USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=21 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+ 156:sc= 0.0104 (180deg=0) 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 -104:sc= -1.14 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=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 180:sc= 0 (180deg=0) 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 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= -0.0605 X(o=-0.061,f=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.876 K(o=-0.88,f=-2.9) USER MOD Single : A 35 SER OG : rot 34:sc= 0.954 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 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HE2:sc= 0.0132 K(o=0.013,f=-3.6!) USER MOD Single : A 44 NAG O3 : rot 51:sc= 0.0117 USER MOD Single : A 44 NAG O4 : rot -127:sc= 1.12 USER MOD Single : A 44 NAG O6 : rot 180:sc= 0.851 USER MOD Single : A 45 NAG O3 : rot 148:sc=0.000743 USER MOD Single : A 45 NAG O4 : rot 160:sc= 0 USER MOD Single : A 45 NAG O6 : rot -22:sc= 0.429 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.639 -16.767 -4.516 1.00 7.40 N ATOM 2 CA LYS A 1 -8.111 -16.449 -3.143 1.00 6.96 C ATOM 3 C LYS A 1 -8.673 -15.032 -3.067 1.00 6.11 C ATOM 4 O LYS A 1 -8.572 -14.263 -4.024 1.00 5.55 O ATOM 5 CB LYS A 1 -6.935 -16.600 -2.175 1.00 7.04 C ATOM 6 CG LYS A 1 -7.109 -17.738 -1.183 1.00 7.45 C ATOM 7 CD LYS A 1 -5.943 -17.811 -0.209 1.00 7.94 C ATOM 8 CE LYS A 1 -6.406 -18.218 1.182 1.00 8.34 C ATOM 9 NZ LYS A 1 -5.262 -18.389 2.119 1.00 8.83 N ATOM 0 H1 LYS A 1 -6.923 -17.520 -4.471 1.00 7.40 H new ATOM 0 H2 LYS A 1 -8.442 -17.087 -5.094 1.00 7.40 H new ATOM 0 H3 LYS A 1 -7.221 -15.917 -4.945 1.00 7.40 H new ATOM 0 HA LYS A 1 -8.912 -17.137 -2.873 1.00 6.96 H new ATOM 0 HB2 LYS A 1 -6.022 -16.764 -2.748 1.00 7.04 H new ATOM 0 HB3 LYS A 1 -6.804 -15.667 -1.627 1.00 7.04 H new ATOM 0 HG2 LYS A 1 -8.038 -17.601 -0.630 1.00 7.45 H new ATOM 0 HG3 LYS A 1 -7.194 -18.682 -1.722 1.00 7.45 H new ATOM 0 HD2 LYS A 1 -5.207 -18.528 -0.573 1.00 7.94 H new ATOM 0 HD3 LYS A 1 -5.447 -16.842 -0.160 1.00 7.94 H new ATOM 0 HE2 LYS A 1 -7.087 -17.462 1.574 1.00 8.34 H new ATOM 0 HE3 LYS A 1 -6.967 -19.150 1.120 1.00 8.34 H new ATOM 0 HZ1 LYS A 1 -5.619 -18.666 3.056 1.00 8.83 H new ATOM 0 HZ2 LYS A 1 -4.625 -19.128 1.758 1.00 8.83 H new ATOM 0 HZ3 LYS A 1 -4.741 -17.492 2.199 1.00 8.83 H new ATOM 25 N PRO A 2 -9.272 -14.665 -1.922 1.00 6.13 N ATOM 26 CA PRO A 2 -9.849 -13.331 -1.724 1.00 5.47 C ATOM 27 C PRO A 2 -8.814 -12.227 -1.909 1.00 4.69 C ATOM 28 O PRO A 2 -7.611 -12.486 -1.922 1.00 4.93 O ATOM 29 CB PRO A 2 -10.345 -13.357 -0.275 1.00 5.96 C ATOM 30 CG PRO A 2 -10.489 -14.803 0.060 1.00 6.83 C ATOM 31 CD PRO A 2 -9.433 -15.518 -0.731 1.00 6.96 C ATOM 0 HA PRO A 2 -10.635 -13.119 -2.448 1.00 5.47 H new ATOM 0 HB2 PRO A 2 -9.637 -12.866 0.393 1.00 5.96 H new ATOM 0 HB3 PRO A 2 -11.295 -12.832 -0.174 1.00 5.96 H new ATOM 0 HG2 PRO A 2 -10.357 -14.971 1.129 1.00 6.83 H new ATOM 0 HG3 PRO A 2 -11.483 -15.166 -0.199 1.00 6.83 H new ATOM 0 HD2 PRO A 2 -8.502 -15.608 -0.171 1.00 6.96 H new ATOM 0 HD3 PRO A 2 -9.744 -16.528 -0.998 1.00 6.96 H new ATOM 39 N ALA A 3 -9.289 -10.994 -2.054 1.00 4.04 N ATOM 40 CA ALA A 3 -8.400 -9.854 -2.237 1.00 3.43 C ATOM 41 C ALA A 3 -9.069 -8.558 -1.792 1.00 3.08 C ATOM 42 O ALA A 3 -9.547 -7.779 -2.617 1.00 3.14 O ATOM 43 CB ALA A 3 -7.964 -9.753 -3.691 1.00 3.37 C ATOM 0 H ALA A 3 -10.282 -10.760 -2.048 1.00 4.04 H new ATOM 0 HA ALA A 3 -7.519 -10.009 -1.615 1.00 3.43 H new ATOM 0 HB1 ALA A 3 -7.300 -8.897 -3.813 1.00 3.37 H new ATOM 0 HB2 ALA A 3 -7.438 -10.664 -3.977 1.00 3.37 H new ATOM 0 HB3 ALA A 3 -8.841 -9.626 -4.326 1.00 3.37 H new ATOM 49 N TRP A 4 -9.096 -8.331 -0.483 1.00 3.05 N ATOM 50 CA TRP A 4 -9.704 -7.128 0.072 1.00 2.95 C ATOM 51 C TRP A 4 -8.873 -5.898 -0.280 1.00 2.18 C ATOM 52 O TRP A 4 -9.397 -4.788 -0.378 1.00 2.12 O ATOM 53 CB TRP A 4 -9.857 -7.232 1.595 1.00 3.69 C ATOM 54 CG TRP A 4 -10.009 -8.634 2.104 1.00 4.16 C ATOM 55 CD1 TRP A 4 -11.173 -9.306 2.327 1.00 4.88 C ATOM 56 CD2 TRP A 4 -8.954 -9.531 2.453 1.00 4.39 C ATOM 57 NE1 TRP A 4 -10.905 -10.570 2.799 1.00 5.49 N ATOM 58 CE2 TRP A 4 -9.546 -10.731 2.884 1.00 5.30 C ATOM 59 CE3 TRP A 4 -7.564 -9.429 2.439 1.00 4.21 C ATOM 60 CZ2 TRP A 4 -8.792 -11.824 3.302 1.00 6.06 C ATOM 61 CZ3 TRP A 4 -6.813 -10.513 2.852 1.00 5.05 C ATOM 62 CH2 TRP A 4 -7.429 -11.698 3.278 1.00 5.96 C ATOM 0 H TRP A 4 -8.704 -8.965 0.213 1.00 3.05 H new ATOM 0 HA TRP A 4 -10.697 -7.028 -0.367 1.00 2.95 H new ATOM 0 HB2 TRP A 4 -8.986 -6.778 2.068 1.00 3.69 H new ATOM 0 HB3 TRP A 4 -10.726 -6.650 1.902 1.00 3.69 H new ATOM 0 HD1 TRP A 4 -12.161 -8.905 2.158 1.00 4.88 H new ATOM 0 HE1 TRP A 4 -11.603 -11.272 3.045 1.00 5.49 H new ATOM 0 HE3 TRP A 4 -7.083 -8.519 2.111 1.00 4.21 H new ATOM 0 HZ2 TRP A 4 -9.265 -12.737 3.633 1.00 6.06 H new ATOM 0 HZ3 TRP A 4 -5.735 -10.446 2.846 1.00 5.05 H new ATOM 0 HH2 TRP A 4 -6.816 -12.529 3.594 1.00 5.96 H new ATOM 73 N CYS A 5 -7.574 -6.106 -0.472 1.00 1.69 N ATOM 74 CA CYS A 5 -6.665 -5.019 -0.817 1.00 1.14 C ATOM 75 C CYS A 5 -7.175 -4.248 -2.029 1.00 0.86 C ATOM 76 O CYS A 5 -7.435 -3.047 -1.952 1.00 0.68 O ATOM 77 CB CYS A 5 -5.267 -5.568 -1.109 1.00 1.09 C ATOM 78 SG CYS A 5 -4.396 -6.213 0.354 1.00 1.14 S ATOM 0 H CYS A 5 -7.127 -7.019 -0.394 1.00 1.69 H new ATOM 0 HA CYS A 5 -6.615 -4.340 0.034 1.00 1.14 H new ATOM 0 HB2 CYS A 5 -5.349 -6.364 -1.849 1.00 1.09 H new ATOM 0 HB3 CYS A 5 -4.665 -4.777 -1.557 1.00 1.09 H new ATOM 83 N TRP A 6 -7.315 -4.947 -3.149 1.00 0.95 N ATOM 84 CA TRP A 6 -7.792 -4.330 -4.380 1.00 0.86 C ATOM 85 C TRP A 6 -9.262 -3.946 -4.259 1.00 0.57 C ATOM 86 O TRP A 6 -9.714 -2.982 -4.878 1.00 0.56 O ATOM 87 CB TRP A 6 -7.590 -5.280 -5.562 1.00 1.11 C ATOM 88 CG TRP A 6 -6.474 -4.865 -6.470 1.00 1.53 C ATOM 89 CD1 TRP A 6 -5.216 -5.395 -6.520 1.00 2.18 C ATOM 90 CD2 TRP A 6 -6.514 -3.831 -7.459 1.00 2.18 C ATOM 91 NE1 TRP A 6 -4.472 -4.752 -7.480 1.00 3.07 N ATOM 92 CE2 TRP A 6 -5.247 -3.788 -8.070 1.00 3.13 C ATOM 93 CE3 TRP A 6 -7.499 -2.936 -7.887 1.00 2.38 C ATOM 94 CZ2 TRP A 6 -4.941 -2.886 -9.086 1.00 4.11 C ATOM 95 CZ3 TRP A 6 -7.193 -2.042 -8.896 1.00 3.40 C ATOM 96 CH2 TRP A 6 -5.924 -2.023 -9.486 1.00 4.20 C ATOM 0 H TRP A 6 -7.105 -5.942 -3.230 1.00 0.95 H new ATOM 0 HA TRP A 6 -7.214 -3.423 -4.553 1.00 0.86 H new ATOM 0 HB2 TRP A 6 -7.388 -6.282 -5.184 1.00 1.11 H new ATOM 0 HB3 TRP A 6 -8.515 -5.336 -6.136 1.00 1.11 H new ATOM 0 HD1 TRP A 6 -4.859 -6.201 -5.897 1.00 2.18 H new ATOM 0 HE1 TRP A 6 -3.501 -4.959 -7.715 1.00 3.07 H new ATOM 0 HE3 TRP A 6 -8.481 -2.943 -7.438 1.00 2.38 H new ATOM 0 HZ2 TRP A 6 -3.962 -2.869 -9.542 1.00 4.11 H new ATOM 0 HZ3 TRP A 6 -7.946 -1.346 -9.235 1.00 3.40 H new ATOM 0 HH2 TRP A 6 -5.717 -1.313 -10.273 1.00 4.20 H new ATOM 107 N TYR A 7 -10.006 -4.703 -3.459 1.00 0.53 N ATOM 108 CA TYR A 7 -11.423 -4.439 -3.258 1.00 0.52 C ATOM 109 C TYR A 7 -11.653 -2.990 -2.839 1.00 0.46 C ATOM 110 O TYR A 7 -12.429 -2.270 -3.467 1.00 0.63 O ATOM 111 CB TYR A 7 -11.999 -5.390 -2.205 1.00 0.77 C ATOM 112 CG TYR A 7 -13.385 -5.904 -2.536 1.00 1.25 C ATOM 113 CD1 TYR A 7 -14.202 -5.227 -3.434 1.00 2.15 C ATOM 114 CD2 TYR A 7 -13.875 -7.063 -1.949 1.00 1.59 C ATOM 115 CE1 TYR A 7 -15.468 -5.691 -3.738 1.00 2.81 C ATOM 116 CE2 TYR A 7 -15.141 -7.533 -2.248 1.00 2.18 C ATOM 117 CZ TYR A 7 -15.933 -6.844 -3.141 1.00 2.65 C ATOM 118 OH TYR A 7 -17.192 -7.309 -3.440 1.00 3.39 O ATOM 0 H TYR A 7 -9.649 -5.505 -2.939 1.00 0.53 H new ATOM 0 HA TYR A 7 -11.936 -4.608 -4.205 1.00 0.52 H new ATOM 0 HB2 TYR A 7 -11.325 -6.239 -2.089 1.00 0.77 H new ATOM 0 HB3 TYR A 7 -12.032 -4.876 -1.244 1.00 0.77 H new ATOM 0 HD1 TYR A 7 -13.841 -4.323 -3.902 1.00 2.15 H new ATOM 0 HD2 TYR A 7 -13.258 -7.606 -1.248 1.00 1.59 H new ATOM 0 HE1 TYR A 7 -16.090 -5.154 -4.439 1.00 2.81 H new ATOM 0 HE2 TYR A 7 -15.508 -8.436 -1.783 1.00 2.18 H new ATOM 0 HH TYR A 7 -17.365 -8.131 -2.936 1.00 3.39 H new ATOM 128 N THR A 8 -10.973 -2.567 -1.776 1.00 0.49 N ATOM 129 CA THR A 8 -11.109 -1.200 -1.283 1.00 0.58 C ATOM 130 C THR A 8 -10.593 -0.205 -2.318 1.00 0.50 C ATOM 131 O THR A 8 -11.211 0.830 -2.566 1.00 0.71 O ATOM 132 CB THR A 8 -10.367 -1.032 0.051 1.00 0.75 C ATOM 133 OG1 THR A 8 -10.881 0.072 0.773 1.00 1.44 O ATOM 134 CG2 THR A 8 -8.870 -0.826 -0.091 1.00 0.82 C ATOM 0 H THR A 8 -10.326 -3.148 -1.243 1.00 0.49 H new ATOM 0 HA THR A 8 -12.166 -0.998 -1.112 1.00 0.58 H new ATOM 0 HB THR A 8 -10.530 -1.972 0.578 1.00 0.75 H new ATOM 0 HG1 THR A 8 -10.257 0.825 0.707 1.00 1.44 H new ATOM 0 HG21 THR A 8 -8.423 -0.716 0.897 1.00 0.82 H new ATOM 0 HG22 THR A 8 -8.430 -1.687 -0.595 1.00 0.82 H new ATOM 0 HG23 THR A 8 -8.680 0.073 -0.677 1.00 0.82 H new ATOM 142 N LEU A 9 -9.454 -0.532 -2.918 1.00 0.36 N ATOM 143 CA LEU A 9 -8.847 0.325 -3.929 1.00 0.51 C ATOM 144 C LEU A 9 -9.782 0.505 -5.120 1.00 0.64 C ATOM 145 O LEU A 9 -9.889 1.597 -5.679 1.00 0.85 O ATOM 146 CB LEU A 9 -7.516 -0.268 -4.395 1.00 0.70 C ATOM 147 CG LEU A 9 -6.295 0.149 -3.571 1.00 1.20 C ATOM 148 CD1 LEU A 9 -5.853 1.554 -3.946 1.00 1.80 C ATOM 149 CD2 LEU A 9 -6.602 0.062 -2.083 1.00 2.06 C ATOM 0 H LEU A 9 -8.932 -1.386 -2.721 1.00 0.36 H new ATOM 0 HA LEU A 9 -8.665 1.302 -3.482 1.00 0.51 H new ATOM 0 HB2 LEU A 9 -7.594 -1.355 -4.376 1.00 0.70 H new ATOM 0 HB3 LEU A 9 -7.351 0.021 -5.433 1.00 0.70 H new ATOM 0 HG LEU A 9 -5.478 -0.537 -3.793 1.00 1.20 H new ATOM 0 HD11 LEU A 9 -4.984 1.833 -3.350 1.00 1.80 H new ATOM 0 HD12 LEU A 9 -5.592 1.583 -5.004 1.00 1.80 H new ATOM 0 HD13 LEU A 9 -6.665 2.255 -3.753 1.00 1.80 H new ATOM 0 HD21 LEU A 9 -5.723 0.362 -1.512 1.00 2.06 H new ATOM 0 HD22 LEU A 9 -7.434 0.725 -1.844 1.00 2.06 H new ATOM 0 HD23 LEU A 9 -6.869 -0.963 -1.826 1.00 2.06 H new ATOM 161 N ALA A 10 -10.458 -0.573 -5.504 1.00 0.62 N ATOM 162 CA ALA A 10 -11.385 -0.534 -6.627 1.00 0.86 C ATOM 163 C ALA A 10 -12.518 0.453 -6.368 1.00 1.01 C ATOM 164 O ALA A 10 -12.766 1.354 -7.169 1.00 1.28 O ATOM 165 CB ALA A 10 -11.945 -1.923 -6.897 1.00 0.88 C ATOM 0 H ALA A 10 -10.380 -1.485 -5.053 1.00 0.62 H new ATOM 0 HA ALA A 10 -10.838 -0.197 -7.507 1.00 0.86 H new ATOM 0 HB1 ALA A 10 -12.636 -1.879 -7.739 1.00 0.88 H new ATOM 0 HB2 ALA A 10 -11.128 -2.605 -7.133 1.00 0.88 H new ATOM 0 HB3 ALA A 10 -12.472 -2.281 -6.013 1.00 0.88 H new ATOM 171 N MET A 11 -13.201 0.275 -5.242 1.00 0.97 N ATOM 172 CA MET A 11 -14.306 1.150 -4.872 1.00 1.25 C ATOM 173 C MET A 11 -13.807 2.561 -4.579 1.00 1.40 C ATOM 174 O MET A 11 -14.548 3.534 -4.719 1.00 1.84 O ATOM 175 CB MET A 11 -15.037 0.591 -3.648 1.00 1.39 C ATOM 176 CG MET A 11 -16.497 0.260 -3.908 1.00 2.07 C ATOM 177 SD MET A 11 -17.623 1.160 -2.826 1.00 2.63 S ATOM 178 CE MET A 11 -18.792 1.810 -4.017 1.00 3.15 C ATOM 0 H MET A 11 -13.008 -0.468 -4.570 1.00 0.97 H new ATOM 0 HA MET A 11 -14.999 1.196 -5.712 1.00 1.25 H new ATOM 0 HB2 MET A 11 -14.524 -0.309 -3.309 1.00 1.39 H new ATOM 0 HB3 MET A 11 -14.977 1.317 -2.837 1.00 1.39 H new ATOM 0 HG2 MET A 11 -16.737 0.490 -4.946 1.00 2.07 H new ATOM 0 HG3 MET A 11 -16.651 -0.811 -3.775 1.00 2.07 H new ATOM 0 HE1 MET A 11 -19.554 2.393 -3.499 1.00 3.15 H new ATOM 0 HE2 MET A 11 -18.269 2.448 -4.729 1.00 3.15 H new ATOM 0 HE3 MET A 11 -19.266 0.985 -4.549 1.00 3.15 H new ATOM 188 N CYS A 12 -12.547 2.662 -4.169 1.00 1.19 N ATOM 189 CA CYS A 12 -11.945 3.952 -3.854 1.00 1.37 C ATOM 190 C CYS A 12 -12.081 4.918 -5.026 1.00 1.77 C ATOM 191 O CYS A 12 -12.173 4.501 -6.180 1.00 2.20 O ATOM 192 CB CYS A 12 -10.468 3.773 -3.494 1.00 1.23 C ATOM 193 SG CYS A 12 -9.827 5.024 -2.335 1.00 1.13 S ATOM 0 H CYS A 12 -11.922 1.865 -4.047 1.00 1.19 H new ATOM 0 HA CYS A 12 -12.473 4.372 -2.998 1.00 1.37 H new ATOM 0 HB2 CYS A 12 -10.329 2.784 -3.057 1.00 1.23 H new ATOM 0 HB3 CYS A 12 -9.876 3.804 -4.409 1.00 1.23 H new ATOM 198 N GLY A 13 -12.092 6.212 -4.721 1.00 2.22 N ATOM 199 CA GLY A 13 -12.217 7.217 -5.759 1.00 2.68 C ATOM 200 C GLY A 13 -10.992 8.106 -5.856 1.00 2.90 C ATOM 201 O GLY A 13 -10.268 8.070 -6.851 1.00 3.39 O ATOM 0 H GLY A 13 -12.017 6.582 -3.773 1.00 2.22 H new ATOM 0 HA2 GLY A 13 -12.383 6.726 -6.718 1.00 2.68 H new ATOM 0 HA3 GLY A 13 -13.094 7.833 -5.561 1.00 2.68 H new ATOM 205 N ALA A 14 -10.759 8.905 -4.819 1.00 2.98 N ATOM 206 CA ALA A 14 -9.614 9.807 -4.791 1.00 3.53 C ATOM 207 C ALA A 14 -8.441 9.185 -4.040 1.00 3.27 C ATOM 208 O ALA A 14 -8.560 8.098 -3.474 1.00 3.62 O ATOM 209 CB ALA A 14 -10.001 11.134 -4.155 1.00 4.39 C ATOM 0 H ALA A 14 -11.348 8.946 -3.987 1.00 2.98 H new ATOM 0 HA ALA A 14 -9.301 9.985 -5.820 1.00 3.53 H new ATOM 0 HB1 ALA A 14 -9.136 11.797 -4.141 1.00 4.39 H new ATOM 0 HB2 ALA A 14 -10.802 11.595 -4.733 1.00 4.39 H new ATOM 0 HB3 ALA A 14 -10.343 10.962 -3.134 1.00 4.39 H new ATOM 215 N GLY A 15 -7.311 9.883 -4.037 1.00 3.16 N ATOM 216 CA GLY A 15 -6.133 9.386 -3.349 1.00 3.15 C ATOM 217 C GLY A 15 -5.915 10.063 -2.010 1.00 2.57 C ATOM 218 O GLY A 15 -4.790 10.123 -1.512 1.00 2.77 O ATOM 0 H GLY A 15 -7.189 10.784 -4.499 1.00 3.16 H new ATOM 0 HA2 GLY A 15 -6.231 8.311 -3.198 1.00 3.15 H new ATOM 0 HA3 GLY A 15 -5.256 9.541 -3.978 1.00 3.15 H new ATOM 222 N TYR A 16 -6.994 10.577 -1.427 1.00 2.43 N ATOM 223 CA TYR A 16 -6.918 11.255 -0.138 1.00 2.32 C ATOM 224 C TYR A 16 -7.287 10.309 0.999 1.00 1.87 C ATOM 225 O TYR A 16 -7.771 9.201 0.765 1.00 2.48 O ATOM 226 CB TYR A 16 -7.845 12.471 -0.122 1.00 3.19 C ATOM 227 CG TYR A 16 -7.227 13.716 -0.720 1.00 4.03 C ATOM 228 CD1 TYR A 16 -6.272 14.444 -0.022 1.00 4.58 C ATOM 229 CD2 TYR A 16 -7.597 14.161 -1.984 1.00 4.63 C ATOM 230 CE1 TYR A 16 -5.704 15.582 -0.565 1.00 5.66 C ATOM 231 CE2 TYR A 16 -7.032 15.296 -2.534 1.00 5.66 C ATOM 232 CZ TYR A 16 -6.091 16.006 -1.819 1.00 6.16 C ATOM 233 OH TYR A 16 -5.523 17.134 -2.365 1.00 7.33 O ATOM 0 H TYR A 16 -7.931 10.537 -1.827 1.00 2.43 H new ATOM 0 HA TYR A 16 -5.890 11.586 0.008 1.00 2.32 H new ATOM 0 HB2 TYR A 16 -8.756 12.229 -0.670 1.00 3.19 H new ATOM 0 HB3 TYR A 16 -8.138 12.680 0.907 1.00 3.19 H new ATOM 0 HD1 TYR A 16 -5.968 14.116 0.961 1.00 4.58 H new ATOM 0 HD2 TYR A 16 -8.338 13.611 -2.545 1.00 4.63 H new ATOM 0 HE1 TYR A 16 -4.961 16.136 -0.010 1.00 5.66 H new ATOM 0 HE2 TYR A 16 -7.326 15.625 -3.520 1.00 5.66 H new ATOM 0 HH TYR A 16 -5.904 17.295 -3.253 1.00 7.33 H new ATOM 243 N ASP A 17 -7.057 10.753 2.230 1.00 1.46 N ATOM 244 CA ASP A 17 -7.367 9.946 3.404 1.00 1.20 C ATOM 245 C ASP A 17 -8.864 9.671 3.493 1.00 1.19 C ATOM 246 O ASP A 17 -9.577 10.311 4.266 1.00 1.55 O ATOM 247 CB ASP A 17 -6.893 10.654 4.676 1.00 1.67 C ATOM 248 CG ASP A 17 -5.584 10.093 5.195 1.00 2.26 C ATOM 249 OD1 ASP A 17 -5.564 8.913 5.604 1.00 2.92 O ATOM 250 OD2 ASP A 17 -4.579 10.834 5.194 1.00 2.70 O ATOM 0 H ASP A 17 -6.657 11.667 2.440 1.00 1.46 H new ATOM 0 HA ASP A 17 -6.844 8.995 3.308 1.00 1.20 H new ATOM 0 HB2 ASP A 17 -6.774 11.718 4.474 1.00 1.67 H new ATOM 0 HB3 ASP A 17 -7.657 10.560 5.448 1.00 1.67 H new ATOM 255 N SER A 18 -9.335 8.715 2.700 1.00 1.48 N ATOM 256 CA SER A 18 -10.749 8.359 2.694 1.00 2.08 C ATOM 257 C SER A 18 -11.121 7.604 3.965 1.00 1.51 C ATOM 258 O SER A 18 -11.923 8.082 4.768 1.00 1.78 O ATOM 259 CB SER A 18 -11.079 7.510 1.465 1.00 2.99 C ATOM 260 OG SER A 18 -12.484 7.267 1.398 1.00 3.78 O ATOM 0 H SER A 18 -8.760 8.174 2.054 1.00 1.48 H new ATOM 0 HA SER A 18 -11.331 9.280 2.655 1.00 2.08 H new ATOM 0 HB2 SER A 18 -10.747 8.021 0.561 1.00 2.99 H new ATOM 0 HB3 SER A 18 -10.540 6.564 1.512 1.00 2.99 H new ATOM 265 N GLY A 19 -10.536 6.425 4.141 1.00 0.91 N ATOM 266 CA GLY A 19 -10.822 5.626 5.320 1.00 0.58 C ATOM 267 C GLY A 19 -10.106 4.290 5.307 1.00 0.47 C ATOM 268 O GLY A 19 -9.316 3.993 6.203 1.00 0.76 O ATOM 0 H GLY A 19 -9.870 6.008 3.491 1.00 0.91 H new ATOM 0 HA2 GLY A 19 -10.530 6.182 6.211 1.00 0.58 H new ATOM 0 HA3 GLY A 19 -11.897 5.457 5.388 1.00 0.58 H new ATOM 272 N THR A 20 -10.389 3.482 4.293 1.00 0.54 N ATOM 273 CA THR A 20 -9.771 2.166 4.167 1.00 0.59 C ATOM 274 C THR A 20 -8.632 2.186 3.155 1.00 0.47 C ATOM 275 O THR A 20 -7.616 1.520 3.338 1.00 0.57 O ATOM 276 CB THR A 20 -10.813 1.130 3.748 1.00 0.90 C ATOM 277 OG1 THR A 20 -12.065 1.402 4.353 1.00 1.07 O ATOM 278 CG2 THR A 20 -10.427 -0.288 4.109 1.00 1.11 C ATOM 0 H THR A 20 -11.043 3.714 3.545 1.00 0.54 H new ATOM 0 HA THR A 20 -9.362 1.895 5.140 1.00 0.59 H new ATOM 0 HB THR A 20 -10.875 1.207 2.663 1.00 0.90 H new ATOM 0 HG1 THR A 20 -12.718 0.728 4.070 1.00 1.07 H new ATOM 0 HG21 THR A 20 -11.210 -0.972 3.783 1.00 1.11 H new ATOM 0 HG22 THR A 20 -9.490 -0.547 3.615 1.00 1.11 H new ATOM 0 HG23 THR A 20 -10.302 -0.367 5.189 1.00 1.11 H new ATOM 286 N CYS A 21 -8.810 2.947 2.082 1.00 0.52 N ATOM 287 CA CYS A 21 -7.796 3.044 1.039 1.00 0.61 C ATOM 288 C CYS A 21 -6.417 3.318 1.632 1.00 0.48 C ATOM 289 O CYS A 21 -5.447 2.634 1.313 1.00 0.66 O ATOM 290 CB CYS A 21 -8.161 4.146 0.043 1.00 0.85 C ATOM 291 SG CYS A 21 -9.888 4.089 -0.534 1.00 1.24 S ATOM 0 H CYS A 21 -9.646 3.506 1.911 1.00 0.52 H new ATOM 0 HA CYS A 21 -7.761 2.087 0.519 1.00 0.61 H new ATOM 0 HB2 CYS A 21 -7.976 5.115 0.507 1.00 0.85 H new ATOM 0 HB3 CYS A 21 -7.499 4.074 -0.820 1.00 0.85 H new ATOM 296 N ASP A 22 -6.334 4.328 2.491 1.00 0.34 N ATOM 297 CA ASP A 22 -5.069 4.695 3.118 1.00 0.44 C ATOM 298 C ASP A 22 -4.628 3.660 4.153 1.00 0.43 C ATOM 299 O ASP A 22 -3.471 3.651 4.573 1.00 0.67 O ATOM 300 CB ASP A 22 -5.188 6.071 3.776 1.00 0.61 C ATOM 301 CG ASP A 22 -4.687 7.186 2.880 1.00 1.06 C ATOM 302 OD1 ASP A 22 -5.413 7.559 1.933 1.00 1.67 O ATOM 303 OD2 ASP A 22 -3.569 7.687 3.122 1.00 1.39 O ATOM 0 H ASP A 22 -7.127 4.907 2.769 1.00 0.34 H new ATOM 0 HA ASP A 22 -4.311 4.729 2.336 1.00 0.44 H new ATOM 0 HB2 ASP A 22 -6.230 6.258 4.035 1.00 0.61 H new ATOM 0 HB3 ASP A 22 -4.622 6.075 4.708 1.00 0.61 H new ATOM 308 N TYR A 23 -5.547 2.791 4.565 1.00 0.36 N ATOM 309 CA TYR A 23 -5.230 1.763 5.551 1.00 0.52 C ATOM 310 C TYR A 23 -4.923 0.431 4.874 1.00 0.51 C ATOM 311 O TYR A 23 -3.803 -0.074 4.949 1.00 0.64 O ATOM 312 CB TYR A 23 -6.389 1.593 6.533 1.00 0.74 C ATOM 313 CG TYR A 23 -5.949 1.499 7.977 1.00 1.01 C ATOM 314 CD1 TYR A 23 -4.962 0.602 8.365 1.00 1.36 C ATOM 315 CD2 TYR A 23 -6.523 2.305 8.951 1.00 1.38 C ATOM 316 CE1 TYR A 23 -4.558 0.512 9.683 1.00 1.64 C ATOM 317 CE2 TYR A 23 -6.125 2.220 10.272 1.00 1.68 C ATOM 318 CZ TYR A 23 -5.136 1.327 10.631 1.00 1.66 C ATOM 319 OH TYR A 23 -4.745 1.236 11.947 1.00 2.01 O ATOM 0 H TYR A 23 -6.512 2.778 4.234 1.00 0.36 H new ATOM 0 HA TYR A 23 -4.343 2.084 6.098 1.00 0.52 H new ATOM 0 HB2 TYR A 23 -7.073 2.435 6.424 1.00 0.74 H new ATOM 0 HB3 TYR A 23 -6.946 0.693 6.272 1.00 0.74 H new ATOM 0 HD1 TYR A 23 -4.503 -0.036 7.624 1.00 1.36 H new ATOM 0 HD2 TYR A 23 -7.293 3.009 8.672 1.00 1.38 H new ATOM 0 HE1 TYR A 23 -3.792 -0.194 9.969 1.00 1.64 H new ATOM 0 HE2 TYR A 23 -6.586 2.849 11.019 1.00 1.68 H new ATOM 0 HH TYR A 23 -5.250 1.882 12.484 1.00 2.01 H new ATOM 329 N MET A 24 -5.929 -0.132 4.215 1.00 0.59 N ATOM 330 CA MET A 24 -5.783 -1.403 3.523 1.00 0.77 C ATOM 331 C MET A 24 -4.614 -1.366 2.542 1.00 0.65 C ATOM 332 O MET A 24 -3.768 -2.261 2.535 1.00 0.72 O ATOM 333 CB MET A 24 -7.079 -1.731 2.784 1.00 1.07 C ATOM 334 CG MET A 24 -7.883 -2.849 3.425 1.00 1.89 C ATOM 335 SD MET A 24 -7.302 -4.492 2.962 1.00 2.84 S ATOM 336 CE MET A 24 -7.412 -5.346 4.533 1.00 3.89 C ATOM 0 H MET A 24 -6.861 0.277 4.146 1.00 0.59 H new ATOM 0 HA MET A 24 -5.575 -2.178 4.261 1.00 0.77 H new ATOM 0 HB2 MET A 24 -7.696 -0.834 2.736 1.00 1.07 H new ATOM 0 HB3 MET A 24 -6.841 -2.010 1.758 1.00 1.07 H new ATOM 0 HG2 MET A 24 -7.837 -2.746 4.509 1.00 1.89 H new ATOM 0 HG3 MET A 24 -8.930 -2.746 3.139 1.00 1.89 H new ATOM 0 HE1 MET A 24 -7.085 -6.378 4.410 1.00 3.89 H new ATOM 0 HE2 MET A 24 -6.774 -4.848 5.263 1.00 3.89 H new ATOM 0 HE3 MET A 24 -8.444 -5.332 4.883 1.00 3.89 H new ATOM 346 N TYR A 25 -4.574 -0.327 1.714 1.00 0.67 N ATOM 347 CA TYR A 25 -3.513 -0.171 0.724 1.00 0.82 C ATOM 348 C TYR A 25 -2.137 -0.215 1.378 1.00 0.67 C ATOM 349 O TYR A 25 -1.363 -1.148 1.164 1.00 0.70 O ATOM 350 CB TYR A 25 -3.687 1.150 -0.024 1.00 1.04 C ATOM 351 CG TYR A 25 -2.909 1.229 -1.318 1.00 1.51 C ATOM 352 CD1 TYR A 25 -2.987 0.211 -2.258 1.00 1.93 C ATOM 353 CD2 TYR A 25 -2.097 2.321 -1.599 1.00 1.87 C ATOM 354 CE1 TYR A 25 -2.278 0.277 -3.443 1.00 2.36 C ATOM 355 CE2 TYR A 25 -1.385 2.395 -2.781 1.00 2.36 C ATOM 356 CZ TYR A 25 -1.475 1.379 -3.696 1.00 2.49 C ATOM 357 OH TYR A 25 -0.772 1.440 -4.877 1.00 3.00 O ATOM 0 H TYR A 25 -5.266 0.422 1.709 1.00 0.67 H new ATOM 0 HA TYR A 25 -3.584 -1.001 0.021 1.00 0.82 H new ATOM 0 HB2 TYR A 25 -4.745 1.298 -0.238 1.00 1.04 H new ATOM 0 HB3 TYR A 25 -3.376 1.968 0.626 1.00 1.04 H new ATOM 0 HD1 TYR A 25 -3.612 -0.647 -2.060 1.00 1.93 H new ATOM 0 HD2 TYR A 25 -2.021 3.125 -0.882 1.00 1.87 H new ATOM 0 HE1 TYR A 25 -2.349 -0.523 -4.165 1.00 2.36 H new ATOM 0 HE2 TYR A 25 -0.759 3.252 -2.983 1.00 2.36 H new ATOM 0 HH TYR A 25 -0.257 2.273 -4.908 1.00 3.00 H new ATOM 367 N SER A 26 -1.837 0.809 2.170 1.00 0.66 N ATOM 368 CA SER A 26 -0.550 0.905 2.856 1.00 0.76 C ATOM 369 C SER A 26 -0.152 -0.422 3.498 1.00 0.64 C ATOM 370 O SER A 26 0.940 -0.936 3.259 1.00 0.98 O ATOM 371 CB SER A 26 -0.600 1.999 3.923 1.00 0.92 C ATOM 372 OG SER A 26 -0.100 3.225 3.420 1.00 1.33 O ATOM 0 H SER A 26 -2.469 1.588 2.354 1.00 0.66 H new ATOM 0 HA SER A 26 0.202 1.158 2.108 1.00 0.76 H new ATOM 0 HB2 SER A 26 -1.627 2.133 4.263 1.00 0.92 H new ATOM 0 HB3 SER A 26 -0.015 1.693 4.790 1.00 0.92 H new ATOM 0 HG SER A 26 -0.144 3.909 4.121 1.00 1.33 H new ATOM 378 N HIS A 27 -1.042 -0.967 4.320 1.00 0.38 N ATOM 379 CA HIS A 27 -0.779 -2.228 5.004 1.00 0.53 C ATOM 380 C HIS A 27 -0.546 -3.360 4.011 1.00 0.44 C ATOM 381 O HIS A 27 0.128 -4.342 4.323 1.00 0.56 O ATOM 382 CB HIS A 27 -1.940 -2.581 5.935 1.00 0.80 C ATOM 383 CG HIS A 27 -1.504 -3.231 7.209 1.00 1.28 C ATOM 384 ND1 HIS A 27 -1.026 -4.524 7.270 1.00 1.97 N ATOM 385 CD2 HIS A 27 -1.470 -2.760 8.479 1.00 1.90 C ATOM 386 CE1 HIS A 27 -0.718 -4.820 8.520 1.00 2.28 C ATOM 387 NE2 HIS A 27 -0.978 -3.766 9.273 1.00 2.22 N ATOM 0 H HIS A 27 -1.952 -0.556 4.529 1.00 0.38 H new ATOM 0 HA HIS A 27 0.128 -2.102 5.595 1.00 0.53 H new ATOM 0 HB2 HIS A 27 -2.496 -1.673 6.171 1.00 0.80 H new ATOM 0 HB3 HIS A 27 -2.626 -3.248 5.412 1.00 0.80 H new ATOM 0 HD2 HIS A 27 -1.773 -1.776 8.806 1.00 1.90 H new ATOM 0 HE1 HIS A 27 -0.321 -5.763 8.867 1.00 2.28 H new ATOM 0 HE2 HIS A 27 -0.836 -3.709 10.281 1.00 2.22 H new ATOM 396 N CYS A 28 -1.106 -3.221 2.817 1.00 0.44 N ATOM 397 CA CYS A 28 -0.956 -4.238 1.784 1.00 0.55 C ATOM 398 C CYS A 28 0.326 -4.021 0.985 1.00 0.55 C ATOM 399 O CYS A 28 1.189 -4.897 0.926 1.00 0.81 O ATOM 400 CB CYS A 28 -2.163 -4.222 0.849 1.00 0.70 C ATOM 401 SG CYS A 28 -2.447 -5.794 -0.027 1.00 0.99 S ATOM 0 H CYS A 28 -1.667 -2.416 2.540 1.00 0.44 H new ATOM 0 HA CYS A 28 -0.895 -5.211 2.272 1.00 0.55 H new ATOM 0 HB2 CYS A 28 -3.053 -3.975 1.427 1.00 0.70 H new ATOM 0 HB3 CYS A 28 -2.029 -3.428 0.114 1.00 0.70 H new ATOM 406 N PHE A 29 0.444 -2.847 0.373 1.00 0.57 N ATOM 407 CA PHE A 29 1.622 -2.515 -0.421 1.00 0.80 C ATOM 408 C PHE A 29 2.712 -1.906 0.452 1.00 1.35 C ATOM 409 O PHE A 29 3.628 -2.599 0.895 1.00 2.07 O ATOM 410 CB PHE A 29 1.250 -1.548 -1.547 1.00 1.15 C ATOM 411 CG PHE A 29 0.704 -2.232 -2.769 1.00 1.54 C ATOM 412 CD1 PHE A 29 -0.181 -3.291 -2.649 1.00 2.07 C ATOM 413 CD2 PHE A 29 1.076 -1.814 -4.036 1.00 1.95 C ATOM 414 CE1 PHE A 29 -0.685 -3.921 -3.771 1.00 2.69 C ATOM 415 CE2 PHE A 29 0.576 -2.440 -5.162 1.00 2.52 C ATOM 416 CZ PHE A 29 -0.306 -3.498 -5.028 1.00 2.80 C ATOM 0 H PHE A 29 -0.261 -2.110 0.411 1.00 0.57 H new ATOM 0 HA PHE A 29 2.006 -3.437 -0.858 1.00 0.80 H new ATOM 0 HB2 PHE A 29 0.510 -0.839 -1.176 1.00 1.15 H new ATOM 0 HB3 PHE A 29 2.132 -0.972 -1.826 1.00 1.15 H new ATOM 0 HD1 PHE A 29 -0.480 -3.628 -1.668 1.00 2.07 H new ATOM 0 HD2 PHE A 29 1.765 -0.989 -4.145 1.00 1.95 H new ATOM 0 HE1 PHE A 29 -1.376 -4.744 -3.664 1.00 2.69 H new ATOM 0 HE2 PHE A 29 0.873 -2.104 -6.145 1.00 2.52 H new ATOM 0 HZ PHE A 29 -0.697 -3.991 -5.906 1.00 2.80 H new ATOM 426 N GLY A 30 2.605 -0.608 0.693 1.00 1.83 N ATOM 427 CA GLY A 30 3.585 0.081 1.513 1.00 2.60 C ATOM 428 C GLY A 30 4.385 1.099 0.725 1.00 3.07 C ATOM 429 O GLY A 30 5.536 1.385 1.059 1.00 3.23 O ATOM 0 H GLY A 30 1.855 -0.016 0.335 1.00 1.83 H new ATOM 0 HA2 GLY A 30 3.077 0.581 2.338 1.00 2.60 H new ATOM 0 HA3 GLY A 30 4.264 -0.649 1.953 1.00 2.60 H new ATOM 433 N ILE A 31 3.776 1.646 -0.321 1.00 3.82 N ATOM 434 CA ILE A 31 4.438 2.638 -1.159 1.00 4.58 C ATOM 435 C ILE A 31 3.542 3.852 -1.381 1.00 5.10 C ATOM 436 O ILE A 31 2.736 3.878 -2.311 1.00 5.86 O ATOM 437 CB ILE A 31 4.832 2.046 -2.525 1.00 5.44 C ATOM 438 CG1 ILE A 31 5.572 0.721 -2.335 1.00 5.76 C ATOM 439 CG2 ILE A 31 5.691 3.032 -3.303 1.00 5.90 C ATOM 440 CD1 ILE A 31 6.928 0.876 -1.684 1.00 6.75 C ATOM 0 H ILE A 31 2.824 1.419 -0.609 1.00 3.82 H new ATOM 0 HA ILE A 31 5.341 2.947 -0.633 1.00 4.58 H new ATOM 0 HB ILE A 31 3.924 1.856 -3.098 1.00 5.44 H new ATOM 0 HG12 ILE A 31 4.959 0.056 -1.726 1.00 5.76 H new ATOM 0 HG13 ILE A 31 5.696 0.241 -3.306 1.00 5.76 H new ATOM 0 HG21 ILE A 31 5.961 2.598 -4.266 1.00 5.90 H new ATOM 0 HG22 ILE A 31 5.132 3.954 -3.464 1.00 5.90 H new ATOM 0 HG23 ILE A 31 6.596 3.251 -2.737 1.00 5.90 H new ATOM 0 HD11 ILE A 31 7.396 -0.103 -1.580 1.00 6.75 H new ATOM 0 HD12 ILE A 31 7.558 1.515 -2.303 1.00 6.75 H new ATOM 0 HD13 ILE A 31 6.809 1.327 -0.699 1.00 6.75 H new ATOM 452 N LYS A 32 3.688 4.853 -0.520 1.00 5.03 N ATOM 453 CA LYS A 32 2.892 6.071 -0.621 1.00 5.84 C ATOM 454 C LYS A 32 3.680 7.181 -1.308 1.00 6.27 C ATOM 455 O LYS A 32 3.433 8.365 -1.078 1.00 6.84 O ATOM 456 CB LYS A 32 2.445 6.531 0.769 1.00 6.18 C ATOM 457 CG LYS A 32 2.141 5.387 1.721 1.00 6.74 C ATOM 458 CD LYS A 32 3.238 5.222 2.760 1.00 7.41 C ATOM 459 CE LYS A 32 2.684 5.305 4.174 1.00 8.08 C ATOM 460 NZ LYS A 32 3.235 4.234 5.050 1.00 8.71 N ATOM 0 H LYS A 32 4.350 4.845 0.256 1.00 5.03 H new ATOM 0 HA LYS A 32 2.011 5.850 -1.223 1.00 5.84 H new ATOM 0 HB2 LYS A 32 3.225 7.156 1.204 1.00 6.18 H new ATOM 0 HB3 LYS A 32 1.556 7.154 0.668 1.00 6.18 H new ATOM 0 HG2 LYS A 32 1.190 5.571 2.220 1.00 6.74 H new ATOM 0 HG3 LYS A 32 2.031 4.461 1.156 1.00 6.74 H new ATOM 0 HD2 LYS A 32 3.733 4.262 2.618 1.00 7.41 H new ATOM 0 HD3 LYS A 32 3.994 5.995 2.618 1.00 7.41 H new ATOM 0 HE2 LYS A 32 2.921 6.280 4.600 1.00 8.08 H new ATOM 0 HE3 LYS A 32 1.597 5.226 4.143 1.00 8.08 H new ATOM 0 HZ1 LYS A 32 2.833 4.325 6.005 1.00 8.71 H new ATOM 0 HZ2 LYS A 32 2.988 3.303 4.658 1.00 8.71 H new ATOM 0 HZ3 LYS A 32 4.270 4.325 5.100 1.00 8.71 H new ATOM 474 N HIS A 33 4.629 6.791 -2.151 1.00 6.34 N ATOM 475 CA HIS A 33 5.454 7.753 -2.873 1.00 7.06 C ATOM 476 C HIS A 33 6.278 8.597 -1.905 1.00 7.27 C ATOM 477 O HIS A 33 6.582 9.757 -2.183 1.00 7.87 O ATOM 478 CB HIS A 33 4.576 8.658 -3.738 1.00 7.69 C ATOM 479 CG HIS A 33 4.503 8.229 -5.171 1.00 8.14 C ATOM 480 ND1 HIS A 33 4.353 9.115 -6.217 1.00 8.85 N ATOM 481 CD2 HIS A 33 4.561 6.997 -5.731 1.00 8.27 C ATOM 482 CE1 HIS A 33 4.320 8.448 -7.357 1.00 9.33 C ATOM 483 NE2 HIS A 33 4.445 7.162 -7.088 1.00 9.02 N ATOM 0 H HIS A 33 4.847 5.815 -2.352 1.00 6.34 H new ATOM 0 HA HIS A 33 6.138 7.199 -3.516 1.00 7.06 H new ATOM 0 HB2 HIS A 33 3.569 8.679 -3.322 1.00 7.69 H new ATOM 0 HB3 HIS A 33 4.961 9.677 -3.691 1.00 7.69 H new ATOM 0 HD2 HIS A 33 4.677 6.060 -5.207 1.00 8.27 H new ATOM 0 HE1 HIS A 33 4.210 8.881 -8.340 1.00 9.33 H new ATOM 0 HE2 HIS A 33 4.454 6.411 -7.778 1.00 9.02 H new ATOM 492 N HIS A 34 6.637 8.006 -0.771 1.00 7.06 N ATOM 493 CA HIS A 34 7.428 8.704 0.235 1.00 7.55 C ATOM 494 C HIS A 34 8.875 8.859 -0.220 1.00 8.06 C ATOM 495 O HIS A 34 9.375 8.062 -1.015 1.00 8.01 O ATOM 496 CB HIS A 34 7.376 7.952 1.566 1.00 7.41 C ATOM 497 CG HIS A 34 8.131 6.658 1.551 1.00 7.42 C ATOM 498 ND1 HIS A 34 8.394 5.954 0.395 1.00 7.57 N ATOM 499 CD2 HIS A 34 8.683 5.944 2.560 1.00 7.64 C ATOM 500 CE1 HIS A 34 9.075 4.861 0.694 1.00 7.85 C ATOM 501 NE2 HIS A 34 9.263 4.833 2.000 1.00 7.90 N ATOM 0 H HIS A 34 6.393 7.046 -0.526 1.00 7.06 H new ATOM 0 HA HIS A 34 7.002 9.698 0.370 1.00 7.55 H new ATOM 0 HB2 HIS A 34 7.781 8.591 2.351 1.00 7.41 H new ATOM 0 HB3 HIS A 34 6.335 7.753 1.822 1.00 7.41 H new ATOM 0 HD2 HIS A 34 8.670 6.200 3.609 1.00 7.64 H new ATOM 0 HE1 HIS A 34 9.419 4.118 -0.010 1.00 7.85 H new ATOM 0 HE2 HIS A 34 9.759 4.103 2.511 1.00 7.90 H new ATOM 510 N SER A 35 9.544 9.886 0.289 1.00 8.79 N ATOM 511 CA SER A 35 10.935 10.145 -0.063 1.00 9.54 C ATOM 512 C SER A 35 11.584 11.089 0.943 1.00 10.19 C ATOM 513 O SER A 35 10.896 11.840 1.636 1.00 10.62 O ATOM 514 CB SER A 35 11.026 10.738 -1.470 1.00 10.04 C ATOM 515 OG SER A 35 11.069 9.720 -2.453 1.00 10.36 O ATOM 0 H SER A 35 9.145 10.554 0.948 1.00 8.79 H new ATOM 0 HA SER A 35 11.471 9.196 -0.042 1.00 9.54 H new ATOM 0 HB2 SER A 35 10.168 11.386 -1.651 1.00 10.04 H new ATOM 0 HB3 SER A 35 11.917 11.361 -1.548 1.00 10.04 H new ATOM 0 HG SER A 35 10.526 8.959 -2.159 1.00 10.36 H new ATOM 521 N SER A 36 12.909 11.045 1.020 1.00 10.46 N ATOM 522 CA SER A 36 13.650 11.895 1.944 1.00 11.28 C ATOM 523 C SER A 36 14.187 13.134 1.234 1.00 11.90 C ATOM 524 O SER A 36 15.326 13.150 0.770 1.00 12.39 O ATOM 525 CB SER A 36 14.803 11.114 2.575 1.00 11.63 C ATOM 526 OG SER A 36 14.322 10.037 3.360 1.00 11.75 O ATOM 0 H SER A 36 13.492 10.429 0.453 1.00 10.46 H new ATOM 0 HA SER A 36 12.966 12.217 2.729 1.00 11.28 H new ATOM 0 HB2 SER A 36 15.459 10.733 1.792 1.00 11.63 H new ATOM 0 HB3 SER A 36 15.401 11.781 3.195 1.00 11.63 H new ATOM 0 HG SER A 36 15.079 9.553 3.751 1.00 11.75 H new ATOM 532 N GLY A 37 13.359 14.170 1.154 1.00 12.07 N ATOM 533 CA GLY A 37 13.770 15.399 0.501 1.00 12.84 C ATOM 534 C GLY A 37 13.161 15.559 -0.878 1.00 13.27 C ATOM 535 O GLY A 37 13.763 15.167 -1.878 1.00 13.38 O ATOM 0 H GLY A 37 12.411 14.181 1.530 1.00 12.07 H new ATOM 0 HA2 GLY A 37 13.484 16.249 1.121 1.00 12.84 H new ATOM 0 HA3 GLY A 37 14.857 15.416 0.418 1.00 12.84 H new ATOM 539 N SER A 38 11.966 16.136 -0.932 1.00 13.68 N ATOM 540 CA SER A 38 11.277 16.348 -2.200 1.00 14.29 C ATOM 541 C SER A 38 11.584 17.731 -2.763 1.00 14.83 C ATOM 542 O SER A 38 12.114 18.594 -2.062 1.00 15.12 O ATOM 543 CB SER A 38 9.766 16.184 -2.016 1.00 14.70 C ATOM 544 OG SER A 38 9.409 14.816 -1.917 1.00 14.95 O ATOM 0 H SER A 38 11.454 16.465 -0.113 1.00 13.68 H new ATOM 0 HA SER A 38 11.635 15.600 -2.908 1.00 14.29 H new ATOM 0 HB2 SER A 38 9.447 16.712 -1.118 1.00 14.70 H new ATOM 0 HB3 SER A 38 9.243 16.640 -2.857 1.00 14.70 H new ATOM 0 HG SER A 38 8.439 14.739 -1.798 1.00 14.95 H new ATOM 550 N SER A 39 11.249 17.936 -4.033 1.00 15.11 N ATOM 551 CA SER A 39 11.489 19.216 -4.690 1.00 15.78 C ATOM 552 C SER A 39 10.267 19.656 -5.488 1.00 16.45 C ATOM 553 O SER A 39 9.613 20.642 -5.149 1.00 17.13 O ATOM 554 CB SER A 39 12.708 19.120 -5.611 1.00 15.99 C ATOM 555 OG SER A 39 13.835 18.618 -4.913 1.00 16.04 O ATOM 0 H SER A 39 10.811 17.232 -4.627 1.00 15.11 H new ATOM 0 HA SER A 39 11.683 19.961 -3.918 1.00 15.78 H new ATOM 0 HB2 SER A 39 12.480 18.470 -6.455 1.00 15.99 H new ATOM 0 HB3 SER A 39 12.938 20.104 -6.020 1.00 15.99 H new ATOM 0 HG SER A 39 14.600 18.564 -5.523 1.00 16.04 H new ATOM 561 N SER A 40 9.963 18.917 -6.551 1.00 16.39 N ATOM 562 CA SER A 40 8.817 19.231 -7.398 1.00 17.15 C ATOM 563 C SER A 40 7.548 19.378 -6.563 1.00 17.58 C ATOM 564 O SER A 40 6.631 20.110 -6.934 1.00 18.09 O ATOM 565 CB SER A 40 8.623 18.139 -8.452 1.00 17.23 C ATOM 566 OG SER A 40 8.395 16.879 -7.845 1.00 16.99 O ATOM 0 H SER A 40 10.494 18.097 -6.846 1.00 16.39 H new ATOM 0 HA SER A 40 9.014 20.179 -7.898 1.00 17.15 H new ATOM 0 HB2 SER A 40 7.780 18.395 -9.094 1.00 17.23 H new ATOM 0 HB3 SER A 40 9.505 18.084 -9.090 1.00 17.23 H new ATOM 0 HG SER A 40 8.272 16.199 -8.540 1.00 16.99 H new ATOM 572 N TYR A 41 7.506 18.677 -5.435 1.00 17.50 N ATOM 573 CA TYR A 41 6.350 18.727 -4.546 1.00 18.04 C ATOM 574 C TYR A 41 6.382 19.979 -3.675 1.00 18.43 C ATOM 575 O TYR A 41 7.448 20.531 -3.403 1.00 18.38 O ATOM 576 CB TYR A 41 6.308 17.481 -3.664 1.00 17.93 C ATOM 577 CG TYR A 41 4.987 17.287 -2.955 1.00 18.01 C ATOM 578 CD1 TYR A 41 3.785 17.470 -3.626 1.00 18.43 C ATOM 579 CD2 TYR A 41 4.942 16.921 -1.616 1.00 17.81 C ATOM 580 CE1 TYR A 41 2.574 17.295 -2.982 1.00 18.66 C ATOM 581 CE2 TYR A 41 3.736 16.743 -0.965 1.00 18.05 C ATOM 582 CZ TYR A 41 2.556 16.930 -1.651 1.00 18.48 C ATOM 583 OH TYR A 41 1.353 16.756 -1.006 1.00 18.86 O ATOM 0 H TYR A 41 8.259 18.068 -5.114 1.00 17.50 H new ATOM 0 HA TYR A 41 5.452 18.761 -5.163 1.00 18.04 H new ATOM 0 HB2 TYR A 41 6.514 16.604 -4.278 1.00 17.93 H new ATOM 0 HB3 TYR A 41 7.104 17.544 -2.922 1.00 17.93 H new ATOM 0 HD1 TYR A 41 3.796 17.754 -4.668 1.00 18.43 H new ATOM 0 HD2 TYR A 41 5.865 16.773 -1.075 1.00 17.81 H new ATOM 0 HE1 TYR A 41 1.648 17.443 -3.517 1.00 18.66 H new ATOM 0 HE2 TYR A 41 3.719 16.459 0.077 1.00 18.05 H new ATOM 0 HH TYR A 41 1.515 16.499 -0.074 1.00 18.86 H new ATOM 593 N HIS A 42 5.205 20.420 -3.241 1.00 18.95 N ATOM 594 CA HIS A 42 5.095 21.606 -2.399 1.00 19.51 C ATOM 595 C HIS A 42 3.824 21.557 -1.557 1.00 19.81 C ATOM 596 O HIS A 42 2.754 21.203 -2.049 1.00 19.95 O ATOM 597 CB HIS A 42 5.102 22.871 -3.259 1.00 19.72 C ATOM 598 CG HIS A 42 3.930 22.975 -4.184 1.00 19.88 C ATOM 599 ND1 HIS A 42 2.673 23.361 -3.766 1.00 20.27 N ATOM 600 CD2 HIS A 42 3.826 22.741 -5.514 1.00 19.85 C ATOM 601 CE1 HIS A 42 1.847 23.359 -4.797 1.00 20.46 C ATOM 602 NE2 HIS A 42 2.523 22.987 -5.869 1.00 20.21 N ATOM 0 H HIS A 42 4.314 19.974 -3.459 1.00 18.95 H new ATOM 0 HA HIS A 42 5.954 21.627 -1.729 1.00 19.51 H new ATOM 0 HB2 HIS A 42 5.117 23.744 -2.606 1.00 19.72 H new ATOM 0 HB3 HIS A 42 6.020 22.896 -3.846 1.00 19.72 H new ATOM 0 HD1 HIS A 42 2.421 23.609 -2.809 1.00 20.27 H new ATOM 0 HD2 HIS A 42 4.620 22.421 -6.172 1.00 19.85 H new ATOM 0 HE1 HIS A 42 0.799 23.617 -4.768 1.00 20.46 H new ATOM 611 N CYS A 43 3.952 21.917 -0.283 1.00 20.02 N ATOM 612 CA CYS A 43 2.814 21.915 0.630 1.00 20.46 C ATOM 613 C CYS A 43 1.706 22.829 0.118 1.00 20.82 C ATOM 614 O CYS A 43 1.860 23.498 -0.904 1.00 21.10 O ATOM 615 CB CYS A 43 3.254 22.361 2.027 1.00 20.77 C ATOM 616 SG CYS A 43 2.696 21.275 3.355 1.00 20.91 S ATOM 0 H CYS A 43 4.832 22.213 0.140 1.00 20.02 H new ATOM 0 HA CYS A 43 2.426 20.898 0.686 1.00 20.46 H new ATOM 0 HB2 CYS A 43 4.342 22.419 2.052 1.00 20.77 H new ATOM 0 HB3 CYS A 43 2.877 23.367 2.212 1.00 20.77 H new TER 621 CYS A 43 HETATM 622 C1 NAG A 44 -13.266 8.203 0.525 1.00 4.57 C HETATM 623 C2 NAG A 44 -14.726 7.753 0.459 1.00 5.57 C HETATM 624 C3 NAG A 44 -15.353 7.728 1.860 1.00 6.32 C HETATM 625 C4 NAG A 44 -14.667 8.715 2.809 1.00 6.42 C HETATM 626 C5 NAG A 44 -14.218 9.965 2.051 1.00 5.83 C HETATM 627 C6 NAG A 44 -13.622 11.020 2.962 1.00 6.33 C HETATM 628 C7 NAG A 44 -16.076 8.182 -1.489 1.00 6.82 C HETATM 629 C8 NAG A 44 -16.850 9.178 -2.338 1.00 7.69 C HETATM 630 N2 NAG A 44 -15.480 8.647 -0.397 1.00 6.12 N HETATM 631 O3 NAG A 44 -15.233 6.421 2.400 1.00 6.77 O HETATM 632 O4 NAG A 44 -15.567 9.088 3.842 1.00 6.95 O HETATM 633 O5 NAG A 44 -13.174 9.623 1.019 1.00 4.92 O HETATM 634 O6 NAG A 44 -14.548 11.425 3.958 1.00 6.78 O HETATM 635 O7 NAG A 44 -16.022 6.999 -1.827 1.00 7.06 O HETATM 0 HO6 NAG A 44 -14.135 12.104 4.531 1.00 6.78 H new HETATM 0 HO4 NAG A 44 -15.622 10.065 3.891 1.00 6.95 H new HETATM 0 HO3 NAG A 44 -14.302 6.123 2.331 1.00 6.77 H new HETATM 0 HN2 NAG A 44 -15.553 9.636 -0.160 1.00 6.12 H new HETATM 0 H83 NAG A 44 -17.646 9.624 -1.741 1.00 7.69 H new HETATM 0 H82 NAG A 44 -16.176 9.960 -2.687 1.00 7.69 H new HETATM 0 H81 NAG A 44 -17.284 8.665 -3.196 1.00 7.69 H new HETATM 0 H62 NAG A 44 -12.723 10.627 3.437 1.00 6.33 H new HETATM 0 H61 NAG A 44 -13.319 11.884 2.371 1.00 6.33 H new HETATM 0 H5 NAG A 44 -15.119 10.361 1.583 1.00 5.83 H new HETATM 0 H4 NAG A 44 -13.791 8.231 3.240 1.00 6.42 H new HETATM 0 H3 NAG A 44 -16.399 8.017 1.763 1.00 6.32 H new HETATM 0 H2 NAG A 44 -14.755 6.744 0.047 1.00 5.57 H new HETATM 650 C1 NAG A 45 3.139 22.161 4.863 1.00 21.52 C HETATM 651 C2 NAG A 45 2.941 21.420 6.182 1.00 21.83 C HETATM 652 C3 NAG A 45 3.435 22.280 7.344 1.00 22.45 C HETATM 653 C4 NAG A 45 4.897 22.667 7.150 1.00 22.86 C HETATM 654 C5 NAG A 45 5.084 23.381 5.813 1.00 22.57 C HETATM 655 C6 NAG A 45 6.533 23.717 5.521 1.00 23.05 C HETATM 656 C7 NAG A 45 0.631 22.074 6.424 1.00 21.59 C HETATM 657 C8 NAG A 45 -0.819 21.665 6.627 1.00 21.51 C HETATM 658 N2 NAG A 45 1.538 21.103 6.368 1.00 21.61 N HETATM 659 O3 NAG A 45 3.305 21.548 8.554 1.00 22.79 O HETATM 660 O4 NAG A 45 5.310 23.521 8.207 1.00 23.54 O HETATM 661 O5 NAG A 45 4.584 22.522 4.690 1.00 21.93 O HETATM 662 O6 NAG A 45 6.792 23.708 4.124 1.00 23.26 O HETATM 663 O7 NAG A 45 0.920 23.266 6.318 1.00 21.74 O HETATM 0 HO6 NAG A 45 6.117 23.162 3.670 1.00 23.26 H new HETATM 0 HO4 NAG A 45 6.288 23.512 8.272 1.00 23.54 H new HETATM 0 HO3 NAG A 45 4.022 21.805 9.170 1.00 22.79 H new HETATM 0 HN2 NAG A 45 1.245 20.130 6.456 1.00 21.61 H new HETATM 0 H83 NAG A 45 -1.134 21.022 5.805 1.00 21.51 H new HETATM 0 H82 NAG A 45 -0.916 21.124 7.568 1.00 21.51 H new HETATM 0 H81 NAG A 45 -1.448 22.555 6.653 1.00 21.51 H new HETATM 0 H62 NAG A 45 6.771 24.698 5.931 1.00 23.05 H new HETATM 0 H61 NAG A 45 7.183 22.997 6.019 1.00 23.05 H new HETATM 0 H5 NAG A 45 4.517 24.309 5.888 1.00 22.57 H new HETATM 0 H4 NAG A 45 5.503 21.761 7.154 1.00 22.86 H new HETATM 0 H3 NAG A 45 2.835 23.189 7.384 1.00 22.45 H new HETATM 0 H2 NAG A 45 3.515 20.494 6.155 1.00 21.83 H new