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 Set 1.1: A 33 HIS : no HD1:sc= -1.03 X(o=-3.7,f=-3.8) USER MOD Set 1.2: A 34 HIS :FLIP no HD1:sc= -2.64 F(o=-4.9,f=-3.7) USER MOD Set 2.1: A 7 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -164:sc= -0.0115 (180deg=-0.209) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl -130:sc= -2.09 (180deg=-7.05!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.131 K(o=-0.13,f=-0.71) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= -0.0072 USER MOD Single : A 36 SER OG : rot 180:sc= -0.247 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -86:sc= 1.03 USER MOD Single : A 40 SER OG : rot 180:sc= 0.0361 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 NAG O3 : rot 180:sc= -1.29 USER MOD Single : A 44 NAG O4 : rot -96:sc= 0.173 USER MOD Single : A 44 NAG O6 : rot 180:sc= 0 USER MOD Single : A 45 NAG O3 : rot 155:sc= 0.00311 USER MOD Single : A 45 NAG O4 : rot 160:sc= 0.00579 USER MOD Single : A 45 NAG O6 : rot 180:sc= -0.0627 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.493 -16.671 -9.045 1.00 7.40 N ATOM 2 CA LYS A 1 -5.924 -15.300 -8.978 1.00 6.96 C ATOM 3 C LYS A 1 -6.592 -14.476 -7.881 1.00 6.11 C ATOM 4 O LYS A 1 -7.649 -13.882 -8.095 1.00 5.55 O ATOM 5 CB LYS A 1 -6.120 -14.626 -10.338 1.00 7.04 C ATOM 6 CG LYS A 1 -5.524 -13.230 -10.417 1.00 7.45 C ATOM 7 CD LYS A 1 -4.322 -13.189 -11.348 1.00 7.94 C ATOM 8 CE LYS A 1 -3.889 -11.759 -11.635 1.00 8.34 C ATOM 9 NZ LYS A 1 -4.890 -11.032 -12.463 1.00 8.83 N ATOM 0 H1 LYS A 1 -6.019 -17.207 -9.800 1.00 7.40 H new ATOM 0 H2 LYS A 1 -6.347 -17.152 -8.135 1.00 7.40 H new ATOM 0 H3 LYS A 1 -7.512 -16.615 -9.248 1.00 7.40 H new ATOM 0 HA LYS A 1 -4.863 -15.365 -8.738 1.00 6.96 H new ATOM 0 HB2 LYS A 1 -5.669 -15.249 -11.111 1.00 7.04 H new ATOM 0 HB3 LYS A 1 -7.187 -14.569 -10.556 1.00 7.04 H new ATOM 0 HG2 LYS A 1 -6.281 -12.529 -10.768 1.00 7.45 H new ATOM 0 HG3 LYS A 1 -5.225 -12.904 -9.421 1.00 7.45 H new ATOM 0 HD2 LYS A 1 -3.494 -13.738 -10.900 1.00 7.94 H new ATOM 0 HD3 LYS A 1 -4.568 -13.691 -12.284 1.00 7.94 H new ATOM 0 HE2 LYS A 1 -3.742 -11.228 -10.694 1.00 8.34 H new ATOM 0 HE3 LYS A 1 -2.928 -11.767 -12.150 1.00 8.34 H new ATOM 0 HZ1 LYS A 1 -4.455 -10.176 -12.862 1.00 8.83 H new ATOM 0 HZ2 LYS A 1 -5.214 -11.648 -13.236 1.00 8.83 H new ATOM 0 HZ3 LYS A 1 -5.702 -10.764 -11.871 1.00 8.83 H new ATOM 25 N PRO A 2 -5.983 -14.432 -6.683 1.00 6.13 N ATOM 26 CA PRO A 2 -6.527 -13.679 -5.547 1.00 5.47 C ATOM 27 C PRO A 2 -6.723 -12.200 -5.867 1.00 4.69 C ATOM 28 O PRO A 2 -5.932 -11.600 -6.597 1.00 4.93 O ATOM 29 CB PRO A 2 -5.463 -13.849 -4.456 1.00 5.96 C ATOM 30 CG PRO A 2 -4.712 -15.078 -4.839 1.00 6.83 C ATOM 31 CD PRO A 2 -4.723 -15.114 -6.341 1.00 6.96 C ATOM 0 HA PRO A 2 -7.514 -14.043 -5.260 1.00 5.47 H new ATOM 0 HB2 PRO A 2 -4.804 -12.982 -4.409 1.00 5.96 H new ATOM 0 HB3 PRO A 2 -5.920 -13.956 -3.472 1.00 5.96 H new ATOM 0 HG2 PRO A 2 -3.692 -15.048 -4.456 1.00 6.83 H new ATOM 0 HG3 PRO A 2 -5.182 -15.969 -4.423 1.00 6.83 H new ATOM 0 HD2 PRO A 2 -3.859 -14.600 -6.763 1.00 6.96 H new ATOM 0 HD3 PRO A 2 -4.702 -16.136 -6.720 1.00 6.96 H new ATOM 39 N ALA A 3 -7.783 -11.619 -5.315 1.00 4.04 N ATOM 40 CA ALA A 3 -8.089 -10.210 -5.536 1.00 3.43 C ATOM 41 C ALA A 3 -8.845 -9.627 -4.347 1.00 3.08 C ATOM 42 O ALA A 3 -10.066 -9.469 -4.390 1.00 3.14 O ATOM 43 CB ALA A 3 -8.897 -10.039 -6.814 1.00 3.37 C ATOM 0 H ALA A 3 -8.446 -12.103 -4.710 1.00 4.04 H new ATOM 0 HA ALA A 3 -7.149 -9.668 -5.641 1.00 3.43 H new ATOM 0 HB1 ALA A 3 -9.118 -8.983 -6.966 1.00 3.37 H new ATOM 0 HB2 ALA A 3 -8.323 -10.415 -7.661 1.00 3.37 H new ATOM 0 HB3 ALA A 3 -9.830 -10.597 -6.732 1.00 3.37 H new ATOM 49 N TRP A 4 -8.112 -9.313 -3.284 1.00 3.05 N ATOM 50 CA TRP A 4 -8.712 -8.753 -2.079 1.00 2.95 C ATOM 51 C TRP A 4 -8.309 -7.294 -1.892 1.00 2.18 C ATOM 52 O TRP A 4 -9.142 -6.446 -1.572 1.00 2.12 O ATOM 53 CB TRP A 4 -8.293 -9.571 -0.856 1.00 3.69 C ATOM 54 CG TRP A 4 -9.409 -10.371 -0.262 1.00 4.16 C ATOM 55 CD1 TRP A 4 -9.824 -11.607 -0.656 1.00 4.88 C ATOM 56 CD2 TRP A 4 -10.252 -9.993 0.832 1.00 4.39 C ATOM 57 NE1 TRP A 4 -10.874 -12.025 0.125 1.00 5.49 N ATOM 58 CE2 TRP A 4 -11.156 -11.051 1.046 1.00 5.30 C ATOM 59 CE3 TRP A 4 -10.330 -8.862 1.652 1.00 4.21 C ATOM 60 CZ2 TRP A 4 -12.125 -11.012 2.046 1.00 6.06 C ATOM 61 CZ3 TRP A 4 -11.292 -8.825 2.644 1.00 5.05 C ATOM 62 CH2 TRP A 4 -12.178 -9.894 2.834 1.00 5.96 C ATOM 0 H TRP A 4 -7.101 -9.437 -3.233 1.00 3.05 H new ATOM 0 HA TRP A 4 -9.796 -8.796 -2.188 1.00 2.95 H new ATOM 0 HB2 TRP A 4 -7.484 -10.245 -1.139 1.00 3.69 H new ATOM 0 HB3 TRP A 4 -7.896 -8.897 -0.097 1.00 3.69 H new ATOM 0 HD1 TRP A 4 -9.390 -12.176 -1.465 1.00 4.88 H new ATOM 0 HE1 TRP A 4 -11.364 -12.915 0.034 1.00 5.49 H new ATOM 0 HE3 TRP A 4 -9.651 -8.033 1.513 1.00 4.21 H new ATOM 0 HZ2 TRP A 4 -12.810 -11.834 2.194 1.00 6.06 H new ATOM 0 HZ3 TRP A 4 -11.362 -7.957 3.283 1.00 5.05 H new ATOM 0 HH2 TRP A 4 -12.918 -9.835 3.618 1.00 5.96 H new ATOM 73 N CYS A 5 -7.026 -7.007 -2.091 1.00 1.69 N ATOM 74 CA CYS A 5 -6.515 -5.650 -1.940 1.00 1.14 C ATOM 75 C CYS A 5 -7.297 -4.671 -2.811 1.00 0.86 C ATOM 76 O CYS A 5 -7.931 -3.742 -2.307 1.00 0.68 O ATOM 77 CB CYS A 5 -5.027 -5.598 -2.296 1.00 1.09 C ATOM 78 SG CYS A 5 -3.913 -5.977 -0.902 1.00 1.14 S ATOM 0 H CYS A 5 -6.322 -7.696 -2.357 1.00 1.69 H new ATOM 0 HA CYS A 5 -6.640 -5.357 -0.898 1.00 1.14 H new ATOM 0 HB2 CYS A 5 -4.833 -6.303 -3.104 1.00 1.09 H new ATOM 0 HB3 CYS A 5 -4.790 -4.604 -2.676 1.00 1.09 H new ATOM 83 N TRP A 6 -7.251 -4.881 -4.126 1.00 0.95 N ATOM 84 CA TRP A 6 -7.957 -4.013 -5.062 1.00 0.86 C ATOM 85 C TRP A 6 -9.400 -3.773 -4.606 1.00 0.57 C ATOM 86 O TRP A 6 -9.925 -2.666 -4.728 1.00 0.56 O ATOM 87 CB TRP A 6 -7.900 -4.601 -6.481 1.00 1.11 C ATOM 88 CG TRP A 6 -9.046 -5.496 -6.829 1.00 1.53 C ATOM 89 CD1 TRP A 6 -9.295 -6.736 -6.331 1.00 2.18 C ATOM 90 CD2 TRP A 6 -10.100 -5.206 -7.743 1.00 2.18 C ATOM 91 NE1 TRP A 6 -10.442 -7.246 -6.890 1.00 3.07 N ATOM 92 CE2 TRP A 6 -10.957 -6.320 -7.763 1.00 3.13 C ATOM 93 CE3 TRP A 6 -10.399 -4.107 -8.548 1.00 2.38 C ATOM 94 CZ2 TRP A 6 -12.096 -6.367 -8.562 1.00 4.11 C ATOM 95 CZ3 TRP A 6 -11.530 -4.150 -9.340 1.00 3.40 C ATOM 96 CH2 TRP A 6 -12.367 -5.274 -9.343 1.00 4.20 C ATOM 0 H TRP A 6 -6.733 -5.643 -4.564 1.00 0.95 H new ATOM 0 HA TRP A 6 -7.460 -3.043 -5.081 1.00 0.86 H new ATOM 0 HB2 TRP A 6 -7.865 -3.781 -7.199 1.00 1.11 H new ATOM 0 HB3 TRP A 6 -6.972 -5.161 -6.591 1.00 1.11 H new ATOM 0 HD1 TRP A 6 -8.681 -7.246 -5.603 1.00 2.18 H new ATOM 0 HE1 TRP A 6 -10.844 -8.162 -6.689 1.00 3.07 H new ATOM 0 HE3 TRP A 6 -9.758 -3.238 -8.552 1.00 2.38 H new ATOM 0 HZ2 TRP A 6 -12.742 -7.233 -8.566 1.00 4.11 H new ATOM 0 HZ3 TRP A 6 -11.773 -3.304 -9.966 1.00 3.40 H new ATOM 0 HH2 TRP A 6 -13.244 -5.279 -9.974 1.00 4.20 H new ATOM 107 N TYR A 7 -10.025 -4.817 -4.073 1.00 0.53 N ATOM 108 CA TYR A 7 -11.396 -4.722 -3.588 1.00 0.52 C ATOM 109 C TYR A 7 -11.536 -3.562 -2.609 1.00 0.46 C ATOM 110 O TYR A 7 -12.403 -2.703 -2.767 1.00 0.63 O ATOM 111 CB TYR A 7 -11.812 -6.032 -2.914 1.00 0.77 C ATOM 112 CG TYR A 7 -13.292 -6.117 -2.611 1.00 1.25 C ATOM 113 CD1 TYR A 7 -14.236 -5.692 -3.537 1.00 2.15 C ATOM 114 CD2 TYR A 7 -13.742 -6.623 -1.399 1.00 1.59 C ATOM 115 CE1 TYR A 7 -15.588 -5.768 -3.263 1.00 2.81 C ATOM 116 CE2 TYR A 7 -15.092 -6.704 -1.118 1.00 2.18 C ATOM 117 CZ TYR A 7 -16.011 -6.274 -2.052 1.00 2.65 C ATOM 118 OH TYR A 7 -17.358 -6.353 -1.776 1.00 3.39 O ATOM 0 H TYR A 7 -9.603 -5.739 -3.966 1.00 0.53 H new ATOM 0 HA TYR A 7 -12.052 -4.540 -4.440 1.00 0.52 H new ATOM 0 HB2 TYR A 7 -11.534 -6.866 -3.558 1.00 0.77 H new ATOM 0 HB3 TYR A 7 -11.253 -6.146 -1.985 1.00 0.77 H new ATOM 0 HD1 TYR A 7 -13.908 -5.296 -4.487 1.00 2.15 H new ATOM 0 HD2 TYR A 7 -13.025 -6.959 -0.664 1.00 1.59 H new ATOM 0 HE1 TYR A 7 -16.310 -5.433 -3.993 1.00 2.81 H new ATOM 0 HE2 TYR A 7 -15.426 -7.102 -0.171 1.00 2.18 H new ATOM 0 HH TYR A 7 -17.487 -6.733 -0.882 1.00 3.39 H new ATOM 128 N THR A 8 -10.668 -3.541 -1.600 1.00 0.49 N ATOM 129 CA THR A 8 -10.684 -2.485 -0.596 1.00 0.58 C ATOM 130 C THR A 8 -10.516 -1.118 -1.259 1.00 0.50 C ATOM 131 O THR A 8 -10.981 -0.103 -0.739 1.00 0.71 O ATOM 132 CB THR A 8 -9.573 -2.728 0.437 1.00 0.75 C ATOM 133 OG1 THR A 8 -9.915 -3.811 1.284 1.00 1.44 O ATOM 134 CG2 THR A 8 -9.276 -1.533 1.324 1.00 0.82 C ATOM 0 H THR A 8 -9.944 -4.246 -1.458 1.00 0.49 H new ATOM 0 HA THR A 8 -11.646 -2.498 -0.083 1.00 0.58 H new ATOM 0 HB THR A 8 -8.682 -2.938 -0.154 1.00 0.75 H new ATOM 0 HG1 THR A 8 -9.198 -3.956 1.936 1.00 1.44 H new ATOM 0 HG21 THR A 8 -8.481 -1.788 2.024 1.00 0.82 H new ATOM 0 HG22 THR A 8 -8.960 -0.692 0.707 1.00 0.82 H new ATOM 0 HG23 THR A 8 -10.174 -1.260 1.879 1.00 0.82 H new ATOM 142 N LEU A 9 -9.852 -1.102 -2.410 1.00 0.36 N ATOM 143 CA LEU A 9 -9.622 0.134 -3.144 1.00 0.51 C ATOM 144 C LEU A 9 -10.876 0.538 -3.922 1.00 0.64 C ATOM 145 O LEU A 9 -11.388 1.646 -3.763 1.00 0.85 O ATOM 146 CB LEU A 9 -8.415 -0.043 -4.083 1.00 0.70 C ATOM 147 CG LEU A 9 -8.434 0.778 -5.376 1.00 1.20 C ATOM 148 CD1 LEU A 9 -8.789 2.228 -5.086 1.00 1.80 C ATOM 149 CD2 LEU A 9 -7.091 0.685 -6.085 1.00 2.06 C ATOM 0 H LEU A 9 -9.463 -1.934 -2.854 1.00 0.36 H new ATOM 0 HA LEU A 9 -9.400 0.936 -2.440 1.00 0.51 H new ATOM 0 HB2 LEU A 9 -7.511 0.211 -3.530 1.00 0.70 H new ATOM 0 HB3 LEU A 9 -8.340 -1.098 -4.349 1.00 0.70 H new ATOM 0 HG LEU A 9 -9.199 0.366 -6.034 1.00 1.20 H new ATOM 0 HD11 LEU A 9 -8.797 2.794 -6.018 1.00 1.80 H new ATOM 0 HD12 LEU A 9 -9.775 2.276 -4.624 1.00 1.80 H new ATOM 0 HD13 LEU A 9 -8.050 2.655 -4.408 1.00 1.80 H new ATOM 0 HD21 LEU A 9 -7.122 1.274 -7.002 1.00 2.06 H new ATOM 0 HD22 LEU A 9 -6.308 1.070 -5.432 1.00 2.06 H new ATOM 0 HD23 LEU A 9 -6.880 -0.356 -6.330 1.00 2.06 H new ATOM 161 N ALA A 10 -11.359 -0.368 -4.767 1.00 0.62 N ATOM 162 CA ALA A 10 -12.547 -0.111 -5.576 1.00 0.86 C ATOM 163 C ALA A 10 -13.669 0.508 -4.744 1.00 1.01 C ATOM 164 O ALA A 10 -14.472 1.289 -5.253 1.00 1.28 O ATOM 165 CB ALA A 10 -13.025 -1.397 -6.232 1.00 0.88 C ATOM 0 H ALA A 10 -10.945 -1.289 -4.910 1.00 0.62 H new ATOM 0 HA ALA A 10 -12.274 0.605 -6.351 1.00 0.86 H new ATOM 0 HB1 ALA A 10 -13.911 -1.192 -6.832 1.00 0.88 H new ATOM 0 HB2 ALA A 10 -12.237 -1.794 -6.872 1.00 0.88 H new ATOM 0 HB3 ALA A 10 -13.270 -2.129 -5.462 1.00 0.88 H new ATOM 171 N MET A 11 -13.717 0.155 -3.463 1.00 0.97 N ATOM 172 CA MET A 11 -14.742 0.678 -2.566 1.00 1.25 C ATOM 173 C MET A 11 -14.344 2.047 -2.021 1.00 1.40 C ATOM 174 O MET A 11 -15.201 2.862 -1.678 1.00 1.84 O ATOM 175 CB MET A 11 -14.981 -0.292 -1.407 1.00 1.39 C ATOM 176 CG MET A 11 -15.302 -1.709 -1.853 1.00 2.07 C ATOM 177 SD MET A 11 -16.645 -2.453 -0.907 1.00 2.63 S ATOM 178 CE MET A 11 -17.919 -2.567 -2.161 1.00 3.15 C ATOM 0 H MET A 11 -13.060 -0.489 -3.024 1.00 0.97 H new ATOM 0 HA MET A 11 -15.664 0.787 -3.137 1.00 1.25 H new ATOM 0 HB2 MET A 11 -14.095 -0.312 -0.773 1.00 1.39 H new ATOM 0 HB3 MET A 11 -15.802 0.082 -0.795 1.00 1.39 H new ATOM 0 HG2 MET A 11 -15.569 -1.700 -2.910 1.00 2.07 H new ATOM 0 HG3 MET A 11 -14.409 -2.327 -1.755 1.00 2.07 H new ATOM 0 HE1 MET A 11 -18.817 -3.009 -1.729 1.00 3.15 H new ATOM 0 HE2 MET A 11 -18.150 -1.570 -2.536 1.00 3.15 H new ATOM 0 HE3 MET A 11 -17.566 -3.191 -2.982 1.00 3.15 H new ATOM 188 N CYS A 12 -13.041 2.293 -1.945 1.00 1.19 N ATOM 189 CA CYS A 12 -12.529 3.563 -1.441 1.00 1.37 C ATOM 190 C CYS A 12 -13.120 4.737 -2.214 1.00 1.77 C ATOM 191 O CYS A 12 -13.532 4.592 -3.365 1.00 2.20 O ATOM 192 CB CYS A 12 -11.003 3.592 -1.532 1.00 1.23 C ATOM 193 SG CYS A 12 -10.251 5.135 -0.923 1.00 1.13 S ATOM 0 H CYS A 12 -12.319 1.630 -2.226 1.00 1.19 H new ATOM 0 HA CYS A 12 -12.826 3.656 -0.396 1.00 1.37 H new ATOM 0 HB2 CYS A 12 -10.600 2.755 -0.963 1.00 1.23 H new ATOM 0 HB3 CYS A 12 -10.709 3.442 -2.571 1.00 1.23 H new ATOM 198 N GLY A 13 -13.158 5.900 -1.574 1.00 2.22 N ATOM 199 CA GLY A 13 -13.699 7.085 -2.212 1.00 2.68 C ATOM 200 C GLY A 13 -14.281 8.063 -1.210 1.00 2.90 C ATOM 201 O GLY A 13 -15.500 8.186 -1.088 1.00 3.39 O ATOM 0 H GLY A 13 -12.823 6.043 -0.621 1.00 2.22 H new ATOM 0 HA2 GLY A 13 -12.913 7.578 -2.783 1.00 2.68 H new ATOM 0 HA3 GLY A 13 -14.473 6.792 -2.922 1.00 2.68 H new ATOM 205 N ALA A 14 -13.407 8.756 -0.489 1.00 2.98 N ATOM 206 CA ALA A 14 -13.838 9.725 0.511 1.00 3.53 C ATOM 207 C ALA A 14 -12.788 10.813 0.716 1.00 3.27 C ATOM 208 O ALA A 14 -12.528 11.236 1.843 1.00 3.62 O ATOM 209 CB ALA A 14 -14.136 9.023 1.827 1.00 4.39 C ATOM 0 H ALA A 14 -12.395 8.665 -0.579 1.00 2.98 H new ATOM 0 HA ALA A 14 -14.748 10.203 0.149 1.00 3.53 H new ATOM 0 HB1 ALA A 14 -14.457 9.757 2.566 1.00 4.39 H new ATOM 0 HB2 ALA A 14 -14.928 8.289 1.677 1.00 4.39 H new ATOM 0 HB3 ALA A 14 -13.237 8.519 2.182 1.00 4.39 H new ATOM 215 N GLY A 15 -12.188 11.265 -0.381 1.00 3.16 N ATOM 216 CA GLY A 15 -11.175 12.302 -0.299 1.00 3.15 C ATOM 217 C GLY A 15 -10.055 11.951 0.662 1.00 2.57 C ATOM 218 O GLY A 15 -9.813 10.777 0.942 1.00 2.77 O ATOM 0 H GLY A 15 -12.385 10.932 -1.325 1.00 3.16 H new ATOM 0 HA2 GLY A 15 -10.757 12.475 -1.291 1.00 3.15 H new ATOM 0 HA3 GLY A 15 -11.641 13.235 0.018 1.00 3.15 H new ATOM 222 N TYR A 16 -9.369 12.971 1.166 1.00 2.43 N ATOM 223 CA TYR A 16 -8.267 12.765 2.101 1.00 2.32 C ATOM 224 C TYR A 16 -8.683 11.837 3.237 1.00 1.87 C ATOM 225 O TYR A 16 -9.814 11.898 3.720 1.00 2.48 O ATOM 226 CB TYR A 16 -7.795 14.105 2.667 1.00 3.19 C ATOM 227 CG TYR A 16 -8.856 14.838 3.455 1.00 4.03 C ATOM 228 CD1 TYR A 16 -9.299 14.352 4.680 1.00 4.58 C ATOM 229 CD2 TYR A 16 -9.417 16.014 2.975 1.00 4.63 C ATOM 230 CE1 TYR A 16 -10.271 15.019 5.403 1.00 5.66 C ATOM 231 CE2 TYR A 16 -10.389 16.686 3.692 1.00 5.66 C ATOM 232 CZ TYR A 16 -10.809 16.186 4.907 1.00 6.16 C ATOM 233 OH TYR A 16 -11.780 16.851 5.620 1.00 7.33 O ATOM 0 H TYR A 16 -9.556 13.949 0.943 1.00 2.43 H new ATOM 0 HA TYR A 16 -7.445 12.298 1.558 1.00 2.32 H new ATOM 0 HB2 TYR A 16 -6.931 13.934 3.309 1.00 3.19 H new ATOM 0 HB3 TYR A 16 -7.462 14.739 1.846 1.00 3.19 H new ATOM 0 HD1 TYR A 16 -8.877 13.439 5.073 1.00 4.58 H new ATOM 0 HD2 TYR A 16 -9.088 16.410 2.026 1.00 4.63 H new ATOM 0 HE1 TYR A 16 -10.607 14.627 6.352 1.00 5.66 H new ATOM 0 HE2 TYR A 16 -10.817 17.598 3.303 1.00 5.66 H new ATOM 0 HH TYR A 16 -12.051 17.656 5.131 1.00 7.33 H new ATOM 243 N ASP A 17 -7.762 10.976 3.660 1.00 1.46 N ATOM 244 CA ASP A 17 -8.036 10.036 4.741 1.00 1.20 C ATOM 245 C ASP A 17 -9.329 9.271 4.477 1.00 1.19 C ATOM 246 O ASP A 17 -10.162 9.111 5.370 1.00 1.55 O ATOM 247 CB ASP A 17 -8.127 10.773 6.078 1.00 1.67 C ATOM 248 CG ASP A 17 -6.785 11.311 6.534 1.00 2.26 C ATOM 249 OD1 ASP A 17 -5.760 10.650 6.273 1.00 2.70 O ATOM 250 OD2 ASP A 17 -6.761 12.395 7.155 1.00 2.92 O ATOM 0 H ASP A 17 -6.821 10.910 3.271 1.00 1.46 H new ATOM 0 HA ASP A 17 -7.214 9.322 4.787 1.00 1.20 H new ATOM 0 HB2 ASP A 17 -8.834 11.597 5.988 1.00 1.67 H new ATOM 0 HB3 ASP A 17 -8.521 10.097 6.837 1.00 1.67 H new ATOM 255 N SER A 18 -9.489 8.804 3.244 1.00 1.48 N ATOM 256 CA SER A 18 -10.679 8.057 2.851 1.00 2.08 C ATOM 257 C SER A 18 -10.988 6.949 3.850 1.00 1.51 C ATOM 258 O SER A 18 -12.142 6.551 4.014 1.00 1.78 O ATOM 259 CB SER A 18 -10.485 7.455 1.458 1.00 2.99 C ATOM 260 OG SER A 18 -10.531 8.479 0.466 1.00 3.78 O ATOM 0 H SER A 18 -8.807 8.930 2.496 1.00 1.48 H new ATOM 0 HA SER A 18 -11.521 8.750 2.834 1.00 2.08 H new ATOM 0 HB2 SER A 18 -9.529 6.935 1.409 1.00 2.99 H new ATOM 0 HB3 SER A 18 -11.261 6.715 1.263 1.00 2.99 H new ATOM 265 N GLY A 19 -9.951 6.447 4.511 1.00 0.91 N ATOM 266 CA GLY A 19 -10.134 5.383 5.479 1.00 0.58 C ATOM 267 C GLY A 19 -9.912 4.015 4.867 1.00 0.47 C ATOM 268 O GLY A 19 -9.355 3.122 5.507 1.00 0.76 O ATOM 0 H GLY A 19 -8.987 6.758 4.393 1.00 0.91 H new ATOM 0 HA2 GLY A 19 -9.442 5.525 6.309 1.00 0.58 H new ATOM 0 HA3 GLY A 19 -11.142 5.437 5.891 1.00 0.58 H new ATOM 272 N THR A 20 -10.343 3.853 3.619 1.00 0.54 N ATOM 273 CA THR A 20 -10.184 2.589 2.911 1.00 0.59 C ATOM 274 C THR A 20 -8.870 2.571 2.137 1.00 0.47 C ATOM 275 O THR A 20 -8.150 1.573 2.137 1.00 0.57 O ATOM 276 CB THR A 20 -11.357 2.362 1.954 1.00 0.90 C ATOM 277 OG1 THR A 20 -12.534 2.971 2.452 1.00 1.07 O ATOM 278 CG2 THR A 20 -11.662 0.899 1.717 1.00 1.11 C ATOM 0 H THR A 20 -10.806 4.583 3.078 1.00 0.54 H new ATOM 0 HA THR A 20 -10.168 1.785 3.647 1.00 0.59 H new ATOM 0 HB THR A 20 -11.050 2.810 1.009 1.00 0.90 H new ATOM 0 HG1 THR A 20 -13.272 2.817 1.826 1.00 1.07 H new ATOM 0 HG21 THR A 20 -12.503 0.809 1.030 1.00 1.11 H new ATOM 0 HG22 THR A 20 -10.788 0.410 1.286 1.00 1.11 H new ATOM 0 HG23 THR A 20 -11.914 0.422 2.664 1.00 1.11 H new ATOM 286 N CYS A 21 -8.562 3.687 1.483 1.00 0.52 N ATOM 287 CA CYS A 21 -7.333 3.804 0.710 1.00 0.61 C ATOM 288 C CYS A 21 -6.117 3.761 1.629 1.00 0.48 C ATOM 289 O CYS A 21 -5.187 2.985 1.408 1.00 0.66 O ATOM 290 CB CYS A 21 -7.332 5.106 -0.095 1.00 0.85 C ATOM 291 SG CYS A 21 -8.343 5.045 -1.609 1.00 1.24 S ATOM 0 H CYS A 21 -9.147 4.522 1.474 1.00 0.52 H new ATOM 0 HA CYS A 21 -7.281 2.962 0.020 1.00 0.61 H new ATOM 0 HB2 CYS A 21 -7.696 5.914 0.540 1.00 0.85 H new ATOM 0 HB3 CYS A 21 -6.305 5.352 -0.366 1.00 0.85 H new ATOM 296 N ASP A 22 -6.137 4.595 2.662 1.00 0.34 N ATOM 297 CA ASP A 22 -5.040 4.651 3.621 1.00 0.44 C ATOM 298 C ASP A 22 -4.777 3.273 4.218 1.00 0.43 C ATOM 299 O ASP A 22 -3.628 2.864 4.376 1.00 0.67 O ATOM 300 CB ASP A 22 -5.358 5.652 4.733 1.00 0.61 C ATOM 301 CG ASP A 22 -4.193 5.850 5.684 1.00 1.06 C ATOM 302 OD1 ASP A 22 -3.246 5.036 5.639 1.00 1.39 O ATOM 303 OD2 ASP A 22 -4.229 6.818 6.472 1.00 1.67 O ATOM 0 H ASP A 22 -6.901 5.242 2.857 1.00 0.34 H new ATOM 0 HA ASP A 22 -4.143 4.979 3.096 1.00 0.44 H new ATOM 0 HB2 ASP A 22 -5.628 6.610 4.289 1.00 0.61 H new ATOM 0 HB3 ASP A 22 -6.226 5.305 5.293 1.00 0.61 H new ATOM 308 N TYR A 23 -5.851 2.561 4.544 1.00 0.36 N ATOM 309 CA TYR A 23 -5.735 1.227 5.119 1.00 0.52 C ATOM 310 C TYR A 23 -5.133 0.260 4.106 1.00 0.51 C ATOM 311 O TYR A 23 -4.113 -0.376 4.372 1.00 0.64 O ATOM 312 CB TYR A 23 -7.104 0.724 5.576 1.00 0.74 C ATOM 313 CG TYR A 23 -7.082 0.063 6.936 1.00 1.01 C ATOM 314 CD1 TYR A 23 -7.209 0.817 8.096 1.00 1.38 C ATOM 315 CD2 TYR A 23 -6.934 -1.313 7.059 1.00 1.36 C ATOM 316 CE1 TYR A 23 -7.188 0.217 9.341 1.00 1.68 C ATOM 317 CE2 TYR A 23 -6.913 -1.919 8.300 1.00 1.64 C ATOM 318 CZ TYR A 23 -7.040 -1.150 9.437 1.00 1.66 C ATOM 319 OH TYR A 23 -7.019 -1.750 10.676 1.00 2.01 O ATOM 0 H TYR A 23 -6.810 2.886 4.420 1.00 0.36 H new ATOM 0 HA TYR A 23 -5.074 1.282 5.984 1.00 0.52 H new ATOM 0 HB2 TYR A 23 -7.801 1.562 5.600 1.00 0.74 H new ATOM 0 HB3 TYR A 23 -7.485 0.014 4.842 1.00 0.74 H new ATOM 0 HD1 TYR A 23 -7.326 1.888 8.024 1.00 1.38 H new ATOM 0 HD2 TYR A 23 -6.834 -1.918 6.170 1.00 1.36 H new ATOM 0 HE1 TYR A 23 -7.287 0.816 10.234 1.00 1.68 H new ATOM 0 HE2 TYR A 23 -6.798 -2.990 8.379 1.00 1.64 H new ATOM 0 HH TYR A 23 -6.909 -2.718 10.569 1.00 2.01 H new ATOM 329 N MET A 24 -5.768 0.157 2.941 1.00 0.59 N ATOM 330 CA MET A 24 -5.294 -0.724 1.882 1.00 0.77 C ATOM 331 C MET A 24 -3.795 -0.564 1.663 1.00 0.65 C ATOM 332 O MET A 24 -3.021 -1.492 1.873 1.00 0.72 O ATOM 333 CB MET A 24 -6.034 -0.413 0.584 1.00 1.07 C ATOM 334 CG MET A 24 -6.647 -1.633 -0.071 1.00 1.89 C ATOM 335 SD MET A 24 -5.652 -2.273 -1.431 1.00 2.84 S ATOM 336 CE MET A 24 -5.420 -0.790 -2.407 1.00 3.89 C ATOM 0 H MET A 24 -6.615 0.676 2.708 1.00 0.59 H new ATOM 0 HA MET A 24 -5.490 -1.753 2.183 1.00 0.77 H new ATOM 0 HB2 MET A 24 -6.821 0.313 0.789 1.00 1.07 H new ATOM 0 HB3 MET A 24 -5.342 0.056 -0.116 1.00 1.07 H new ATOM 0 HG2 MET A 24 -6.776 -2.415 0.677 1.00 1.89 H new ATOM 0 HG3 MET A 24 -7.640 -1.380 -0.442 1.00 1.89 H new ATOM 0 HE1 MET A 24 -5.674 -0.995 -3.447 1.00 3.89 H new ATOM 0 HE2 MET A 24 -6.065 0.001 -2.025 1.00 3.89 H new ATOM 0 HE3 MET A 24 -4.379 -0.472 -2.344 1.00 3.89 H new ATOM 346 N TYR A 25 -3.401 0.626 1.233 1.00 0.67 N ATOM 347 CA TYR A 25 -2.002 0.927 0.974 1.00 0.82 C ATOM 348 C TYR A 25 -1.108 0.481 2.128 1.00 0.67 C ATOM 349 O TYR A 25 -0.271 -0.408 1.971 1.00 0.70 O ATOM 350 CB TYR A 25 -1.837 2.428 0.737 1.00 1.04 C ATOM 351 CG TYR A 25 -0.702 2.782 -0.195 1.00 1.51 C ATOM 352 CD1 TYR A 25 0.484 2.060 -0.178 1.00 1.93 C ATOM 353 CD2 TYR A 25 -0.814 3.837 -1.092 1.00 1.87 C ATOM 354 CE1 TYR A 25 1.527 2.378 -1.026 1.00 2.36 C ATOM 355 CE2 TYR A 25 0.225 4.163 -1.944 1.00 2.36 C ATOM 356 CZ TYR A 25 1.383 3.438 -1.916 1.00 2.49 C ATOM 357 OH TYR A 25 2.428 3.751 -2.754 1.00 3.00 O ATOM 0 H TYR A 25 -4.037 1.404 1.055 1.00 0.67 H new ATOM 0 HA TYR A 25 -1.696 0.376 0.085 1.00 0.82 H new ATOM 0 HB2 TYR A 25 -2.766 2.825 0.328 1.00 1.04 H new ATOM 0 HB3 TYR A 25 -1.674 2.921 1.695 1.00 1.04 H new ATOM 0 HD1 TYR A 25 0.593 1.235 0.511 1.00 1.93 H new ATOM 0 HD2 TYR A 25 -1.728 4.412 -1.124 1.00 1.87 H new ATOM 0 HE1 TYR A 25 2.445 1.810 -0.999 1.00 2.36 H new ATOM 0 HE2 TYR A 25 0.121 4.990 -2.631 1.00 2.36 H new ATOM 0 HH TYR A 25 2.178 4.513 -3.318 1.00 3.00 H new ATOM 367 N SER A 26 -1.286 1.108 3.286 1.00 0.66 N ATOM 368 CA SER A 26 -0.490 0.786 4.466 1.00 0.76 C ATOM 369 C SER A 26 -0.459 -0.717 4.731 1.00 0.64 C ATOM 370 O SER A 26 0.544 -1.252 5.202 1.00 0.98 O ATOM 371 CB SER A 26 -1.039 1.517 5.692 1.00 0.92 C ATOM 372 OG SER A 26 0.008 2.079 6.464 1.00 1.33 O ATOM 0 H SER A 26 -1.976 1.844 3.433 1.00 0.66 H new ATOM 0 HA SER A 26 0.531 1.116 4.274 1.00 0.76 H new ATOM 0 HB2 SER A 26 -1.723 2.304 5.374 1.00 0.92 H new ATOM 0 HB3 SER A 26 -1.615 0.823 6.305 1.00 0.92 H new ATOM 0 HG SER A 26 -0.370 2.542 7.241 1.00 1.33 H new ATOM 378 N HIS A 27 -1.565 -1.394 4.438 1.00 0.38 N ATOM 379 CA HIS A 27 -1.659 -2.834 4.661 1.00 0.53 C ATOM 380 C HIS A 27 -1.047 -3.621 3.507 1.00 0.44 C ATOM 381 O HIS A 27 -0.013 -4.270 3.663 1.00 0.56 O ATOM 382 CB HIS A 27 -3.119 -3.244 4.853 1.00 0.80 C ATOM 383 CG HIS A 27 -3.285 -4.623 5.411 1.00 1.28 C ATOM 384 ND1 HIS A 27 -3.007 -5.765 4.689 1.00 1.97 N ATOM 385 CD2 HIS A 27 -3.703 -5.042 6.629 1.00 1.90 C ATOM 386 CE1 HIS A 27 -3.248 -6.826 5.439 1.00 2.28 C ATOM 387 NE2 HIS A 27 -3.670 -6.414 6.619 1.00 2.22 N ATOM 0 H HIS A 27 -2.407 -0.971 4.047 1.00 0.38 H new ATOM 0 HA HIS A 27 -1.095 -3.067 5.564 1.00 0.53 H new ATOM 0 HB2 HIS A 27 -3.604 -2.530 5.520 1.00 0.80 H new ATOM 0 HB3 HIS A 27 -3.634 -3.185 3.894 1.00 0.80 H new ATOM 0 HD2 HIS A 27 -4.006 -4.414 7.454 1.00 1.90 H new ATOM 0 HE1 HIS A 27 -3.121 -7.855 5.137 1.00 2.28 H new ATOM 0 HE2 HIS A 27 -3.930 -7.018 7.399 1.00 2.22 H new ATOM 396 N CYS A 28 -1.696 -3.562 2.351 1.00 0.44 N ATOM 397 CA CYS A 28 -1.230 -4.269 1.163 1.00 0.55 C ATOM 398 C CYS A 28 0.271 -4.076 0.955 1.00 0.55 C ATOM 399 O CYS A 28 0.991 -5.025 0.643 1.00 0.81 O ATOM 400 CB CYS A 28 -1.995 -3.777 -0.065 1.00 0.70 C ATOM 401 SG CYS A 28 -2.184 -5.024 -1.381 1.00 0.99 S ATOM 0 H CYS A 28 -2.553 -3.028 2.210 1.00 0.44 H new ATOM 0 HA CYS A 28 -1.416 -5.334 1.306 1.00 0.55 H new ATOM 0 HB2 CYS A 28 -2.984 -3.443 0.248 1.00 0.70 H new ATOM 0 HB3 CYS A 28 -1.480 -2.908 -0.475 1.00 0.70 H new ATOM 406 N PHE A 29 0.735 -2.843 1.126 1.00 0.57 N ATOM 407 CA PHE A 29 2.150 -2.528 0.956 1.00 0.80 C ATOM 408 C PHE A 29 2.921 -2.760 2.249 1.00 1.35 C ATOM 409 O PHE A 29 4.124 -3.024 2.229 1.00 2.07 O ATOM 410 CB PHE A 29 2.321 -1.078 0.500 1.00 1.15 C ATOM 411 CG PHE A 29 1.757 -0.806 -0.865 1.00 1.54 C ATOM 412 CD1 PHE A 29 0.389 -0.851 -1.085 1.00 2.07 C ATOM 413 CD2 PHE A 29 2.594 -0.508 -1.929 1.00 1.95 C ATOM 414 CE1 PHE A 29 -0.133 -0.601 -2.341 1.00 2.69 C ATOM 415 CE2 PHE A 29 2.076 -0.258 -3.186 1.00 2.52 C ATOM 416 CZ PHE A 29 0.713 -0.302 -3.393 1.00 2.80 C ATOM 0 H PHE A 29 0.153 -2.045 1.382 1.00 0.57 H new ATOM 0 HA PHE A 29 2.553 -3.192 0.191 1.00 0.80 H new ATOM 0 HB2 PHE A 29 1.837 -0.420 1.222 1.00 1.15 H new ATOM 0 HB3 PHE A 29 3.382 -0.828 0.502 1.00 1.15 H new ATOM 0 HD1 PHE A 29 -0.276 -1.084 -0.267 1.00 2.07 H new ATOM 0 HD2 PHE A 29 3.662 -0.471 -1.774 1.00 1.95 H new ATOM 0 HE1 PHE A 29 -1.201 -0.639 -2.500 1.00 2.69 H new ATOM 0 HE2 PHE A 29 2.739 -0.028 -4.007 1.00 2.52 H new ATOM 0 HZ PHE A 29 0.308 -0.103 -4.374 1.00 2.80 H new ATOM 426 N GLY A 30 2.221 -2.660 3.371 1.00 1.83 N ATOM 427 CA GLY A 30 2.852 -2.861 4.662 1.00 2.60 C ATOM 428 C GLY A 30 3.492 -1.596 5.201 1.00 3.07 C ATOM 429 O GLY A 30 3.735 -0.649 4.454 1.00 3.23 O ATOM 0 H GLY A 30 1.225 -2.443 3.411 1.00 1.83 H new ATOM 0 HA2 GLY A 30 2.109 -3.219 5.374 1.00 2.60 H new ATOM 0 HA3 GLY A 30 3.611 -3.639 4.574 1.00 2.60 H new ATOM 433 N ILE A 31 3.765 -1.582 6.503 1.00 3.82 N ATOM 434 CA ILE A 31 4.380 -0.426 7.144 1.00 4.58 C ATOM 435 C ILE A 31 5.898 -0.558 7.174 1.00 5.10 C ATOM 436 O ILE A 31 6.499 -0.682 8.241 1.00 5.86 O ATOM 437 CB ILE A 31 3.865 -0.242 8.584 1.00 5.44 C ATOM 438 CG1 ILE A 31 2.337 -0.194 8.604 1.00 5.76 C ATOM 439 CG2 ILE A 31 4.446 1.022 9.198 1.00 5.90 C ATOM 440 CD1 ILE A 31 1.750 -0.216 9.999 1.00 6.75 C ATOM 0 H ILE A 31 3.569 -2.359 7.134 1.00 3.82 H new ATOM 0 HA ILE A 31 4.104 0.447 6.553 1.00 4.58 H new ATOM 0 HB ILE A 31 4.190 -1.096 9.179 1.00 5.44 H new ATOM 0 HG12 ILE A 31 2.003 0.709 8.092 1.00 5.76 H new ATOM 0 HG13 ILE A 31 1.947 -1.042 8.041 1.00 5.76 H new ATOM 0 HG21 ILE A 31 4.072 1.137 10.215 1.00 5.90 H new ATOM 0 HG22 ILE A 31 5.534 0.951 9.217 1.00 5.90 H new ATOM 0 HG23 ILE A 31 4.149 1.885 8.602 1.00 5.90 H new ATOM 0 HD11 ILE A 31 0.662 -0.180 9.937 1.00 6.75 H new ATOM 0 HD12 ILE A 31 2.054 -1.131 10.507 1.00 6.75 H new ATOM 0 HD13 ILE A 31 2.110 0.647 10.559 1.00 6.75 H new ATOM 452 N LYS A 32 6.514 -0.528 5.997 1.00 5.03 N ATOM 453 CA LYS A 32 7.963 -0.644 5.889 1.00 5.84 C ATOM 454 C LYS A 32 8.473 -1.847 6.677 1.00 6.27 C ATOM 455 O LYS A 32 8.807 -1.732 7.857 1.00 6.84 O ATOM 456 CB LYS A 32 8.635 0.634 6.392 1.00 6.18 C ATOM 457 CG LYS A 32 10.043 0.832 5.856 1.00 6.74 C ATOM 458 CD LYS A 32 10.246 2.242 5.327 1.00 7.41 C ATOM 459 CE LYS A 32 11.712 2.517 5.027 1.00 8.08 C ATOM 460 NZ LYS A 32 12.028 2.330 3.584 1.00 8.71 N ATOM 0 H LYS A 32 6.032 -0.424 5.104 1.00 5.03 H new ATOM 0 HA LYS A 32 8.215 -0.789 4.838 1.00 5.84 H new ATOM 0 HB2 LYS A 32 8.024 1.491 6.110 1.00 6.18 H new ATOM 0 HB3 LYS A 32 8.670 0.612 7.481 1.00 6.18 H new ATOM 0 HG2 LYS A 32 10.766 0.632 6.647 1.00 6.74 H new ATOM 0 HG3 LYS A 32 10.235 0.113 5.060 1.00 6.74 H new ATOM 0 HD2 LYS A 32 9.656 2.381 4.421 1.00 7.41 H new ATOM 0 HD3 LYS A 32 9.881 2.963 6.059 1.00 7.41 H new ATOM 0 HE2 LYS A 32 11.958 3.537 5.323 1.00 8.08 H new ATOM 0 HE3 LYS A 32 12.336 1.852 5.624 1.00 8.08 H new ATOM 0 HZ1 LYS A 32 13.036 2.527 3.421 1.00 8.71 H new ATOM 0 HZ2 LYS A 32 11.817 1.350 3.307 1.00 8.71 H new ATOM 0 HZ3 LYS A 32 11.452 2.982 3.015 1.00 8.71 H new ATOM 474 N HIS A 33 8.530 -2.999 6.017 1.00 6.34 N ATOM 475 CA HIS A 33 8.999 -4.224 6.655 1.00 7.06 C ATOM 476 C HIS A 33 10.423 -4.555 6.220 1.00 7.27 C ATOM 477 O HIS A 33 10.796 -5.724 6.124 1.00 7.87 O ATOM 478 CB HIS A 33 8.067 -5.388 6.315 1.00 7.69 C ATOM 479 CG HIS A 33 7.992 -5.686 4.850 1.00 8.14 C ATOM 480 ND1 HIS A 33 6.964 -5.247 4.044 1.00 8.85 N ATOM 481 CD2 HIS A 33 8.829 -6.383 4.043 1.00 8.27 C ATOM 482 CE1 HIS A 33 7.170 -5.661 2.806 1.00 9.33 C ATOM 483 NE2 HIS A 33 8.294 -6.352 2.779 1.00 9.02 N ATOM 0 H HIS A 33 8.257 -3.110 5.040 1.00 6.34 H new ATOM 0 HA HIS A 33 8.996 -4.066 7.734 1.00 7.06 H new ATOM 0 HB2 HIS A 33 8.406 -6.280 6.842 1.00 7.69 H new ATOM 0 HB3 HIS A 33 7.066 -5.161 6.683 1.00 7.69 H new ATOM 0 HD2 HIS A 33 9.746 -6.871 4.339 1.00 8.27 H new ATOM 0 HE1 HIS A 33 6.527 -5.467 1.960 1.00 9.33 H new ATOM 0 HE2 HIS A 33 8.700 -6.792 1.953 1.00 9.02 H new ATOM 492 N HIS A 34 11.212 -3.520 5.955 1.00 7.06 N ATOM 493 CA HIS A 34 12.594 -3.705 5.530 1.00 7.55 C ATOM 494 C HIS A 34 13.293 -2.364 5.342 1.00 8.06 C ATOM 495 O HIS A 34 13.809 -2.068 4.263 1.00 8.01 O ATOM 496 CB HIS A 34 12.643 -4.506 4.228 1.00 7.41 C ATOM 497 CG HIS A 34 11.645 -4.051 3.209 1.00 7.42 C ATOM 498 ND1 HIS A 34 10.813 -4.757 2.407 1.00 7.57 N flip ATOM 499 CD2 HIS A 34 11.418 -2.722 2.917 1.00 7.64 C flip ATOM 500 CE1 HIS A 34 10.107 -3.850 1.655 1.00 7.85 C flip ATOM 501 NE2 HIS A 34 10.490 -2.630 1.983 1.00 7.90 N flip ATOM 0 H HIS A 34 10.919 -2.546 6.027 1.00 7.06 H new ATOM 0 HA HIS A 34 13.117 -4.257 6.311 1.00 7.55 H new ATOM 0 HB2 HIS A 34 13.644 -4.432 3.803 1.00 7.41 H new ATOM 0 HB3 HIS A 34 12.468 -5.558 4.451 1.00 7.41 H new ATOM 0 HD2 HIS A 34 11.921 -1.887 3.381 1.00 7.64 H new ATOM 0 HE1 HIS A 34 9.359 -4.095 0.915 1.00 7.85 H new ATOM 0 HE2 HIS A 34 10.130 -1.764 1.583 1.00 7.90 H new ATOM 510 N SER A 35 13.311 -1.556 6.397 1.00 8.79 N ATOM 511 CA SER A 35 13.949 -0.246 6.345 1.00 9.54 C ATOM 512 C SER A 35 15.457 -0.387 6.153 1.00 10.19 C ATOM 513 O SER A 35 16.212 -0.460 7.121 1.00 10.62 O ATOM 514 CB SER A 35 13.658 0.538 7.626 1.00 10.04 C ATOM 515 OG SER A 35 14.057 1.892 7.497 1.00 10.36 O ATOM 0 H SER A 35 12.891 -1.785 7.298 1.00 8.79 H new ATOM 0 HA SER A 35 13.539 0.299 5.494 1.00 9.54 H new ATOM 0 HB2 SER A 35 12.593 0.489 7.852 1.00 10.04 H new ATOM 0 HB3 SER A 35 14.183 0.079 8.464 1.00 10.04 H new ATOM 0 HG SER A 35 13.859 2.372 8.328 1.00 10.36 H new ATOM 521 N SER A 36 15.885 -0.427 4.896 1.00 10.46 N ATOM 522 CA SER A 36 17.303 -0.562 4.576 1.00 11.28 C ATOM 523 C SER A 36 17.876 -1.839 5.180 1.00 11.90 C ATOM 524 O SER A 36 17.161 -2.610 5.822 1.00 12.39 O ATOM 525 CB SER A 36 18.081 0.652 5.087 1.00 11.63 C ATOM 526 OG SER A 36 19.459 0.544 4.772 1.00 11.75 O ATOM 0 H SER A 36 15.272 -0.368 4.083 1.00 10.46 H new ATOM 0 HA SER A 36 17.402 -0.617 3.492 1.00 11.28 H new ATOM 0 HB2 SER A 36 17.674 1.561 4.645 1.00 11.63 H new ATOM 0 HB3 SER A 36 17.957 0.739 6.166 1.00 11.63 H new ATOM 0 HG SER A 36 19.934 1.333 5.108 1.00 11.75 H new ATOM 532 N GLY A 37 19.169 -2.060 4.970 1.00 12.07 N ATOM 533 CA GLY A 37 19.816 -3.246 5.500 1.00 12.84 C ATOM 534 C GLY A 37 20.983 -3.700 4.645 1.00 13.27 C ATOM 535 O GLY A 37 22.073 -3.135 4.719 1.00 13.38 O ATOM 0 H GLY A 37 19.781 -1.438 4.442 1.00 12.07 H new ATOM 0 HA2 GLY A 37 20.168 -3.043 6.512 1.00 12.84 H new ATOM 0 HA3 GLY A 37 19.087 -4.053 5.572 1.00 12.84 H new ATOM 539 N SER A 38 20.751 -4.724 3.831 1.00 13.68 N ATOM 540 CA SER A 38 21.790 -5.256 2.958 1.00 14.29 C ATOM 541 C SER A 38 21.192 -6.172 1.896 1.00 14.83 C ATOM 542 O SER A 38 21.022 -7.371 2.120 1.00 15.12 O ATOM 543 CB SER A 38 22.834 -6.018 3.775 1.00 14.70 C ATOM 544 OG SER A 38 23.809 -6.609 2.934 1.00 14.95 O ATOM 0 H SER A 38 19.853 -5.202 3.758 1.00 13.68 H new ATOM 0 HA SER A 38 22.273 -4.416 2.458 1.00 14.29 H new ATOM 0 HB2 SER A 38 23.318 -5.338 4.476 1.00 14.70 H new ATOM 0 HB3 SER A 38 22.344 -6.791 4.367 1.00 14.70 H new ATOM 0 HG SER A 38 24.465 -7.089 3.481 1.00 14.95 H new ATOM 550 N SER A 39 20.871 -5.600 0.741 1.00 15.11 N ATOM 551 CA SER A 39 20.288 -6.367 -0.354 1.00 15.78 C ATOM 552 C SER A 39 20.301 -5.563 -1.650 1.00 16.45 C ATOM 553 O SER A 39 19.468 -4.679 -1.850 1.00 17.13 O ATOM 554 CB SER A 39 18.857 -6.780 -0.010 1.00 15.99 C ATOM 555 OG SER A 39 18.178 -7.271 -1.153 1.00 16.04 O ATOM 0 H SER A 39 21.004 -4.609 0.539 1.00 15.11 H new ATOM 0 HA SER A 39 20.892 -7.263 -0.498 1.00 15.78 H new ATOM 0 HB2 SER A 39 18.873 -7.547 0.764 1.00 15.99 H new ATOM 0 HB3 SER A 39 18.317 -5.926 0.398 1.00 15.99 H new ATOM 0 HG SER A 39 17.779 -6.522 -1.643 1.00 16.04 H new ATOM 561 N SER A 40 21.248 -5.878 -2.527 1.00 16.39 N ATOM 562 CA SER A 40 21.364 -5.186 -3.804 1.00 17.15 C ATOM 563 C SER A 40 20.035 -5.197 -4.550 1.00 17.58 C ATOM 564 O SER A 40 19.746 -4.297 -5.338 1.00 18.09 O ATOM 565 CB SER A 40 22.450 -5.836 -4.664 1.00 17.23 C ATOM 566 OG SER A 40 22.624 -7.200 -4.321 1.00 16.99 O ATOM 0 H SER A 40 21.945 -6.607 -2.377 1.00 16.39 H new ATOM 0 HA SER A 40 21.640 -4.151 -3.604 1.00 17.15 H new ATOM 0 HB2 SER A 40 22.182 -5.754 -5.717 1.00 17.23 H new ATOM 0 HB3 SER A 40 23.391 -5.302 -4.532 1.00 17.23 H new ATOM 0 HG SER A 40 23.322 -7.593 -4.886 1.00 16.99 H new ATOM 572 N TYR A 41 19.230 -6.224 -4.295 1.00 17.50 N ATOM 573 CA TYR A 41 17.930 -6.354 -4.942 1.00 18.04 C ATOM 574 C TYR A 41 16.856 -5.601 -4.163 1.00 18.43 C ATOM 575 O TYR A 41 16.852 -5.602 -2.932 1.00 18.38 O ATOM 576 CB TYR A 41 17.545 -7.829 -5.067 1.00 17.93 C ATOM 577 CG TYR A 41 18.291 -8.559 -6.160 1.00 18.01 C ATOM 578 CD1 TYR A 41 17.827 -8.550 -7.469 1.00 18.43 C ATOM 579 CD2 TYR A 41 19.461 -9.256 -5.883 1.00 17.81 C ATOM 580 CE1 TYR A 41 18.506 -9.216 -8.473 1.00 18.66 C ATOM 581 CE2 TYR A 41 20.145 -9.924 -6.881 1.00 18.05 C ATOM 582 CZ TYR A 41 19.664 -9.901 -8.173 1.00 18.48 C ATOM 583 OH TYR A 41 20.343 -10.564 -9.169 1.00 18.86 O ATOM 0 H TYR A 41 19.455 -6.977 -3.645 1.00 17.50 H new ATOM 0 HA TYR A 41 18.003 -5.918 -5.938 1.00 18.04 H new ATOM 0 HB2 TYR A 41 17.733 -8.327 -4.116 1.00 17.93 H new ATOM 0 HB3 TYR A 41 16.474 -7.901 -5.259 1.00 17.93 H new ATOM 0 HD1 TYR A 41 16.920 -8.014 -7.707 1.00 18.43 H new ATOM 0 HD2 TYR A 41 19.842 -9.276 -4.872 1.00 17.81 H new ATOM 0 HE1 TYR A 41 18.131 -9.200 -9.486 1.00 18.66 H new ATOM 0 HE2 TYR A 41 21.053 -10.462 -6.650 1.00 18.05 H new ATOM 0 HH TYR A 41 21.138 -10.995 -8.792 1.00 18.86 H new ATOM 593 N HIS A 42 15.947 -4.960 -4.889 1.00 18.95 N ATOM 594 CA HIS A 42 14.869 -4.202 -4.267 1.00 19.51 C ATOM 595 C HIS A 42 13.685 -5.107 -3.944 1.00 19.81 C ATOM 596 O HIS A 42 13.091 -5.011 -2.871 1.00 19.95 O ATOM 597 CB HIS A 42 14.421 -3.065 -5.186 1.00 19.72 C ATOM 598 CG HIS A 42 15.419 -1.955 -5.294 1.00 19.88 C ATOM 599 ND1 HIS A 42 15.427 -0.865 -4.450 1.00 20.27 N ATOM 600 CD2 HIS A 42 16.448 -1.769 -6.154 1.00 19.85 C ATOM 601 CE1 HIS A 42 16.417 -0.056 -4.786 1.00 20.46 C ATOM 602 NE2 HIS A 42 17.052 -0.583 -5.817 1.00 20.21 N ATOM 0 H HIS A 42 15.936 -4.950 -5.909 1.00 18.95 H new ATOM 0 HA HIS A 42 15.245 -3.780 -3.335 1.00 19.51 H new ATOM 0 HB2 HIS A 42 14.228 -3.467 -6.181 1.00 19.72 H new ATOM 0 HB3 HIS A 42 13.478 -2.661 -4.817 1.00 19.72 H new ATOM 0 HD2 HIS A 42 16.740 -2.431 -6.956 1.00 19.85 H new ATOM 0 HE1 HIS A 42 16.664 0.876 -4.300 1.00 20.46 H new ATOM 0 HE2 HIS A 42 17.860 -0.175 -6.287 1.00 20.21 H new ATOM 611 N CYS A 43 13.347 -5.983 -4.882 1.00 20.02 N ATOM 612 CA CYS A 43 12.234 -6.908 -4.701 1.00 20.46 C ATOM 613 C CYS A 43 10.917 -6.151 -4.561 1.00 20.82 C ATOM 614 O CYS A 43 9.867 -6.751 -4.325 1.00 21.10 O ATOM 615 CB CYS A 43 12.465 -7.783 -3.469 1.00 20.77 C ATOM 616 SG CYS A 43 13.487 -9.236 -3.780 1.00 20.91 S ATOM 0 H CYS A 43 13.828 -6.073 -5.777 1.00 20.02 H new ATOM 0 HA CYS A 43 12.176 -7.545 -5.584 1.00 20.46 H new ATOM 0 HB2 CYS A 43 12.935 -7.181 -2.692 1.00 20.77 H new ATOM 0 HB3 CYS A 43 11.500 -8.107 -3.081 1.00 20.77 H new TER 621 CYS A 43 HETATM 622 C1 NAG A 44 -9.366 8.529 -0.478 1.00 4.57 C HETATM 623 C2 NAG A 44 -9.724 9.377 -1.697 1.00 5.57 C HETATM 624 C3 NAG A 44 -8.497 10.151 -2.188 1.00 6.32 C HETATM 625 C4 NAG A 44 -7.239 9.289 -2.117 1.00 6.42 C HETATM 626 C5 NAG A 44 -6.917 8.934 -0.667 1.00 5.83 C HETATM 627 C6 NAG A 44 -5.837 9.814 -0.071 1.00 6.33 C HETATM 628 C7 NAG A 44 -10.656 9.062 -3.899 1.00 6.82 C HETATM 629 C8 NAG A 44 -11.168 8.108 -4.965 1.00 7.69 C HETATM 630 N2 NAG A 44 -10.224 8.528 -2.760 1.00 6.12 N HETATM 631 O3 NAG A 44 -8.314 11.301 -1.377 1.00 6.77 O HETATM 632 O4 NAG A 44 -7.435 8.098 -2.865 1.00 6.95 O HETATM 633 O5 NAG A 44 -8.140 9.075 0.193 1.00 4.92 O HETATM 634 O6 NAG A 44 -4.550 9.445 -0.543 1.00 6.78 O HETATM 635 O7 NAG A 44 -10.657 10.274 -4.110 1.00 7.06 O HETATM 0 HO6 NAG A 44 -3.874 10.031 -0.143 1.00 6.78 H new HETATM 0 HO4 NAG A 44 -7.720 7.378 -2.265 1.00 6.95 H new HETATM 0 HO3 NAG A 44 -7.528 11.798 -1.687 1.00 6.77 H new HETATM 0 HN2 NAG A 44 -10.245 7.516 -2.634 1.00 6.12 H new HETATM 0 H83 NAG A 44 -10.372 7.420 -5.251 1.00 7.69 H new HETATM 0 H82 NAG A 44 -12.012 7.542 -4.572 1.00 7.69 H new HETATM 0 H81 NAG A 44 -11.488 8.676 -5.839 1.00 7.69 H new HETATM 0 H62 NAG A 44 -6.034 10.856 -0.323 1.00 6.33 H new HETATM 0 H61 NAG A 44 -5.863 9.739 1.016 1.00 6.33 H new HETATM 0 H5 NAG A 44 -6.562 7.904 -0.686 1.00 5.83 H new HETATM 0 H4 NAG A 44 -6.404 9.852 -2.535 1.00 6.42 H new HETATM 0 H3 NAG A 44 -8.665 10.438 -3.226 1.00 6.32 H new HETATM 0 H2 NAG A 44 -10.498 10.089 -1.410 1.00 5.57 H new HETATM 650 C1 NAG A 45 12.315 -10.491 -4.330 1.00 21.52 C HETATM 651 C2 NAG A 45 12.656 -11.234 -5.619 1.00 21.83 C HETATM 652 C3 NAG A 45 11.612 -12.313 -5.896 1.00 22.45 C HETATM 653 C4 NAG A 45 11.503 -13.279 -4.721 1.00 22.86 C HETATM 654 C5 NAG A 45 11.185 -12.517 -3.438 1.00 22.57 C HETATM 655 C6 NAG A 45 11.144 -13.412 -2.214 1.00 23.05 C HETATM 656 C7 NAG A 45 13.828 -10.139 -7.421 1.00 21.59 C HETATM 657 C8 NAG A 45 13.802 -9.145 -8.570 1.00 21.51 C HETATM 658 N2 NAG A 45 12.704 -10.301 -6.729 1.00 21.61 N HETATM 659 O3 NAG A 45 11.986 -13.038 -7.057 1.00 22.79 O HETATM 660 O4 NAG A 45 10.479 -14.229 -4.977 1.00 23.54 O HETATM 661 O5 NAG A 45 12.218 -11.459 -3.189 1.00 21.93 O HETATM 662 O6 NAG A 45 12.106 -14.454 -2.306 1.00 23.26 O HETATM 663 O7 NAG A 45 14.863 -10.754 -7.165 1.00 21.74 O HETATM 0 HO6 NAG A 45 12.059 -15.015 -1.504 1.00 23.26 H new HETATM 0 HO4 NAG A 45 10.613 -15.016 -4.408 1.00 23.54 H new HETATM 0 HO3 NAG A 45 11.593 -13.935 -7.023 1.00 22.79 H new HETATM 0 HN2 NAG A 45 11.872 -9.767 -6.980 1.00 21.61 H new HETATM 0 H83 NAG A 45 13.054 -9.453 -9.301 1.00 21.51 H new HETATM 0 H82 NAG A 45 13.551 -8.155 -8.189 1.00 21.51 H new HETATM 0 H81 NAG A 45 14.782 -9.113 -9.046 1.00 21.51 H new HETATM 0 H62 NAG A 45 11.332 -12.818 -1.320 1.00 23.05 H new HETATM 0 H61 NAG A 45 10.148 -13.842 -2.108 1.00 23.05 H new HETATM 0 H5 NAG A 45 10.197 -12.081 -3.588 1.00 22.57 H new HETATM 0 H4 NAG A 45 12.456 -13.794 -4.599 1.00 22.86 H new HETATM 0 H3 NAG A 45 10.646 -11.830 -6.043 1.00 22.45 H new HETATM 0 H2 NAG A 45 13.632 -11.706 -5.505 1.00 21.83 H new