53 H new ATOM 0 HB1 ALA A 14 -11.315 10.852 -5.329 1.00 4.39 H new ATOM 0 HB2 ALA A 14 -12.920 10.094 -5.457 1.00 4.39 H new ATOM 0 HB3 ALA A 14 -11.794 9.584 -4.176 1.00 4.39 H new ATOM 215 N GLY A 15 -9.504 7.939 -4.788 1.00 3.16 N ATOM 216 CA GLY A 15 -8.119 7.689 -4.434 1.00 3.15 C ATOM 217 C GLY A 15 -7.656 8.542 -3.270 1.00 2.57 C ATOM 218 O GLY A 15 -6.463 8.807 -3.122 1.00 2.77 O ATOM 0 H GLY A 15 -10.190 7.521 -4.159 1.00 3.16 H new ATOM 0 HA2 GLY A 15 -7.996 6.636 -4.180 1.00 3.15 H new ATOM 0 HA3 GLY A 15 -7.485 7.885 -5.299 1.00 3.15 H new ATOM 222 N TYR A 16 -8.602 8.973 -2.442 1.00 2.43 N ATOM 223 CA TYR A 16 -8.285 9.802 -1.285 1.00 2.32 C ATOM 224 C TYR A 16 -8.086 8.944 -0.039 1.00 1.87 C ATOM 225 O TYR A 16 -8.160 7.717 -0.099 1.00 2.48 O ATOM 226 CB TYR A 16 -9.401 10.819 -1.041 1.00 3.19 C ATOM 227 CG TYR A 16 -8.994 12.249 -1.322 1.00 4.03 C ATOM 228 CD1 TYR A 16 -8.032 12.882 -0.545 1.00 4.58 C ATOM 229 CD2 TYR A 16 -9.571 12.965 -2.364 1.00 4.63 C ATOM 230 CE1 TYR A 16 -7.656 14.188 -0.798 1.00 5.66 C ATOM 231 CE2 TYR A 16 -9.200 14.270 -2.623 1.00 5.66 C ATOM 232 CZ TYR A 16 -8.247 14.878 -1.839 1.00 6.16 C ATOM 233 OH TYR A 16 -7.872 16.177 -2.093 1.00 7.33 O ATOM 0 H TYR A 16 -9.594 8.762 -2.551 1.00 2.43 H new ATOM 0 HA TYR A 16 -7.356 10.332 -1.493 1.00 2.32 H new ATOM 0 HB2 TYR A 16 -10.256 10.564 -1.668 1.00 3.19 H new ATOM 0 HB3 TYR A 16 -9.731 10.741 -0.005 1.00 3.19 H new ATOM 0 HD1 TYR A 16 -7.570 12.345 0.270 1.00 4.58 H new ATOM 0 HD2 TYR A 16 -10.321 12.493 -2.981 1.00 4.63 H new ATOM 0 HE1 TYR A 16 -6.905 14.666 -0.186 1.00 5.66 H new ATOM 0 HE2 TYR A 16 -9.657 14.811 -3.438 1.00 5.66 H new ATOM 0 HH TYR A 16 -8.380 16.520 -2.858 1.00 7.33 H new ATOM 243 N ASP A 17 -7.835 9.599 1.089 1.00 1.46 N ATOM 244 CA ASP A 17 -7.627 8.897 2.350 1.00 1.20 C ATOM 245 C ASP A 17 -8.943 8.740 3.106 1.00 1.19 C ATOM 246 O ASP A 17 -9.031 9.054 4.294 1.00 1.55 O ATOM 247 CB ASP A 17 -6.614 9.649 3.214 1.00 1.67 C ATOM 248 CG ASP A 17 -5.252 9.744 2.555 1.00 2.26 C ATOM 249 OD1 ASP A 17 -5.028 9.038 1.550 1.00 2.92 O ATOM 250 OD2 ASP A 17 -4.408 10.524 3.045 1.00 2.70 O ATOM 0 H ASP A 17 -7.771 10.615 1.156 1.00 1.46 H new ATOM 0 HA ASP A 17 -7.236 7.904 2.127 1.00 1.20 H new ATOM 0 HB2 ASP A 17 -6.987 10.653 3.417 1.00 1.67 H new ATOM 0 HB3 ASP A 17 -6.515 9.145 4.176 1.00 1.67 H new ATOM 255 N SER A 18 -9.966 8.255 2.408 1.00 1.48 N ATOM 256 CA SER A 18 -11.280 8.058 3.011 1.00 2.08 C ATOM 257 C SER A 18 -11.170 7.296 4.328 1.00 1.51 C ATOM 258 O SER A 18 -11.658 7.752 5.361 1.00 1.78 O ATOM 259 CB SER A 18 -12.200 7.304 2.049 1.00 2.99 C ATOM 260 OG SER A 18 -13.546 7.345 2.522 1.00 3.78 O ATOM 0 H SER A 18 -9.910 7.991 1.424 1.00 1.48 H new ATOM 0 HA SER A 18 -11.705 9.040 3.216 1.00 2.08 H new ATOM 0 HB2 SER A 18 -12.142 7.748 1.055 1.00 2.99 H new ATOM 0 HB3 SER A 18 -11.871 6.269 1.955 1.00 2.99 H new ATOM 265 N GLY A 19 -10.527 6.133 4.285 1.00 0.91 N ATOM 266 CA GLY A 19 -10.370 5.331 5.484 1.00 0.58 C ATOM 267 C GLY A 19 -9.730 3.985 5.211 1.00 0.47 C ATOM 268 O GLY A 19 -8.683 3.663 5.770 1.00 0.76 O ATOM 0 H GLY A 19 -10.113 5.733 3.443 1.00 0.91 H new ATOM 0 HA2 GLY A 19 -9.762 5.878 6.204 1.00 0.58 H new ATOM 0 HA3 GLY A 19 -11.347 5.177 5.943 1.00 0.58 H new ATOM 272 N THR A 20 -10.367 3.195 4.355 1.00 0.54 N ATOM 273 CA THR A 20 -9.862 1.873 4.012 1.00 0.59 C ATOM 274 C THR A 20 -8.758 1.960 2.963 1.00 0.47 C ATOM 275 O THR A 20 -7.722 1.307 3.082 1.00 0.57 O ATOM 276 CB THR A 20 -11.003 1.000 3.491 1.00 0.90 C ATOM 277 OG1 THR A 20 -12.256 1.504 3.920 1.00 1.07 O ATOM 278 CG2 THR A 20 -10.910 -0.441 3.938 1.00 1.11 C ATOM 0 H THR A 20 -11.236 3.449 3.885 1.00 0.54 H new ATOM 0 HA THR A 20 -9.442 1.426 4.913 1.00 0.59 H new ATOM 0 HB THR A 20 -10.915 1.030 2.405 1.00 0.90 H new ATOM 0 HG1 THR A 20 -12.974 0.933 3.575 1.00 1.07 H new ATOM 0 HG21 THR A 20 -11.751 -1.003 3.532 1.00 1.11 H new ATOM 0 HG22 THR A 20 -9.977 -0.874 3.578 1.00 1.11 H new ATOM 0 HG23 THR A 20 -10.935 -0.487 5.027 1.00 1.11 H new ATOM 286 N CYS A 21 -8.991 2.767 1.935 1.00 0.52 N ATOM 287 CA CYS A 21 -8.021 2.936 0.859 1.00 0.61 C ATOM 288 C CYS A 21 -6.620 3.201 1.406 1.00 0.48 C ATOM 289 O CYS A 21 -5.693 2.431 1.163 1.00 0.66 O ATOM 290 CB CYS A 21 -8.446 4.085 -0.058 1.00 0.85 C ATOM 291 SG CYS A 21 -10.190 4.013 -0.583 1.00 1.24 S ATOM 0 H CYS A 21 -9.844 3.315 1.823 1.00 0.52 H new ATOM 0 HA CYS A 21 -7.992 2.008 0.289 1.00 0.61 H new ATOM 0 HB2 CYS A 21 -8.272 5.030 0.457 1.00 0.85 H new ATOM 0 HB3 CYS A 21 -7.811 4.083 -0.944 1.00 0.85 H new ATOM 296 N ASP A 22 -6.472 4.300 2.137 1.00 0.34 N ATOM 297 CA ASP A 22 -5.181 4.674 2.707 1.00 0.44 C ATOM 298 C ASP A 22 -4.650 3.603 3.659 1.00 0.43 C ATOM 299 O ASP A 22 -3.449 3.336 3.695 1.00 0.67 O ATOM 300 CB ASP A 22 -5.298 6.008 3.446 1.00 0.61 C ATOM 301 CG ASP A 22 -3.968 6.728 3.554 1.00 1.06 C ATOM 302 OD1 ASP A 22 -2.941 6.144 3.149 1.00 1.39 O ATOM 303 OD2 ASP A 22 -3.954 7.878 4.043 1.00 1.67 O ATOM 0 H ASP A 22 -7.230 4.949 2.350 1.00 0.34 H new ATOM 0 HA ASP A 22 -4.475 4.772 1.883 1.00 0.44 H new ATOM 0 HB2 ASP A 22 -6.012 6.647 2.926 1.00 0.61 H new ATOM 0 HB3 ASP A 22 -5.695 5.833 4.446 1.00 0.61 H new ATOM 308 N TYR A 23 -5.545 3.003 4.437 1.00 0.36 N ATOM 309 CA TYR A 23 -5.150 1.976 5.398 1.00 0.52 C ATOM 310 C TYR A 23 -4.848 0.647 4.708 1.00 0.51 C ATOM 311 O TYR A 23 -3.693 0.224 4.636 1.00 0.64 O ATOM 312 CB TYR A 23 -6.245 1.780 6.448 1.00 0.74 C ATOM 313 CG TYR A 23 -5.709 1.557 7.844 1.00 1.01 C ATOM 314 CD1 TYR A 23 -5.314 2.627 8.637 1.00 1.38 C ATOM 315 CD2 TYR A 23 -5.600 0.275 8.371 1.00 1.36 C ATOM 316 CE1 TYR A 23 -4.824 2.427 9.913 1.00 1.68 C ATOM 317 CE2 TYR A 23 -5.113 0.068 9.647 1.00 1.64 C ATOM 318 CZ TYR A 23 -4.723 1.146 10.413 1.00 1.66 C ATOM 319 OH TYR A 23 -4.241 0.943 11.685 1.00 2.01 O ATOM 0 H TYR A 23 -6.544 3.208 4.422 1.00 0.36 H new ATOM 0 HA TYR A 23 -4.238 2.317 5.887 1.00 0.52 H new ATOM 0 HB2 TYR A 23 -6.894 2.656 6.452 1.00 0.74 H new ATOM 0 HB3 TYR A 23 -6.862 0.927 6.164 1.00 0.74 H new ATOM 0 HD1 TYR A 23 -5.391 3.632 8.249 1.00 1.38 H new ATOM 0 HD2 TYR A 23 -5.901 -0.573 7.773 1.00 1.36 H new ATOM 0 HE1 TYR A 23 -4.521 3.270 10.516 1.00 1.68 H new ATOM 0 HE2 TYR A 23 -5.038 -0.934 10.043 1.00 1.64 H new ATOM 0 HH TYR A 23 -4.235 -0.017 11.883 1.00 2.01 H new ATOM 329 N MET A 24 -5.891 -0.012 4.215 1.00 0.59 N ATOM 330 CA MET A 24 -5.740 -1.300 3.543 1.00 0.77 C ATOM 331 C MET A 24 -4.594 -1.275 2.534 1.00 0.65 C ATOM 332 O MET A 24 -3.741 -2.163 2.529 1.00 0.72 O ATOM 333 CB MET A 24 -7.042 -1.688 2.843 1.00 1.07 C ATOM 334 CG MET A 24 -7.617 -3.010 3.324 1.00 1.89 C ATOM 335 SD MET A 24 -7.736 -4.243 2.014 1.00 2.84 S ATOM 336 CE MET A 24 -6.386 -5.333 2.456 1.00 3.89 C ATOM 0 H MET A 24 -6.852 0.324 4.268 1.00 0.59 H new ATOM 0 HA MET A 24 -5.503 -2.044 4.304 1.00 0.77 H new ATOM 0 HB2 MET A 24 -7.779 -0.901 3.001 1.00 1.07 H new ATOM 0 HB3 MET A 24 -6.865 -1.747 1.769 1.00 1.07 H new ATOM 0 HG2 MET A 24 -6.993 -3.401 4.128 1.00 1.89 H new ATOM 0 HG3 MET A 24 -8.608 -2.838 3.745 1.00 1.89 H new ATOM 0 HE1 MET A 24 -6.226 -6.056 1.656 1.00 3.89 H new ATOM 0 HE2 MET A 24 -5.479 -4.747 2.603 1.00 3.89 H new ATOM 0 HE3 MET A 24 -6.631 -5.860 3.378 1.00 3.89 H new ATOM 346 N TYR A 25 -4.578 -0.257 1.682 1.00 0.67 N ATOM 347 CA TYR A 25 -3.534 -0.125 0.671 1.00 0.82 C ATOM 348 C TYR A 25 -2.152 -0.129 1.313 1.00 0.67 C ATOM 349 O TYR A 25 -1.384 -1.078 1.156 1.00 0.70 O ATOM 350 CB TYR A 25 -3.728 1.163 -0.128 1.00 1.04 C ATOM 351 CG TYR A 25 -2.868 1.244 -1.368 1.00 1.51 C ATOM 352 CD1 TYR A 25 -2.908 0.243 -2.330 1.00 1.93 C ATOM 353 CD2 TYR A 25 -2.014 2.320 -1.576 1.00 1.87 C ATOM 354 CE1 TYR A 25 -2.122 0.312 -3.465 1.00 2.36 C ATOM 355 CE2 TYR A 25 -1.225 2.396 -2.707 1.00 2.36 C ATOM 356 CZ TYR A 25 -1.283 1.391 -3.648 1.00 2.49 C ATOM 357 OH TYR A 25 -0.500 1.463 -4.776 1.00 3.00 O ATOM 0 H TYR A 25 -5.274 0.488 1.670 1.00 0.67 H new ATOM 0 HA TYR A 25 -3.607 -0.979 -0.002 1.00 0.82 H new ATOM 0 HB2 TYR A 25 -4.776 1.246 -0.417 1.00 1.04 H new ATOM 0 HB3 TYR A 25 -3.506 2.015 0.514 1.00 1.04 H new ATOM 0 HD1 TYR A 25 -3.564 -0.603 -2.189 1.00 1.93 H new ATOM 0 HD2 TYR A 25 -1.966 3.110 -0.841 1.00 1.87 H new ATOM 0 HE1 TYR A 25 -2.165 -0.474 -4.204 1.00 2.36 H new ATOM 0 HE2 TYR A 25 -0.566 3.239 -2.853 1.00 2.36 H new ATOM 0 HH TYR A 25 0.032 2.286 -4.753 1.00 3.00 H new ATOM 367 N SER A 26 -1.842 0.943 2.030 1.00 0.66 N ATOM 368 CA SER A 26 -0.550 1.076 2.696 1.00 0.76 C ATOM 369 C SER A 26 -0.217 -0.173 3.508 1.00 0.64 C ATOM 370 O SER A 26 0.951 -0.518 3.679 1.00 0.98 O ATOM 371 CB SER A 26 -0.548 2.303 3.606 1.00 0.92 C ATOM 372 OG SER A 26 -0.637 3.499 2.851 1.00 1.33 O ATOM 0 H SER A 26 -2.469 1.736 2.166 1.00 0.66 H new ATOM 0 HA SER A 26 0.213 1.198 1.927 1.00 0.76 H new ATOM 0 HB2 SER A 26 -1.385 2.245 4.301 1.00 0.92 H new ATOM 0 HB3 SER A 26 0.363 2.314 4.204 1.00 0.92 H new ATOM 0 HG SER A 26 -1.555 3.841 2.887 1.00 1.33 H new ATOM 378 N HIS A 27 -1.249 -0.843 4.009 1.00 0.38 N ATOM 379 CA HIS A 27 -1.061 -2.051 4.806 1.00 0.53 C ATOM 380 C HIS A 27 -0.699 -3.239 3.919 1.00 0.44 C ATOM 381 O HIS A 27 0.314 -3.904 4.137 1.00 0.56 O ATOM 382 CB HIS A 27 -2.329 -2.361 5.604 1.00 0.80 C ATOM 383 CG HIS A 27 -2.078 -3.171 6.837 1.00 1.28 C ATOM 384 ND1 HIS A 27 -1.958 -4.545 6.824 1.00 1.97 N ATOM 385 CD2 HIS A 27 -1.921 -2.794 8.129 1.00 1.90 C ATOM 386 CE1 HIS A 27 -1.741 -4.978 8.053 1.00 2.28 C ATOM 387 NE2 HIS A 27 -1.713 -3.937 8.863 1.00 2.22 N ATOM 0 H HIS A 27 -2.223 -0.571 3.878 1.00 0.38 H new ATOM 0 HA HIS A 27 -0.238 -1.876 5.498 1.00 0.53 H new ATOM 0 HB2 HIS A 27 -2.809 -1.424 5.886 1.00 0.80 H new ATOM 0 HB3 HIS A 27 -3.029 -2.897 4.964 1.00 0.80 H new ATOM 0 HD2 HIS A 27 -1.953 -1.784 8.511 1.00 1.90 H new ATOM 0 HE1 HIS A 27 -1.609 -6.009 8.345 1.00 2.28 H new ATOM 0 HE2 HIS A 27 -1.561 -3.974 9.871 1.00 2.22 H new ATOM 396 N CYS A 28 -1.535 -3.500 2.920 1.00 0.44 N ATOM 397 CA CYS A 28 -1.307 -4.607 1.999 1.00 0.55 C ATOM 398 C CYS A 28 -0.048 -4.374 1.170 1.00 0.55 C ATOM 399 O CYS A 28 0.685 -5.312 0.858 1.00 0.81 O ATOM 400 CB CYS A 28 -2.515 -4.785 1.078 1.00 0.70 C ATOM 401 SG CYS A 28 -2.304 -6.074 -0.192 1.00 0.99 S ATOM 0 H CYS A 28 -2.378 -2.959 2.727 1.00 0.44 H new ATOM 0 HA CYS A 28 -1.169 -5.515 2.586 1.00 0.55 H new ATOM 0 HB2 CYS A 28 -3.387 -5.028 1.685 1.00 0.70 H new ATOM 0 HB3 CYS A 28 -2.724 -3.836 0.585 1.00 0.70 H new ATOM 406 N PHE A 29 0.195 -3.116 0.816 1.00 0.57 N ATOM 407 CA PHE A 29 1.365 -2.758 0.021 1.00 0.80 C ATOM 408 C PHE A 29 2.373 -1.976 0.857 1.00 1.35 C ATOM 409 O PHE A 29 2.207 -1.825 2.067 1.00 2.07 O ATOM 410 CB PHE A 29 0.945 -1.937 -1.198 1.00 1.15 C ATOM 411 CG PHE A 29 0.827 -2.748 -2.456 1.00 1.54 C ATOM 412 CD1 PHE A 29 -0.242 -3.610 -2.642 1.00 2.07 C ATOM 413 CD2 PHE A 29 1.783 -2.646 -3.455 1.00 1.95 C ATOM 414 CE1 PHE A 29 -0.355 -4.355 -3.800 1.00 2.69 C ATOM 415 CE2 PHE A 29 1.676 -3.390 -4.615 1.00 2.52 C ATOM 416 CZ PHE A 29 0.614 -4.253 -4.784 1.00 2.80 C ATOM 0 H PHE A 29 -0.402 -2.328 1.067 1.00 0.57 H new ATOM 0 HA PHE A 29 1.841 -3.679 -0.317 1.00 0.80 H new ATOM 0 HB2 PHE A 29 -0.013 -1.460 -0.992 1.00 1.15 H new ATOM 0 HB3 PHE A 29 1.671 -1.139 -1.356 1.00 1.15 H new ATOM 0 HD1 PHE A 29 -0.995 -3.700 -1.873 1.00 2.07 H new ATOM 0 HD2 PHE A 29 2.621 -1.977 -3.325 1.00 1.95 H new ATOM 0 HE1 PHE A 29 -1.198 -5.016 -3.938 1.00 2.69 H new ATOM 0 HE2 PHE A 29 2.424 -3.295 -5.388 1.00 2.52 H new ATOM 0 HZ PHE A 29 0.538 -4.848 -5.682 1.00 2.80 H new ATOM 426 N GLY A 30 3.419 -1.481 0.204 1.00 1.83 N ATOM 427 CA GLY A 30 4.438 -0.721 0.904 1.00 2.60 C ATOM 428 C GLY A 30 5.367 -1.607 1.713 1.00 3.07 C ATOM 429 O GLY A 30 5.875 -2.608 1.208 1.00 3.23 O ATOM 0 H GLY A 30 3.579 -1.592 -0.797 1.00 1.83 H new ATOM 0 HA2 GLY A 30 5.022 -0.150 0.182 1.00 2.60 H new ATOM 0 HA3 GLY A 30 3.959 -0.001 1.567 1.00 2.60 H new ATOM 433 N ILE A 31 5.586 -1.239 2.970 1.00 3.82 N ATOM 434 CA ILE A 31 6.458 -2.009 3.852 1.00 4.58 C ATOM 435 C ILE A 31 7.834 -2.215 3.229 1.00 5.10 C ATOM 436 O ILE A 31 8.205 -3.334 2.874 1.00 5.86 O ATOM 437 CB ILE A 31 5.847 -3.385 4.183 1.00 5.44 C ATOM 438 CG1 ILE A 31 4.347 -3.250 4.459 1.00 5.76 C ATOM 439 CG2 ILE A 31 6.555 -4.006 5.379 1.00 5.90 C ATOM 440 CD1 ILE A 31 3.708 -4.527 4.957 1.00 6.75 C ATOM 0 H ILE A 31 5.172 -0.413 3.402 1.00 3.82 H new ATOM 0 HA ILE A 31 6.563 -1.433 4.771 1.00 4.58 H new ATOM 0 HB ILE A 31 5.982 -4.041 3.323 1.00 5.44 H new ATOM 0 HG12 ILE A 31 4.191 -2.463 5.197 1.00 5.76 H new ATOM 0 HG13 ILE A 31 3.844 -2.934 3.545 1.00 5.76 H new ATOM 0 HG21 ILE A 31 6.112 -4.977 5.600 1.00 5.90 H new ATOM 0 HG22 ILE A 31 7.613 -4.133 5.150 1.00 5.90 H new ATOM 0 HG23 ILE A 31 6.448 -3.353 6.245 1.00 5.90 H new ATOM 0 HD11 ILE A 31 2.645 -4.358 5.132 1.00 6.75 H new ATOM 0 HD12 ILE A 31 3.833 -5.311 4.211 1.00 6.75 H new ATOM 0 HD13 ILE A 31 4.185 -4.833 5.888 1.00 6.75 H new ATOM 452 N LYS A 32 8.591 -1.128 3.103 1.00 5.03 N ATOM 453 CA LYS A 32 9.930 -1.192 2.526 1.00 5.84 C ATOM 454 C LYS A 32 9.919 -1.944 1.199 1.00 6.27 C ATOM 455 O LYS A 32 10.084 -3.164 1.163 1.00 6.84 O ATOM 456 CB LYS A 32 10.898 -1.867 3.499 1.00 6.18 C ATOM 457 CG LYS A 32 12.305 -2.026 2.945 1.00 6.74 C ATOM 458 CD LYS A 32 13.299 -1.149 3.687 1.00 7.41 C ATOM 459 CE LYS A 32 13.640 -1.725 5.052 1.00 8.08 C ATOM 460 NZ LYS A 32 13.663 -0.676 6.109 1.00 8.71 N ATOM 0 H LYS A 32 8.300 -0.194 3.392 1.00 5.03 H new ATOM 0 HA LYS A 32 10.264 -0.171 2.341 1.00 5.84 H new ATOM 0 HB2 LYS A 32 10.942 -1.283 4.418 1.00 6.18 H new ATOM 0 HB3 LYS A 32 10.508 -2.850 3.764 1.00 6.18 H new ATOM 0 HG2 LYS A 32 12.611 -3.069 3.021 1.00 6.74 H new ATOM 0 HG3 LYS A 32 12.311 -1.769 1.886 1.00 6.74 H new ATOM 0 HD2 LYS A 32 14.209 -1.048 3.096 1.00 7.41 H new ATOM 0 HD3 LYS A 32 12.884 -0.148 3.807 1.00 7.41 H new ATOM 0 HE2 LYS A 32 12.910 -2.490 5.316 1.00 8.08 H new ATOM 0 HE3 LYS A 32 14.612 -2.215 5.006 1.00 8.08 H new ATOM 0 HZ1 LYS A 32 13.899 -1.110 7.024 1.00 8.71 H new ATOM 0 HZ2 LYS A 32 14.378 0.041 5.871 1.00 8.71 H new ATOM 0 HZ3 LYS A 32 12.728 -0.225 6.171 1.00 8.71 H new ATOM 474 N HIS A 33 9.724 -1.208 0.112 1.00 6.34 N ATOM 475 CA HIS A 33 9.693 -1.804 -1.219 1.00 7.06 C ATOM 476 C HIS A 33 9.569 -0.729 -2.294 1.00 7.27 C ATOM 477 O HIS A 33 8.467 -0.297 -2.632 1.00 7.87 O ATOM 478 CB HIS A 33 8.530 -2.791 -1.332 1.00 7.69 C ATOM 479 CG HIS A 33 8.929 -4.119 -1.899 1.00 8.14 C ATOM 480 ND1 HIS A 33 9.779 -4.253 -2.976 1.00 8.85 N ATOM 481 CD2 HIS A 33 8.589 -5.377 -1.531 1.00 8.27 C ATOM 482 CE1 HIS A 33 9.946 -5.536 -3.247 1.00 9.33 C ATOM 483 NE2 HIS A 33 9.235 -6.238 -2.384 1.00 9.02 N ATOM 0 H HIS A 33 9.585 -0.198 0.125 1.00 6.34 H new ATOM 0 HA HIS A 33 10.630 -2.339 -1.372 1.00 7.06 H new ATOM 0 HB2 HIS A 33 8.094 -2.942 -0.344 1.00 7.69 H new ATOM 0 HB3 HIS A 33 7.753 -2.355 -1.960 1.00 7.69 H new ATOM 0 HD2 HIS A 33 7.933 -5.652 -0.719 1.00 8.27 H new ATOM 0 HE1 HIS A 33 10.559 -5.941 -4.039 1.00 9.33 H new ATOM 0 HE2 HIS A 33 9.175 -7.256 -2.355 1.00 9.02 H new ATOM 492 N HIS A 34 10.709 -0.300 -2.827 1.00 7.06 N ATOM 493 CA HIS A 34 10.730 0.726 -3.864 1.00 7.55 C ATOM 494 C HIS A 34 11.876 0.486 -4.841 1.00 8.06 C ATOM 495 O HIS A 34 13.038 0.405 -4.443 1.00 8.01 O ATOM 496 CB HIS A 34 10.861 2.113 -3.234 1.00 7.41 C ATOM 497 CG HIS A 34 9.632 2.556 -2.502 1.00 7.42 C ATOM 498 ND1 HIS A 34 8.585 3.212 -3.116 1.00 7.57 N ATOM 499 CD2 HIS A 34 9.285 2.435 -1.199 1.00 7.64 C ATOM 500 CE1 HIS A 34 7.648 3.475 -2.222 1.00 7.85 C ATOM 501 NE2 HIS A 34 8.049 3.014 -1.051 1.00 7.90 N ATOM 0 H HIS A 34 11.630 -0.647 -2.558 1.00 7.06 H new ATOM 0 HA HIS A 34 9.791 0.673 -4.414 1.00 7.55 H new ATOM 0 HB2 HIS A 34 11.704 2.111 -2.544 1.00 7.41 H new ATOM 0 HB3 HIS A 34 11.090 2.838 -4.015 1.00 7.41 H new ATOM 0 HD2 HIS A 34 9.871 1.970 -0.421 1.00 7.64 H new ATOM 0 HE1 HIS A 34 6.714 3.981 -2.416 1.00 7.85 H new ATOM 0 HE2 HIS A 34 7.525 3.078 -0.178 1.00 7.90 H new ATOM 510 N SER A 35 11.541 0.370 -6.122 1.00 8.79 N ATOM 511 CA SER A 35 12.542 0.137 -7.156 1.00 9.54 C ATOM 512 C SER A 35 13.441 -1.037 -6.785 1.00 10.19 C ATOM 513 O SER A 35 14.652 -1.001 -7.007 1.00 10.62 O ATOM 514 CB SER A 35 13.388 1.393 -7.372 1.00 10.04 C ATOM 515 OG SER A 35 12.619 2.433 -7.951 1.00 10.36 O ATOM 0 H SER A 35 10.584 0.434 -6.469 1.00 8.79 H new ATOM 0 HA SER A 35 12.021 -0.104 -8.083 1.00 9.54 H new ATOM 0 HB2 SER A 35 13.798 1.727 -6.419 1.00 10.04 H new ATOM 0 HB3 SER A 35 14.234 1.159 -8.018 1.00 10.04 H new ATOM 0 HG SER A 35 13.182 3.225 -8.077 1.00 10.36 H new ATOM 521 N SER A 36 12.841 -2.079 -6.218 1.00 10.46 N ATOM 522 CA SER A 36 13.588 -3.264 -5.814 1.00 11.28 C ATOM 523 C SER A 36 14.749 -2.888 -4.900 1.00 11.90 C ATOM 524 O SER A 36 15.904 -2.869 -5.325 1.00 12.39 O ATOM 525 CB SER A 36 14.111 -4.008 -7.043 1.00 11.63 C ATOM 526 OG SER A 36 13.159 -4.944 -7.518 1.00 11.75 O ATOM 0 H SER A 36 11.840 -2.126 -6.028 1.00 10.46 H new ATOM 0 HA SER A 36 12.912 -3.919 -5.264 1.00 11.28 H new ATOM 0 HB2 SER A 36 14.347 -3.293 -7.831 1.00 11.63 H new ATOM 0 HB3 SER A 36 15.038 -4.523 -6.792 1.00 11.63 H new ATOM 0 HG SER A 36 13.518 -5.405 -8.305 1.00 11.75 H new ATOM 532 N GLY A 37 14.436 -2.589 -3.643 1.00 12.07 N ATOM 533 CA GLY A 37 15.466 -2.217 -2.692 1.00 12.84 C ATOM 534 C GLY A 37 15.234 -2.817 -1.320 1.00 13.27 C ATOM 535 O GLY A 37 14.334 -2.394 -0.593 1.00 13.38 O ATOM 0 H GLY A 37 13.488 -2.598 -3.267 1.00 12.07 H new ATOM 0 HA2 GLY A 37 16.437 -2.541 -3.067 1.00 12.84 H new ATOM 0 HA3 GLY A 37 15.503 -1.131 -2.608 1.00 12.84 H new ATOM 539 N SER A 38 16.047 -3.806 -0.965 1.00 13.68 N ATOM 540 CA SER A 38 15.928 -4.465 0.329 1.00 14.29 C ATOM 541 C SER A 38 16.907 -3.867 1.334 1.00 14.83 C ATOM 542 O SER A 38 16.680 -3.918 2.543 1.00 15.12 O ATOM 543 CB SER A 38 16.180 -5.967 0.184 1.00 14.70 C ATOM 544 OG SER A 38 16.440 -6.565 1.442 1.00 14.95 O ATOM 0 H SER A 38 16.795 -4.168 -1.556 1.00 13.68 H new ATOM 0 HA SER A 38 14.915 -4.308 0.699 1.00 14.29 H new ATOM 0 HB2 SER A 38 15.313 -6.442 -0.275 1.00 14.70 H new ATOM 0 HB3 SER A 38 17.026 -6.134 -0.483 1.00 14.70 H new ATOM 0 HG SER A 38 16.596 -7.525 1.322 1.00 14.95 H new ATOM 550 N SER A 39 17.997 -3.301 0.827 1.00 15.11 N ATOM 551 CA SER A 39 19.010 -2.692 1.679 1.00 15.78 C ATOM 552 C SER A 39 19.345 -1.281 1.207 1.00 16.45 C ATOM 553 O SER A 39 20.346 -1.064 0.524 1.00 17.13 O ATOM 554 CB SER A 39 20.278 -3.550 1.696 1.00 15.99 C ATOM 555 OG SER A 39 19.993 -4.874 2.115 1.00 16.04 O ATOM 0 H SER A 39 18.201 -3.252 -0.171 1.00 15.11 H new ATOM 0 HA SER A 39 18.606 -2.631 2.690 1.00 15.78 H new ATOM 0 HB2 SER A 39 20.722 -3.568 0.701 1.00 15.99 H new ATOM 0 HB3 SER A 39 21.014 -3.104 2.365 1.00 15.99 H new ATOM 0 HG SER A 39 20.819 -5.402 2.116 1.00 16.04 H new ATOM 561 N SER A 40 18.501 -0.324 1.578 1.00 16.39 N ATOM 562 CA SER A 40 18.707 1.069 1.194 1.00 17.15 C ATOM 563 C SER A 40 19.131 1.904 2.397 1.00 17.58 C ATOM 564 O SER A 40 18.891 3.111 2.445 1.00 18.09 O ATOM 565 CB SER A 40 17.430 1.648 0.581 1.00 17.23 C ATOM 566 OG SER A 40 17.721 2.757 -0.250 1.00 16.99 O ATOM 0 H SER A 40 17.668 -0.487 2.144 1.00 16.39 H new ATOM 0 HA SER A 40 19.503 1.101 0.450 1.00 17.15 H new ATOM 0 HB2 SER A 40 16.920 0.879 0.001 1.00 17.23 H new ATOM 0 HB3 SER A 40 16.748 1.953 1.375 1.00 17.23 H new ATOM 0 HG SER A 40 18.252 3.411 0.251 1.00 16.99 H new ATOM 572 N TYR A 41 19.762 1.253 3.369 1.00 17.50 N ATOM 573 CA TYR A 41 20.219 1.932 4.575 1.00 18.04 C ATOM 574 C TYR A 41 20.996 0.975 5.475 1.00 18.43 C ATOM 575 O TYR A 41 20.826 -0.241 5.394 1.00 18.38 O ATOM 576 CB TYR A 41 19.029 2.517 5.338 1.00 17.93 C ATOM 577 CG TYR A 41 19.001 4.029 5.352 1.00 18.01 C ATOM 578 CD1 TYR A 41 20.172 4.762 5.491 1.00 18.43 C ATOM 579 CD2 TYR A 41 17.804 4.722 5.226 1.00 17.81 C ATOM 580 CE1 TYR A 41 20.151 6.144 5.505 1.00 18.66 C ATOM 581 CE2 TYR A 41 17.773 6.103 5.238 1.00 18.05 C ATOM 582 CZ TYR A 41 18.948 6.809 5.378 1.00 18.48 C ATOM 583 OH TYR A 41 18.924 8.185 5.390 1.00 18.86 O ATOM 0 H TYR A 41 19.968 0.254 3.344 1.00 17.50 H new ATOM 0 HA TYR A 41 20.884 2.743 4.277 1.00 18.04 H new ATOM 0 HB2 TYR A 41 18.105 2.149 4.891 1.00 17.93 H new ATOM 0 HB3 TYR A 41 19.053 2.153 6.365 1.00 17.93 H new ATOM 0 HD1 TYR A 41 21.114 4.244 5.590 1.00 18.43 H new ATOM 0 HD2 TYR A 41 16.881 4.172 5.117 1.00 17.81 H new ATOM 0 HE1 TYR A 41 21.070 6.700 5.615 1.00 18.66 H new ATOM 0 HE2 TYR A 41 16.833 6.626 5.138 1.00 18.05 H new ATOM 0 HH TYR A 41 18.000 8.497 5.289 1.00 18.86 H new ATOM 593 N HIS A 42 21.847 1.532 6.331 1.00 18.95 N ATOM 594 CA HIS A 42 22.649 0.725 7.244 1.00 19.51 C ATOM 595 C HIS A 42 22.841 1.438 8.576 1.00 19.81 C ATOM 596 O HIS A 42 22.534 0.893 9.636 1.00 19.95 O ATOM 597 CB HIS A 42 24.011 0.413 6.620 1.00 19.72 C ATOM 598 CG HIS A 42 24.707 -0.752 7.253 1.00 19.88 C ATOM 599 ND1 HIS A 42 25.765 -1.410 6.661 1.00 20.27 N ATOM 600 CD2 HIS A 42 24.493 -1.376 8.435 1.00 19.85 C ATOM 601 CE1 HIS A 42 26.168 -2.389 7.450 1.00 20.46 C ATOM 602 NE2 HIS A 42 25.414 -2.390 8.532 1.00 20.21 N ATOM 0 H HIS A 42 21.999 2.537 6.412 1.00 18.95 H new ATOM 0 HA HIS A 42 22.116 -0.209 7.426 1.00 19.51 H new ATOM 0 HB2 HIS A 42 23.877 0.212 5.557 1.00 19.72 H new ATOM 0 HB3 HIS A 42 24.648 1.294 6.700 1.00 19.72 H new ATOM 0 HD2 HIS A 42 23.739 -1.124 9.166 1.00 19.85 H new ATOM 0 HE1 HIS A 42 26.978 -3.073 7.244 1.00 20.46 H new ATOM 0 HE2 HIS A 42 25.501 -3.039 9.314 1.00 20.21 H new ATOM 611 N CYS A 43 23.353 2.662 8.513 1.00 20.02 N ATOM 612 CA CYS A 43 23.589 3.456 9.712 1.00 20.46 C ATOM 613 C CYS A 43 22.274 3.953 10.305 1.00 20.82 C ATOM 614 O CYS A 43 21.286 4.127 9.590 1.00 21.10 O ATOM 615 CB CYS A 43 24.498 4.644 9.391 1.00 20.77 C ATOM 616 SG CYS A 43 26.221 4.402 9.866 1.00 20.91 S ATOM 0 H CYS A 43 23.613 3.126 7.643 1.00 20.02 H new ATOM 0 HA CYS A 43 24.080 2.819 10.448 1.00 20.46 H new ATOM 0 HB2 CYS A 43 24.452 4.844 8.321 1.00 20.77 H new ATOM 0 HB3 CYS A 43 24.114 5.529 9.898 1.00 20.77 H new TER 621 CYS A 43 HETATM 622 C1 NAG A 44 -14.556 6.609 1.692 1.00 4.57 C HETATM 623 C2 NAG A 44 -15.474 5.791 2.598 1.00 5.57 C HETATM 624 C3 NAG A 44 -16.760 6.570 2.902 1.00 6.32 C HETATM 625 C4 NAG A 44 -16.488 8.069 3.019 1.00 6.42 C HETATM 626 C5 NAG A 44 -16.013 8.629 1.679 1.00 5.83 C HETATM 627 C6 NAG A 44 -15.001 9.748 1.831 1.00 6.33 C HETATM 628 C7 NAG A 44 -16.529 3.615 2.575 1.00 6.82 C HETATM 629 C8 NAG A 44 -16.831 2.332 1.820 1.00 7.69 C HETATM 630 N2 NAG A 44 -15.800 4.535 1.948 1.00 6.12 N HETATM 631 O3 NAG A 44 -17.309 6.112 4.129 1.00 6.77 O HETATM 632 O4 NAG A 44 -17.672 8.740 3.422 1.00 6.95 O HETATM 633 O5 NAG A 44 -15.369 7.551 0.855 1.00 4.92 O HETATM 634 O6 NAG A 44 -15.639 10.983 2.126 1.00 6.78 O HETATM 635 O7 NAG A 44 -16.956 3.764 3.720 1.00 7.06 O HETATM 0 HO6 NAG A 44 -14.963 11.686 2.220 1.00 6.78 H new HETATM 0 HO4 NAG A 44 -18.201 8.151 4.000 1.00 6.95 H new HETATM 0 HO3 NAG A 44 -16.948 5.225 4.338 1.00 6.77 H new HETATM 0 HN2 NAG A 44 -15.467 4.356 1.001 1.00 6.12 H new HETATM 0 H83 NAG A 44 -17.382 2.567 0.909 1.00 7.69 H new HETATM 0 H82 NAG A 44 -15.897 1.834 1.561 1.00 7.69 H new HETATM 0 H81 NAG A 44 -17.431 1.673 2.448 1.00 7.69 H new HETATM 0 H62 NAG A 44 -14.298 9.500 2.626 1.00 6.33 H new HETATM 0 H61 NAG A 44 -14.422 9.845 0.913 1.00 6.33 H new HETATM 0 H5 NAG A 44 -16.905 9.022 1.192 1.00 5.83 H new HETATM 0 H4 NAG A 44 -15.708 8.227 3.764 1.00 6.42 H new HETATM 0 H3 NAG A 44 -17.457 6.403 2.081 1.00 6.32 H new HETATM 0 H2 NAG A 44 -14.959 5.593 3.538 1.00 5.57 H new HETATM 650 C1 NAG A 45 27.060 5.874 9.249 1.00 21.52 C HETATM 651 C2 NAG A 45 27.135 6.038 7.734 1.00 21.83 C HETATM 652 C3 NAG A 45 27.794 7.370 7.382 1.00 22.45 C HETATM 653 C4 NAG A 45 27.042 8.534 8.019 1.00 22.86 C HETATM 654 C5 NAG A 45 26.956 8.343 9.531 1.00 22.57 C HETATM 655 C6 NAG A 45 26.146 9.425 10.217 1.00 23.05 C HETATM 656 C7 NAG A 45 27.328 4.128 6.277 1.00 21.59 C HETATM 657 C8 NAG A 45 28.185 3.006 5.713 1.00 21.51 C HETATM 658 N2 NAG A 45 27.896 4.948 7.156 1.00 21.61 N HETATM 659 O3 NAG A 45 27.793 7.534 5.972 1.00 22.79 O HETATM 660 O4 NAG A 45 27.714 9.751 7.731 1.00 23.54 O HETATM 661 O5 NAG A 45 26.315 7.027 9.855 1.00 21.93 O HETATM 662 O6 NAG A 45 26.910 10.612 10.387 1.00 23.26 O HETATM 663 O7 NAG A 45 26.157 4.246 5.915 1.00 21.74 O HETATM 0 HO6 NAG A 45 26.362 11.293 10.830 1.00 23.26 H new HETATM 0 HO4 NAG A 45 27.652 10.350 8.504 1.00 23.54 H new HETATM 0 HO3 NAG A 45 27.776 8.489 5.754 1.00 22.79 H new HETATM 0 HN2 NAG A 45 28.870 4.810 7.424 1.00 21.61 H new HETATM 0 H83 NAG A 45 29.047 3.430 5.198 1.00 21.51 H new HETATM 0 H82 NAG A 45 28.527 2.366 6.526 1.00 21.51 H new HETATM 0 H81 NAG A 45 27.596 2.416 5.010 1.00 21.51 H new HETATM 0 H62 NAG A 45 25.255 9.644 9.628 1.00 23.05 H new HETATM 0 H61 NAG A 45 25.805 9.067 11.188 1.00 23.05 H new HETATM 0 H5 NAG A 45 27.982 8.387 9.896 1.00 22.57 H new HETATM 0 H4 NAG A 45 26.033 8.568 7.609 1.00 22.86 H new HETATM 0 H3 NAG A 45 28.815 7.363 7.763 1.00 22.45 H new HETATM 0 H2 NAG A 45 26.123 6.024 7.328 1.00 21.83 H new