USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 299 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 27 HIS : no HE2:sc= -0.494 K(o=-0.45,f=-1.3) USER MOD Set 1.2: A 32 LYS NZ :NH3+ -127:sc= 0.0407 (180deg=0) USER MOD Set 1.3: A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ -105:sc= 0.0486 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.00071) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -125:sc= -0.264 (180deg=-0.605) 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 139:sc= -1.12 (180deg=-3.77!) 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 33 HIS : no HD1:sc= -0.0241 X(o=-0.024,f=0) USER MOD Single : A 35 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 HD1:sc= -0.0339 X(o=-0.034,f=0) USER MOD Single : A 101 NAG O3 : rot 180:sc= 0 USER MOD Single : A 101 NAG O4 : rot 150:sc= -0.0215 USER MOD Single : A 101 NAG O6 : rot -30:sc= 0.0112 USER MOD Single : A 102 NAG O3 : rot 180:sc= 0 USER MOD Single : A 102 NAG O4 : rot 150:sc=-0.00775 USER MOD Single : A 102 NAG O6 : rot -28:sc= 0.0135 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.196 -1.596 -3.552 1.00 0.00 N ATOM 2 CA LYS A 1 2.637 -1.175 -4.876 1.00 0.00 C ATOM 3 C LYS A 1 4.159 -1.126 -4.953 1.00 0.00 C ATOM 4 O LYS A 1 4.854 -1.057 -3.939 1.00 0.00 O ATOM 5 CB LYS A 1 2.054 0.199 -5.218 1.00 0.00 C ATOM 6 CG LYS A 1 0.764 0.130 -6.016 1.00 0.00 C ATOM 7 CD LYS A 1 -0.033 1.419 -5.901 1.00 0.00 C ATOM 8 CE LYS A 1 -1.522 1.172 -6.082 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.145 0.610 -4.852 1.00 0.00 N ATOM 0 H1 LYS A 1 1.864 -2.581 -3.593 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.989 -1.526 -2.883 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.419 -0.982 -3.233 1.00 0.00 H new ATOM 0 HA LYS A 1 2.278 -1.906 -5.600 1.00 0.00 H new ATOM 0 HB2 LYS A 1 1.871 0.747 -4.294 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.792 0.767 -5.784 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.993 -0.065 -7.064 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.160 -0.705 -5.661 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.146 1.873 -4.926 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.313 2.130 -6.651 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.016 2.108 -6.344 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.678 0.485 -6.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.043 0.147 -5.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.502 -0.087 -4.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.326 1.377 -4.173 1.00 0.00 H new ATOM 23 N PRO A 2 4.692 -1.160 -6.183 1.00 0.00 N ATOM 24 CA PRO A 2 6.138 -1.119 -6.421 1.00 0.00 C ATOM 25 C PRO A 2 6.741 0.243 -6.092 1.00 0.00 C ATOM 26 O PRO A 2 6.087 1.091 -5.487 1.00 0.00 O ATOM 27 CB PRO A 2 6.260 -1.409 -7.919 1.00 0.00 C ATOM 28 CG PRO A 2 4.957 -0.974 -8.496 1.00 0.00 C ATOM 29 CD PRO A 2 3.924 -1.242 -7.437 1.00 0.00 C ATOM 0 HA PRO A 2 6.675 -1.828 -5.791 1.00 0.00 H new ATOM 0 HB2 PRO A 2 7.092 -0.861 -8.362 1.00 0.00 H new ATOM 0 HB3 PRO A 2 6.441 -2.468 -8.104 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.981 0.083 -8.759 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.731 -1.525 -9.409 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.120 -0.507 -7.465 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.464 -2.222 -7.563 1.00 0.00 H new ATOM 37 N ALA A 3 7.991 0.444 -6.495 1.00 0.00 N ATOM 38 CA ALA A 3 8.681 1.704 -6.245 1.00 0.00 C ATOM 39 C ALA A 3 8.445 2.694 -7.380 1.00 0.00 C ATOM 40 O ALA A 3 9.104 3.731 -7.459 1.00 0.00 O ATOM 41 CB ALA A 3 10.171 1.461 -6.055 1.00 0.00 C ATOM 0 H ALA A 3 8.547 -0.249 -6.996 1.00 0.00 H new ATOM 0 HA ALA A 3 8.275 2.137 -5.331 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.674 2.410 -5.869 1.00 0.00 H new ATOM 0 HB2 ALA A 3 10.326 0.796 -5.205 1.00 0.00 H new ATOM 0 HB3 ALA A 3 10.582 1.002 -6.954 1.00 0.00 H new ATOM 47 N TRP A 4 7.503 2.367 -8.257 1.00 0.00 N ATOM 48 CA TRP A 4 7.181 3.228 -9.390 1.00 0.00 C ATOM 49 C TRP A 4 5.864 3.962 -9.158 1.00 0.00 C ATOM 50 O TRP A 4 5.761 5.165 -9.400 1.00 0.00 O ATOM 51 CB TRP A 4 7.101 2.405 -10.676 1.00 0.00 C ATOM 52 CG TRP A 4 7.810 1.088 -10.584 1.00 0.00 C ATOM 53 CD1 TRP A 4 9.086 0.873 -10.147 1.00 0.00 C ATOM 54 CD2 TRP A 4 7.283 -0.195 -10.938 1.00 0.00 C ATOM 55 NE1 TRP A 4 9.384 -0.467 -10.209 1.00 0.00 N ATOM 56 CE2 TRP A 4 8.294 -1.144 -10.690 1.00 0.00 C ATOM 57 CE3 TRP A 4 6.055 -0.636 -11.439 1.00 0.00 C ATOM 58 CZ2 TRP A 4 8.114 -2.504 -10.927 1.00 0.00 C ATOM 59 CZ3 TRP A 4 5.877 -1.986 -11.674 1.00 0.00 C ATOM 60 CH2 TRP A 4 6.901 -2.907 -11.417 1.00 0.00 C ATOM 0 H TRP A 4 6.949 1.512 -8.206 1.00 0.00 H new ATOM 0 HA TRP A 4 7.975 3.968 -9.490 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.054 2.229 -10.922 1.00 0.00 H new ATOM 0 HB3 TRP A 4 7.528 2.983 -11.496 1.00 0.00 H new ATOM 0 HD1 TRP A 4 9.761 1.643 -9.803 1.00 0.00 H new ATOM 0 HE1 TRP A 4 10.273 -0.889 -9.940 1.00 0.00 H new ATOM 0 HE3 TRP A 4 5.259 0.066 -11.639 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 8.903 -3.215 -10.731 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.932 -2.337 -12.062 1.00 0.00 H new ATOM 0 HH2 TRP A 4 6.730 -3.956 -11.609 1.00 0.00 H new ATOM 71 N CYS A 5 4.859 3.231 -8.689 1.00 0.00 N ATOM 72 CA CYS A 5 3.548 3.811 -8.425 1.00 0.00 C ATOM 73 C CYS A 5 3.451 4.303 -6.984 1.00 0.00 C ATOM 74 O CYS A 5 4.451 4.362 -6.269 1.00 0.00 O ATOM 75 CB CYS A 5 2.447 2.785 -8.701 1.00 0.00 C ATOM 76 SG CYS A 5 2.671 1.852 -10.249 1.00 0.00 S ATOM 0 H CYS A 5 4.928 2.234 -8.484 1.00 0.00 H new ATOM 0 HA CYS A 5 3.415 4.663 -9.091 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.403 2.082 -7.869 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.486 3.299 -8.735 1.00 0.00 H new ATOM 81 N TRP A 6 2.241 4.656 -6.566 1.00 0.00 N ATOM 82 CA TRP A 6 2.013 5.142 -5.210 1.00 0.00 C ATOM 83 C TRP A 6 0.581 4.865 -4.765 1.00 0.00 C ATOM 84 O TRP A 6 0.348 4.364 -3.665 1.00 0.00 O ATOM 85 CB TRP A 6 2.304 6.642 -5.128 1.00 0.00 C ATOM 86 CG TRP A 6 3.044 7.036 -3.886 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.373 7.333 -3.783 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.496 7.176 -2.571 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.685 7.648 -2.482 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.551 7.560 -1.719 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.218 7.016 -2.029 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.364 7.784 -0.357 1.00 0.00 C ATOM 93 CZ3 TRP A 6 1.034 7.238 -0.678 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.102 7.620 0.145 1.00 0.00 C ATOM 0 H TRP A 6 1.403 4.615 -7.146 1.00 0.00 H new ATOM 0 HA TRP A 6 2.690 4.610 -4.542 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.887 6.940 -6.000 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.363 7.190 -5.171 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.076 7.322 -4.603 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.611 7.906 -2.140 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.388 6.724 -2.656 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.186 8.077 0.280 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.051 7.115 -0.249 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.925 7.788 1.197 1.00 0.00 H new ATOM 105 N TYR A 7 -0.375 5.195 -5.627 1.00 0.00 N ATOM 106 CA TYR A 7 -1.785 4.983 -5.321 1.00 0.00 C ATOM 107 C TYR A 7 -2.658 5.298 -6.532 1.00 0.00 C ATOM 108 O TYR A 7 -2.162 5.446 -7.649 1.00 0.00 O ATOM 109 CB TYR A 7 -2.207 5.851 -4.135 1.00 0.00 C ATOM 110 CG TYR A 7 -3.097 5.132 -3.145 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.702 3.929 -2.573 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.331 5.656 -2.783 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.512 3.268 -1.669 1.00 0.00 C ATOM 114 CE2 TYR A 7 -5.146 5.004 -1.878 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.732 3.810 -1.325 1.00 0.00 C ATOM 116 OH TYR A 7 -5.542 3.156 -0.425 1.00 0.00 O ATOM 0 H TYR A 7 -0.199 5.610 -6.542 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.921 3.933 -5.061 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.315 6.205 -3.619 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.730 6.732 -4.508 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.746 3.503 -2.839 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.659 6.589 -3.216 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.191 2.333 -1.235 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.102 5.427 -1.605 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.365 3.671 -0.291 1.00 0.00 H new ATOM 126 N THR A 8 -3.964 5.400 -6.302 1.00 0.00 N ATOM 127 CA THR A 8 -4.907 5.697 -7.372 1.00 0.00 C ATOM 128 C THR A 8 -5.282 7.174 -7.380 1.00 0.00 C ATOM 129 O THR A 8 -6.359 7.550 -7.847 1.00 0.00 O ATOM 130 CB THR A 8 -6.190 4.854 -7.239 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.862 3.526 -6.817 1.00 0.00 O ATOM 132 CG2 THR A 8 -6.942 4.801 -8.561 1.00 0.00 C ATOM 0 H THR A 8 -4.392 5.281 -5.384 1.00 0.00 H new ATOM 0 HA THR A 8 -4.411 5.446 -8.310 1.00 0.00 H new ATOM 0 HB THR A 8 -6.831 5.323 -6.493 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.683 2.997 -6.733 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.844 4.201 -8.443 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.216 5.811 -8.865 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.305 4.353 -9.324 1.00 0.00 H new ATOM 140 N LEU A 9 -4.388 8.009 -6.862 1.00 0.00 N ATOM 141 CA LEU A 9 -4.625 9.448 -6.811 1.00 0.00 C ATOM 142 C LEU A 9 -4.697 10.038 -8.216 1.00 0.00 C ATOM 143 O LEU A 9 -5.370 11.043 -8.443 1.00 0.00 O ATOM 144 CB LEU A 9 -3.519 10.138 -6.011 1.00 0.00 C ATOM 145 CG LEU A 9 -3.825 10.409 -4.538 1.00 0.00 C ATOM 146 CD1 LEU A 9 -4.904 11.471 -4.403 1.00 0.00 C ATOM 147 CD2 LEU A 9 -4.246 9.126 -3.836 1.00 0.00 C ATOM 0 H LEU A 9 -3.493 7.715 -6.471 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.582 9.617 -6.317 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.620 9.524 -6.068 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.287 11.087 -6.494 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.918 10.780 -4.061 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.108 11.650 -3.347 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.564 12.396 -4.869 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.814 11.129 -4.896 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.460 9.338 -2.788 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.139 8.725 -4.315 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.441 8.394 -3.901 1.00 0.00 H new ATOM 159 N ALA A 10 -4.000 9.406 -9.154 1.00 0.00 N ATOM 160 CA ALA A 10 -3.989 9.866 -10.537 1.00 0.00 C ATOM 161 C ALA A 10 -3.340 11.241 -10.653 1.00 0.00 C ATOM 162 O ALA A 10 -3.982 12.209 -11.058 1.00 0.00 O ATOM 163 CB ALA A 10 -5.404 9.900 -11.094 1.00 0.00 C ATOM 0 H ALA A 10 -3.436 8.574 -8.981 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.397 9.163 -11.123 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.380 10.245 -12.128 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.834 8.899 -11.056 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.013 10.580 -10.498 1.00 0.00 H new ATOM 169 N MET A 11 -2.062 11.319 -10.294 1.00 0.00 N ATOM 170 CA MET A 11 -1.327 12.577 -10.358 1.00 0.00 C ATOM 171 C MET A 11 -1.231 13.078 -11.796 1.00 0.00 C ATOM 172 O MET A 11 -1.840 14.086 -12.154 1.00 0.00 O ATOM 173 CB MET A 11 0.076 12.402 -9.773 1.00 0.00 C ATOM 174 CG MET A 11 0.088 11.709 -8.420 1.00 0.00 C ATOM 175 SD MET A 11 0.953 10.127 -8.458 1.00 0.00 S ATOM 176 CE MET A 11 0.233 9.313 -7.034 1.00 0.00 C ATOM 0 H MET A 11 -1.515 10.527 -9.956 1.00 0.00 H new ATOM 0 HA MET A 11 -1.870 13.317 -9.769 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.683 11.827 -10.472 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.545 13.381 -9.675 1.00 0.00 H new ATOM 0 HG2 MET A 11 0.563 12.361 -7.686 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.938 11.550 -8.088 1.00 0.00 H new ATOM 0 HE1 MET A 11 1.026 8.992 -6.359 1.00 0.00 H new ATOM 0 HE2 MET A 11 -0.428 10.006 -6.514 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.338 8.444 -7.362 1.00 0.00 H new ATOM 186 N CYS A 12 -0.464 12.368 -12.616 1.00 0.00 N ATOM 187 CA CYS A 12 -0.288 12.741 -14.014 1.00 0.00 C ATOM 188 C CYS A 12 -1.636 12.858 -14.719 1.00 0.00 C ATOM 189 O CYS A 12 -2.630 12.282 -14.281 1.00 0.00 O ATOM 190 CB CYS A 12 0.588 11.711 -14.732 1.00 0.00 C ATOM 191 SG CYS A 12 -0.247 10.126 -15.061 1.00 0.00 S ATOM 0 H CYS A 12 0.046 11.530 -12.336 1.00 0.00 H new ATOM 0 HA CYS A 12 0.205 13.713 -14.046 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.927 12.134 -15.678 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.477 11.523 -14.130 1.00 0.00 H new ATOM 196 N GLY A 13 -1.660 13.610 -15.816 1.00 0.00 N ATOM 197 CA GLY A 13 -2.890 13.790 -16.564 1.00 0.00 C ATOM 198 C GLY A 13 -3.654 15.027 -16.136 1.00 0.00 C ATOM 199 O GLY A 13 -4.448 15.571 -16.902 1.00 0.00 O ATOM 0 H GLY A 13 -0.850 14.097 -16.199 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.658 13.860 -17.627 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.523 12.912 -16.433 1.00 0.00 H new ATOM 203 N ALA A 14 -3.415 15.472 -14.906 1.00 0.00 N ATOM 204 CA ALA A 14 -4.086 16.652 -14.377 1.00 0.00 C ATOM 205 C ALA A 14 -3.126 17.833 -14.279 1.00 0.00 C ATOM 206 O ALA A 14 -3.298 18.718 -13.443 1.00 0.00 O ATOM 207 CB ALA A 14 -4.692 16.349 -13.014 1.00 0.00 C ATOM 0 H ALA A 14 -2.761 15.032 -14.258 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.886 16.923 -15.066 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.190 17.240 -12.631 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.417 15.541 -13.110 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.903 16.049 -12.324 1.00 0.00 H new ATOM 213 N GLY A 15 -2.112 17.838 -15.140 1.00 0.00 N ATOM 214 CA GLY A 15 -1.139 18.914 -15.133 1.00 0.00 C ATOM 215 C GLY A 15 0.166 18.512 -14.474 1.00 0.00 C ATOM 216 O GLY A 15 1.207 19.120 -14.720 1.00 0.00 O ATOM 0 H GLY A 15 -1.948 17.116 -15.842 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.943 19.229 -16.158 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.557 19.774 -14.610 1.00 0.00 H new ATOM 220 N TYR A 16 0.109 17.486 -13.632 1.00 0.00 N ATOM 221 CA TYR A 16 1.294 17.006 -12.931 1.00 0.00 C ATOM 222 C TYR A 16 2.413 16.679 -13.915 1.00 0.00 C ATOM 223 O TYR A 16 3.595 16.816 -13.596 1.00 0.00 O ATOM 224 CB TYR A 16 0.954 15.769 -12.099 1.00 0.00 C ATOM 225 CG TYR A 16 0.658 16.077 -10.648 1.00 0.00 C ATOM 226 CD1 TYR A 16 -0.601 16.514 -10.253 1.00 0.00 C ATOM 227 CD2 TYR A 16 1.636 15.931 -9.673 1.00 0.00 C ATOM 228 CE1 TYR A 16 -0.875 16.798 -8.930 1.00 0.00 C ATOM 229 CE2 TYR A 16 1.370 16.211 -8.346 1.00 0.00 C ATOM 230 CZ TYR A 16 0.113 16.645 -7.980 1.00 0.00 C ATOM 231 OH TYR A 16 -0.157 16.925 -6.660 1.00 0.00 O ATOM 0 H TYR A 16 -0.745 16.971 -13.418 1.00 0.00 H new ATOM 0 HA TYR A 16 1.638 17.799 -12.267 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.090 15.272 -12.540 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.786 15.067 -12.150 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.378 16.633 -10.994 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.622 15.593 -9.957 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.858 17.138 -8.640 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.142 16.091 -7.600 1.00 0.00 H new ATOM 0 HH TYR A 16 0.645 16.764 -6.121 1.00 0.00 H new ATOM 241 N ASP A 17 2.032 16.247 -15.112 1.00 0.00 N ATOM 242 CA ASP A 17 3.002 15.902 -16.145 1.00 0.00 C ATOM 243 C ASP A 17 2.736 16.687 -17.425 1.00 0.00 C ATOM 244 O ASP A 17 1.863 17.554 -17.463 1.00 0.00 O ATOM 245 CB ASP A 17 2.959 14.400 -16.434 1.00 0.00 C ATOM 246 CG ASP A 17 3.341 13.567 -15.226 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.700 13.729 -14.167 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.282 12.753 -15.340 1.00 0.00 O ATOM 0 H ASP A 17 1.058 16.127 -15.391 1.00 0.00 H new ATOM 0 HA ASP A 17 3.994 16.165 -15.779 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.956 14.124 -16.759 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.635 14.172 -17.258 1.00 0.00 H new ATOM 253 N SER A 18 3.495 16.378 -18.471 1.00 0.00 N ATOM 254 CA SER A 18 3.344 17.058 -19.753 1.00 0.00 C ATOM 255 C SER A 18 2.226 16.425 -20.575 1.00 0.00 C ATOM 256 O SER A 18 2.563 15.455 -21.252 1.00 0.00 O ATOM 257 CB SER A 18 4.657 17.012 -20.536 1.00 0.00 C ATOM 258 OG SER A 18 5.602 17.923 -20.001 1.00 0.00 O ATOM 0 H SER A 18 4.221 15.661 -18.457 1.00 0.00 H new ATOM 0 HA SER A 18 3.083 18.098 -19.556 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.065 16.002 -20.509 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.469 17.251 -21.583 1.00 0.00 H new ATOM 263 N GLY A 19 1.091 16.427 -19.855 1.00 0.00 N ATOM 264 CA GLY A 19 0.188 15.291 -19.877 1.00 0.00 C ATOM 265 C GLY A 19 0.855 14.030 -20.390 1.00 0.00 C ATOM 266 O GLY A 19 0.655 13.636 -21.540 1.00 0.00 O ATOM 0 H GLY A 19 0.790 17.199 -19.260 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.192 15.114 -18.871 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.671 15.526 -20.506 1.00 0.00 H new ATOM 270 N THR A 20 1.652 13.395 -19.537 1.00 0.00 N ATOM 271 CA THR A 20 2.353 12.173 -19.912 1.00 0.00 C ATOM 272 C THR A 20 2.601 11.287 -18.696 1.00 0.00 C ATOM 273 O THR A 20 2.963 11.773 -17.624 1.00 0.00 O ATOM 274 CB THR A 20 3.700 12.483 -20.590 1.00 0.00 C ATOM 275 OG1 THR A 20 4.221 11.302 -21.209 1.00 0.00 O ATOM 276 CG2 THR A 20 4.705 13.018 -19.580 1.00 0.00 C ATOM 0 H THR A 20 1.828 13.706 -18.582 1.00 0.00 H new ATOM 0 HA THR A 20 1.712 11.645 -20.619 1.00 0.00 H new ATOM 0 HB THR A 20 3.531 13.246 -21.350 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.077 11.509 -21.639 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.649 13.230 -20.083 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.319 13.934 -19.133 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.868 12.274 -18.800 1.00 0.00 H new ATOM 284 N CYS A 21 2.405 9.984 -18.869 1.00 0.00 N ATOM 285 CA CYS A 21 2.608 9.029 -17.787 1.00 0.00 C ATOM 286 C CYS A 21 3.475 7.861 -18.247 1.00 0.00 C ATOM 287 O CYS A 21 3.992 7.861 -19.364 1.00 0.00 O ATOM 288 CB CYS A 21 1.262 8.510 -17.277 1.00 0.00 C ATOM 289 SG CYS A 21 0.019 9.813 -17.003 1.00 0.00 S ATOM 0 H CYS A 21 2.105 9.565 -19.750 1.00 0.00 H new ATOM 0 HA CYS A 21 3.123 9.543 -16.975 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.867 7.791 -17.994 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.422 7.973 -16.342 1.00 0.00 H new ATOM 294 N ASP A 22 3.629 6.867 -17.378 1.00 0.00 N ATOM 295 CA ASP A 22 4.432 5.692 -17.695 1.00 0.00 C ATOM 296 C ASP A 22 3.936 4.472 -16.926 1.00 0.00 C ATOM 297 O ASP A 22 3.269 3.601 -17.486 1.00 0.00 O ATOM 298 CB ASP A 22 5.904 5.951 -17.372 1.00 0.00 C ATOM 299 CG ASP A 22 6.746 6.141 -18.618 1.00 0.00 C ATOM 300 OD1 ASP A 22 7.061 5.130 -19.281 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.090 7.300 -18.930 1.00 0.00 O ATOM 0 H ASP A 22 3.208 6.852 -16.449 1.00 0.00 H new ATOM 0 HA ASP A 22 4.333 5.492 -18.762 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.984 6.838 -16.744 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.299 5.115 -16.794 1.00 0.00 H new ATOM 306 N TYR A 23 4.266 4.415 -15.641 1.00 0.00 N ATOM 307 CA TYR A 23 3.858 3.300 -14.795 1.00 0.00 C ATOM 308 C TYR A 23 2.340 3.255 -14.647 1.00 0.00 C ATOM 309 O TYR A 23 1.761 2.201 -14.389 1.00 0.00 O ATOM 310 CB TYR A 23 4.513 3.410 -13.417 1.00 0.00 C ATOM 311 CG TYR A 23 5.982 3.761 -13.472 1.00 0.00 C ATOM 312 CD1 TYR A 23 6.893 2.924 -14.105 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.461 4.927 -12.889 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.237 3.239 -14.157 1.00 0.00 C ATOM 315 CE2 TYR A 23 7.803 5.251 -12.937 1.00 0.00 C ATOM 316 CZ TYR A 23 8.687 4.404 -13.572 1.00 0.00 C ATOM 317 OH TYR A 23 10.025 4.723 -13.621 1.00 0.00 O ATOM 0 H TYR A 23 4.815 5.128 -15.162 1.00 0.00 H new ATOM 0 HA TYR A 23 4.186 2.377 -15.273 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.989 4.167 -12.834 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.394 2.463 -12.891 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.544 2.011 -14.564 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.772 5.592 -12.389 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.931 2.577 -14.653 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.158 6.163 -12.480 1.00 0.00 H new ATOM 0 HH TYR A 23 10.175 5.576 -13.163 1.00 0.00 H new ATOM 327 N MET A 24 1.702 4.409 -14.814 1.00 0.00 N ATOM 328 CA MET A 24 0.251 4.503 -14.702 1.00 0.00 C ATOM 329 C MET A 24 -0.433 3.662 -15.775 1.00 0.00 C ATOM 330 O MET A 24 -1.401 2.953 -15.498 1.00 0.00 O ATOM 331 CB MET A 24 -0.198 5.961 -14.817 1.00 0.00 C ATOM 332 CG MET A 24 0.109 6.791 -13.581 1.00 0.00 C ATOM 333 SD MET A 24 1.761 7.513 -13.621 1.00 0.00 S ATOM 334 CE MET A 24 2.647 6.394 -12.540 1.00 0.00 C ATOM 0 H MET A 24 2.167 5.292 -15.027 1.00 0.00 H new ATOM 0 HA MET A 24 -0.038 4.118 -13.724 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.289 6.415 -15.680 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.271 5.988 -15.006 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.629 7.588 -13.491 1.00 0.00 H new ATOM 0 HG3 MET A 24 0.012 6.165 -12.694 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.633 6.189 -12.957 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.757 6.850 -11.556 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.091 5.461 -12.448 1.00 0.00 H new ATOM 344 N TYR A 25 0.075 3.746 -16.999 1.00 0.00 N ATOM 345 CA TYR A 25 -0.489 2.995 -18.114 1.00 0.00 C ATOM 346 C TYR A 25 -0.277 1.496 -17.924 1.00 0.00 C ATOM 347 O TYR A 25 -0.849 0.680 -18.647 1.00 0.00 O ATOM 348 CB TYR A 25 0.141 3.448 -19.432 1.00 0.00 C ATOM 349 CG TYR A 25 -0.436 4.739 -19.968 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.440 5.894 -19.197 1.00 0.00 C ATOM 351 CD2 TYR A 25 -0.978 4.802 -21.246 1.00 0.00 C ATOM 352 CE1 TYR A 25 -0.967 7.075 -19.682 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.506 5.979 -21.740 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.499 7.113 -20.954 1.00 0.00 C ATOM 355 OH TYR A 25 -2.024 8.288 -21.441 1.00 0.00 O ATOM 0 H TYR A 25 0.877 4.327 -17.244 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.561 3.191 -18.146 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.214 3.572 -19.288 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.008 2.664 -20.177 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.024 5.868 -18.201 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.987 3.916 -21.863 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.963 7.964 -19.069 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.922 6.011 -22.736 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.356 8.145 -22.352 1.00 0.00 H new ATOM 365 N SER A 26 0.550 1.142 -16.946 1.00 0.00 N ATOM 366 CA SER A 26 0.842 -0.258 -16.661 1.00 0.00 C ATOM 367 C SER A 26 -0.201 -0.850 -15.717 1.00 0.00 C ATOM 368 O SER A 26 0.100 -1.738 -14.919 1.00 0.00 O ATOM 369 CB SER A 26 2.237 -0.396 -16.049 1.00 0.00 C ATOM 370 OG SER A 26 2.812 -1.652 -16.367 1.00 0.00 O ATOM 0 H SER A 26 1.030 1.805 -16.337 1.00 0.00 H new ATOM 0 HA SER A 26 0.810 -0.808 -17.601 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.879 0.405 -16.416 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.175 -0.284 -14.966 1.00 0.00 H new ATOM 0 HG SER A 26 3.704 -1.715 -15.965 1.00 0.00 H new ATOM 376 N HIS A 27 -1.429 -0.349 -15.814 1.00 0.00 N ATOM 377 CA HIS A 27 -2.518 -0.828 -14.970 1.00 0.00 C ATOM 378 C HIS A 27 -2.145 -0.728 -13.493 1.00 0.00 C ATOM 379 O HIS A 27 -2.235 -1.707 -12.752 1.00 0.00 O ATOM 380 CB HIS A 27 -2.868 -2.273 -15.323 1.00 0.00 C ATOM 381 CG HIS A 27 -3.814 -2.395 -16.477 1.00 0.00 C ATOM 382 ND1 HIS A 27 -5.168 -2.160 -16.369 1.00 0.00 N ATOM 383 CD2 HIS A 27 -3.594 -2.728 -17.771 1.00 0.00 C ATOM 384 CE1 HIS A 27 -5.741 -2.345 -17.545 1.00 0.00 C ATOM 385 NE2 HIS A 27 -4.807 -2.690 -18.413 1.00 0.00 N ATOM 0 H HIS A 27 -1.694 0.388 -16.468 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.389 -0.197 -15.150 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.951 -2.814 -15.557 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.308 -2.755 -14.450 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -5.652 -1.886 -15.514 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.642 -2.977 -18.215 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.793 -2.233 -17.760 1.00 0.00 H new ATOM 393 N CYS A 28 -1.724 0.460 -13.073 1.00 0.00 N ATOM 394 CA CYS A 28 -1.335 0.688 -11.687 1.00 0.00 C ATOM 395 C CYS A 28 -2.264 1.700 -11.021 1.00 0.00 C ATOM 396 O CYS A 28 -2.339 1.776 -9.794 1.00 0.00 O ATOM 397 CB CYS A 28 0.111 1.182 -11.615 1.00 0.00 C ATOM 398 SG CYS A 28 1.029 0.584 -10.160 1.00 0.00 S ATOM 0 H CYS A 28 -1.644 1.281 -13.674 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.415 -0.259 -11.153 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.636 0.868 -12.517 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.111 2.272 -11.609 1.00 0.00 H new ATOM 403 N PHE A 29 -2.970 2.474 -11.838 1.00 0.00 N ATOM 404 CA PHE A 29 -3.893 3.481 -11.329 1.00 0.00 C ATOM 405 C PHE A 29 -5.324 3.175 -11.762 1.00 0.00 C ATOM 406 O PHE A 29 -6.283 3.583 -11.107 1.00 0.00 O ATOM 407 CB PHE A 29 -3.486 4.872 -11.821 1.00 0.00 C ATOM 408 CG PHE A 29 -2.354 5.476 -11.040 1.00 0.00 C ATOM 409 CD1 PHE A 29 -1.155 4.797 -10.895 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.490 6.723 -10.451 1.00 0.00 C ATOM 411 CE1 PHE A 29 -0.113 5.351 -10.176 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.451 7.282 -9.732 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.260 6.595 -9.595 1.00 0.00 C ATOM 0 H PHE A 29 -2.921 2.423 -12.856 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.849 3.461 -10.240 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.199 4.808 -12.871 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.349 5.535 -11.766 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.033 3.824 -11.349 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.419 7.264 -10.555 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.816 4.811 -10.069 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.570 8.255 -9.278 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.554 7.030 -9.035 1.00 0.00 H new ATOM 423 N GLY A 30 -5.460 2.454 -12.871 1.00 0.00 N ATOM 424 CA GLY A 30 -6.776 2.106 -13.373 1.00 0.00 C ATOM 425 C GLY A 30 -7.345 3.168 -14.293 1.00 0.00 C ATOM 426 O GLY A 30 -8.562 3.324 -14.397 1.00 0.00 O ATOM 0 H GLY A 30 -4.682 2.105 -13.431 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.718 1.159 -13.909 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.454 1.956 -12.533 1.00 0.00 H new ATOM 430 N VAL A 31 -6.463 3.903 -14.963 1.00 0.00 N ATOM 431 CA VAL A 31 -6.884 4.957 -15.879 1.00 0.00 C ATOM 432 C VAL A 31 -6.789 4.495 -17.329 1.00 0.00 C ATOM 433 O VAL A 31 -7.613 4.866 -18.165 1.00 0.00 O ATOM 434 CB VAL A 31 -6.033 6.229 -15.700 1.00 0.00 C ATOM 435 CG1 VAL A 31 -6.225 6.808 -14.307 1.00 0.00 C ATOM 436 CG2 VAL A 31 -4.566 5.929 -15.964 1.00 0.00 C ATOM 0 H VAL A 31 -5.452 3.788 -14.889 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.923 5.187 -15.641 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.364 6.972 -16.425 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.616 7.706 -14.199 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -7.275 7.062 -14.160 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.922 6.072 -13.562 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.979 6.838 -15.833 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.218 5.169 -15.264 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.447 5.564 -16.984 1.00 0.00 H new ATOM 446 N LYS A 32 -5.779 3.682 -17.620 1.00 0.00 N ATOM 447 CA LYS A 32 -5.577 3.166 -18.969 1.00 0.00 C ATOM 448 C LYS A 32 -6.806 2.403 -19.450 1.00 0.00 C ATOM 449 O LYS A 32 -7.527 1.801 -18.654 1.00 0.00 O ATOM 450 CB LYS A 32 -4.349 2.253 -19.009 1.00 0.00 C ATOM 451 CG LYS A 32 -3.719 2.141 -20.386 1.00 0.00 C ATOM 452 CD LYS A 32 -4.086 0.830 -21.061 1.00 0.00 C ATOM 453 CE LYS A 32 -3.454 -0.358 -20.351 1.00 0.00 C ATOM 454 NZ LYS A 32 -3.481 -1.586 -21.194 1.00 0.00 N ATOM 0 H LYS A 32 -5.088 3.366 -16.940 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.414 4.014 -19.635 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.604 2.629 -18.307 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.635 1.258 -18.668 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -4.047 2.975 -21.006 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.635 2.216 -20.299 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -5.170 0.715 -21.070 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.759 0.850 -22.100 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.423 -0.119 -20.090 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.983 -0.547 -19.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.916 -2.365 -20.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -4.036 -1.404 -22.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.510 -1.848 -21.458 1.00 0.00 H new ATOM 468 N HIS A 33 -7.040 2.431 -20.759 1.00 0.00 N ATOM 469 CA HIS A 33 -8.182 1.739 -21.346 1.00 0.00 C ATOM 470 C HIS A 33 -7.919 1.403 -22.811 1.00 0.00 C ATOM 471 O HIS A 33 -7.707 2.294 -23.634 1.00 0.00 O ATOM 472 CB HIS A 33 -9.441 2.598 -21.226 1.00 0.00 C ATOM 473 CG HIS A 33 -10.706 1.848 -21.512 1.00 0.00 C ATOM 474 ND1 HIS A 33 -11.909 2.472 -21.770 1.00 0.00 N ATOM 475 CD2 HIS A 33 -10.951 0.519 -21.581 1.00 0.00 C ATOM 476 CE1 HIS A 33 -12.839 1.558 -21.983 1.00 0.00 C ATOM 477 NE2 HIS A 33 -12.284 0.365 -21.875 1.00 0.00 N ATOM 0 H HIS A 33 -6.454 2.925 -21.432 1.00 0.00 H new ATOM 0 HA HIS A 33 -8.332 0.808 -20.799 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -9.494 3.013 -20.219 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -9.364 3.440 -21.914 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -10.232 -0.273 -21.433 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -13.877 1.754 -22.207 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -12.767 -0.526 -21.991 1.00 0.00 H new ATOM 485 N SER A 34 -7.933 0.113 -23.129 1.00 0.00 N ATOM 486 CA SER A 34 -7.691 -0.341 -24.494 1.00 0.00 C ATOM 487 C SER A 34 -8.795 -1.288 -24.955 1.00 0.00 C ATOM 488 O SER A 34 -9.623 -1.729 -24.158 1.00 0.00 O ATOM 489 CB SER A 34 -6.332 -1.038 -24.589 1.00 0.00 C ATOM 490 OG SER A 34 -6.318 -2.233 -23.828 1.00 0.00 O ATOM 0 H SER A 34 -8.109 -0.637 -22.460 1.00 0.00 H new ATOM 0 HA SER A 34 -7.689 0.532 -25.146 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.108 -1.264 -25.631 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.550 -0.367 -24.233 1.00 0.00 H new ATOM 0 HG SER A 34 -5.440 -2.660 -23.906 1.00 0.00 H new ATOM 496 N SER A 35 -8.799 -1.596 -26.248 1.00 0.00 N ATOM 497 CA SER A 35 -9.803 -2.488 -26.817 1.00 0.00 C ATOM 498 C SER A 35 -9.350 -3.942 -26.729 1.00 0.00 C ATOM 499 O SER A 35 -10.150 -4.838 -26.466 1.00 0.00 O ATOM 500 CB SER A 35 -10.078 -2.115 -28.276 1.00 0.00 C ATOM 501 OG SER A 35 -10.638 -3.207 -28.984 1.00 0.00 O ATOM 0 H SER A 35 -8.119 -1.242 -26.921 1.00 0.00 H new ATOM 0 HA SER A 35 -10.722 -2.376 -26.241 1.00 0.00 H new ATOM 0 HB2 SER A 35 -10.759 -1.265 -28.315 1.00 0.00 H new ATOM 0 HB3 SER A 35 -9.150 -1.803 -28.756 1.00 0.00 H new ATOM 0 HG SER A 35 -10.806 -2.943 -29.913 1.00 0.00 H new ATOM 507 N GLY A 36 -8.059 -4.168 -26.952 1.00 0.00 N ATOM 508 CA GLY A 36 -7.520 -5.515 -26.893 1.00 0.00 C ATOM 509 C GLY A 36 -7.108 -5.914 -25.490 1.00 0.00 C ATOM 510 O GLY A 36 -7.954 -6.102 -24.617 1.00 0.00 O ATOM 0 H GLY A 36 -7.377 -3.443 -27.172 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -8.266 -6.218 -27.263 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -6.658 -5.587 -27.556 1.00 0.00 H new ATOM 514 N GLY A 37 -5.802 -6.045 -25.273 1.00 0.00 N ATOM 515 CA GLY A 37 -5.302 -6.425 -23.965 1.00 0.00 C ATOM 516 C GLY A 37 -4.086 -5.620 -23.553 1.00 0.00 C ATOM 517 O GLY A 37 -4.028 -5.094 -22.442 1.00 0.00 O ATOM 0 H GLY A 37 -5.082 -5.895 -25.980 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.091 -6.291 -23.225 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.047 -7.485 -23.971 1.00 0.00 H new ATOM 521 N GLY A 38 -3.109 -5.525 -24.450 1.00 0.00 N ATOM 522 CA GLY A 38 -1.900 -4.779 -24.155 1.00 0.00 C ATOM 523 C GLY A 38 -1.224 -5.251 -22.883 1.00 0.00 C ATOM 524 O GLY A 38 -1.339 -6.417 -22.506 1.00 0.00 O ATOM 0 H GLY A 38 -3.134 -5.952 -25.376 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -1.205 -4.875 -24.989 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.143 -3.721 -24.062 1.00 0.00 H new ATOM 528 N GLY A 39 -0.514 -4.343 -22.220 1.00 0.00 N ATOM 529 CA GLY A 39 0.175 -4.693 -20.991 1.00 0.00 C ATOM 530 C GLY A 39 1.134 -5.853 -21.174 1.00 0.00 C ATOM 531 O GLY A 39 1.113 -6.812 -20.402 1.00 0.00 O ATOM 0 H GLY A 39 -0.404 -3.372 -22.512 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.725 -3.825 -20.626 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -0.559 -4.949 -20.227 1.00 0.00 H new ATOM 535 N SER A 40 1.975 -5.767 -22.199 1.00 0.00 N ATOM 536 CA SER A 40 2.942 -6.820 -22.484 1.00 0.00 C ATOM 537 C SER A 40 4.328 -6.232 -22.735 1.00 0.00 C ATOM 538 O SER A 40 4.475 -5.028 -22.945 1.00 0.00 O ATOM 539 CB SER A 40 2.495 -7.637 -23.698 1.00 0.00 C ATOM 540 OG SER A 40 2.955 -8.975 -23.610 1.00 0.00 O ATOM 0 H SER A 40 2.006 -4.979 -22.846 1.00 0.00 H new ATOM 0 HA SER A 40 2.996 -7.475 -21.614 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.407 -7.627 -23.766 1.00 0.00 H new ATOM 0 HB3 SER A 40 2.876 -7.177 -24.610 1.00 0.00 H new ATOM 0 HG SER A 40 2.655 -9.477 -24.397 1.00 0.00 H new ATOM 546 N TYR A 41 5.341 -7.091 -22.710 1.00 0.00 N ATOM 547 CA TYR A 41 6.715 -6.658 -22.932 1.00 0.00 C ATOM 548 C TYR A 41 7.472 -7.666 -23.792 1.00 0.00 C ATOM 549 O TYR A 41 7.090 -8.833 -23.883 1.00 0.00 O ATOM 550 CB TYR A 41 7.435 -6.470 -21.595 1.00 0.00 C ATOM 551 CG TYR A 41 8.512 -5.410 -21.631 1.00 0.00 C ATOM 552 CD1 TYR A 41 9.820 -5.732 -21.971 1.00 0.00 C ATOM 553 CD2 TYR A 41 8.222 -4.086 -21.324 1.00 0.00 C ATOM 554 CE1 TYR A 41 10.808 -4.766 -22.004 1.00 0.00 C ATOM 555 CE2 TYR A 41 9.203 -3.114 -21.356 1.00 0.00 C ATOM 556 CZ TYR A 41 10.494 -3.459 -21.697 1.00 0.00 C ATOM 557 OH TYR A 41 11.474 -2.494 -21.728 1.00 0.00 O ATOM 0 H TYR A 41 5.236 -8.091 -22.538 1.00 0.00 H new ATOM 0 HA TYR A 41 6.688 -5.705 -23.460 1.00 0.00 H new ATOM 0 HB2 TYR A 41 6.703 -6.206 -20.832 1.00 0.00 H new ATOM 0 HB3 TYR A 41 7.880 -7.419 -21.295 1.00 0.00 H new ATOM 0 HD1 TYR A 41 10.069 -6.755 -22.214 1.00 0.00 H new ATOM 0 HD2 TYR A 41 7.212 -3.812 -21.056 1.00 0.00 H new ATOM 0 HE1 TYR A 41 11.820 -5.033 -22.269 1.00 0.00 H new ATOM 0 HE2 TYR A 41 8.960 -2.090 -21.115 1.00 0.00 H new ATOM 0 HH TYR A 41 11.087 -1.627 -21.487 1.00 0.00 H new ATOM 567 N HIS A 42 8.549 -7.206 -24.422 1.00 0.00 N ATOM 568 CA HIS A 42 9.361 -8.066 -25.275 1.00 0.00 C ATOM 569 C HIS A 42 10.539 -8.645 -24.497 1.00 0.00 C ATOM 570 O HIS A 42 11.648 -8.755 -25.020 1.00 0.00 O ATOM 571 CB HIS A 42 9.870 -7.284 -26.486 1.00 0.00 C ATOM 572 CG HIS A 42 8.853 -7.140 -27.576 1.00 0.00 C ATOM 573 ND1 HIS A 42 9.160 -6.667 -28.834 1.00 0.00 N ATOM 574 CD2 HIS A 42 7.527 -7.412 -27.592 1.00 0.00 C ATOM 575 CE1 HIS A 42 8.067 -6.652 -29.576 1.00 0.00 C ATOM 576 NE2 HIS A 42 7.062 -7.100 -28.846 1.00 0.00 N ATOM 0 H HIS A 42 8.879 -6.243 -24.358 1.00 0.00 H new ATOM 0 HA HIS A 42 8.736 -8.889 -25.620 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.186 -6.292 -26.161 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.752 -7.784 -26.887 1.00 0.00 H new ATOM 0 HD2 HIS A 42 6.943 -7.802 -26.771 1.00 0.00 H new ATOM 0 HE1 HIS A 42 8.006 -6.328 -30.605 1.00 0.00 H new ATOM 0 HE2 HIS A 42 6.097 -7.198 -29.162 1.00 0.00 H new ATOM 584 N CYS A 43 10.291 -9.014 -23.245 1.00 0.00 N ATOM 585 CA CYS A 43 11.330 -9.581 -22.394 1.00 0.00 C ATOM 586 C CYS A 43 11.804 -10.926 -22.937 1.00 0.00 C ATOM 587 O CYS A 43 11.048 -11.895 -22.888 1.00 0.00 O ATOM 588 CB CYS A 43 10.812 -9.749 -20.964 1.00 0.00 C ATOM 589 SG CYS A 43 12.043 -10.424 -19.802 1.00 0.00 S ATOM 0 H CYS A 43 9.379 -8.930 -22.797 1.00 0.00 H new ATOM 0 HA CYS A 43 12.176 -8.893 -22.388 1.00 0.00 H new ATOM 0 HB2 CYS A 43 10.473 -8.781 -20.596 1.00 0.00 H new ATOM 0 HB3 CYS A 43 9.943 -10.407 -20.979 1.00 0.00 H new TER 594 CYS A 43 HETATM 595 C1 NAG A 101 6.308 19.069 -20.400 1.00 0.00 C HETATM 596 C2 NAG A 101 6.734 20.122 -19.376 1.00 0.00 C HETATM 597 C3 NAG A 101 7.284 21.347 -20.115 1.00 0.00 C HETATM 598 C4 NAG A 101 8.384 20.885 -21.077 1.00 0.00 C HETATM 599 C5 NAG A 101 7.833 19.774 -21.972 1.00 0.00 C HETATM 600 C6 NAG A 101 8.917 19.331 -22.957 1.00 0.00 C HETATM 601 C7 NAG A 101 5.296 19.856 -17.427 1.00 0.00 C HETATM 602 C8 NAG A 101 4.108 20.262 -16.595 1.00 0.00 C HETATM 603 N2 NAG A 101 5.579 20.517 -18.567 1.00 0.00 N HETATM 604 O3 NAG A 101 7.826 22.278 -19.178 1.00 0.00 O HETATM 605 O4 NAG A 101 8.809 21.984 -21.885 1.00 0.00 O HETATM 606 O5 NAG A 101 7.434 18.663 -21.173 1.00 0.00 O HETATM 607 O6 NAG A 101 8.402 18.297 -23.799 1.00 0.00 O HETATM 608 O7 NAG A 101 5.999 18.935 -17.071 1.00 0.00 O HETATM 0 HO6 NAG A 101 7.724 17.784 -23.311 1.00 0.00 H new HETATM 0 HO4 NAG A 101 9.752 21.868 -22.125 1.00 0.00 H new HETATM 0 HO3 NAG A 101 8.177 23.057 -19.657 1.00 0.00 H new HETATM 0 HN2 NAG A 101 4.988 21.293 -18.866 1.00 0.00 H new HETATM 0 H83 NAG A 101 4.224 21.298 -16.276 1.00 0.00 H new HETATM 0 H82 NAG A 101 3.198 20.165 -17.188 1.00 0.00 H new HETATM 0 H81 NAG A 101 4.041 19.618 -15.718 1.00 0.00 H new HETATM 0 H62 NAG A 101 9.243 20.178 -23.561 1.00 0.00 H new HETATM 0 H61 NAG A 101 9.791 18.971 -22.415 1.00 0.00 H new HETATM 0 H5 NAG A 101 6.970 20.149 -22.522 1.00 0.00 H new HETATM 0 H4 NAG A 101 9.234 20.510 -20.507 1.00 0.00 H new HETATM 0 H3 NAG A 101 6.482 21.834 -20.670 1.00 0.00 H new HETATM 0 H2 NAG A 101 7.504 19.709 -18.725 1.00 0.00 H new HETATM 623 C1 NAG A 102 12.856 -10.857 -18.038 1.00 0.00 C HETATM 624 C2 NAG A 102 13.645 -11.557 -16.931 1.00 0.00 C HETATM 625 C3 NAG A 102 13.128 -11.082 -15.569 1.00 0.00 C HETATM 626 C4 NAG A 102 13.171 -9.550 -15.535 1.00 0.00 C HETATM 627 C5 NAG A 102 12.417 -9.002 -16.749 1.00 0.00 C HETATM 628 C6 NAG A 102 12.427 -7.473 -16.704 1.00 0.00 C HETATM 629 C7 NAG A 102 14.321 -13.733 -17.793 1.00 0.00 C HETATM 630 C8 NAG A 102 14.140 -15.224 -17.909 1.00 0.00 C HETATM 631 N2 NAG A 102 13.469 -13.006 -17.043 1.00 0.00 N HETATM 632 O3 NAG A 102 13.950 -11.607 -14.526 1.00 0.00 O HETATM 633 O4 NAG A 102 12.554 -9.078 -14.337 1.00 0.00 O HETATM 634 O5 NAG A 102 13.045 -9.447 -17.949 1.00 0.00 O HETATM 635 O6 NAG A 102 11.719 -6.958 -17.834 1.00 0.00 O HETATM 636 O7 NAG A 102 15.233 -13.187 -18.375 1.00 0.00 O HETATM 0 HO6 NAG A 102 11.775 -7.598 -18.574 1.00 0.00 H new HETATM 0 HO4 NAG A 102 12.969 -8.232 -14.066 1.00 0.00 H new HETATM 0 HO3 NAG A 102 13.615 -11.298 -13.658 1.00 0.00 H new HETATM 0 HN2 NAG A 102 12.701 -13.466 -16.553 1.00 0.00 H new HETATM 0 H83 NAG A 102 14.209 -15.677 -16.920 1.00 0.00 H new HETATM 0 H82 NAG A 102 13.162 -15.439 -18.339 1.00 0.00 H new HETATM 0 H81 NAG A 102 14.918 -15.636 -18.552 1.00 0.00 H new HETATM 0 H62 NAG A 102 11.965 -7.123 -15.781 1.00 0.00 H new HETATM 0 H61 NAG A 102 13.453 -7.105 -16.706 1.00 0.00 H new HETATM 0 H5 NAG A 102 11.389 -9.362 -16.728 1.00 0.00 H new HETATM 0 H4 NAG A 102 14.207 -9.212 -15.561 1.00 0.00 H new HETATM 0 H3 NAG A 102 12.106 -11.431 -15.421 1.00 0.00 H new HETATM 0 H2 NAG A 102 14.704 -11.316 -17.027 1.00 0.00 H new