USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 274 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 THR OG1 : rot 13:sc= 0.289! USER MOD Single : A 3 THR OG1 : rot 129:sc= -10.1! USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 CYS SG : rot 96:sc= -12.2! USER MOD Single : A 11 LYS NZ :NH3+ 172:sc= -6.7! (180deg=-7.13!) USER MOD Single : A 13 LYS NZ :NH3+ -126:sc= -2.66! (180deg=-3.88!) USER MOD Single : A 17 THR OG1 : rot -30:sc= -0.794! USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 164:sc= 0.539 (180deg=0.0307) USER MOD Single : A 22 THR OG1 : rot -6:sc= 0.69 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 106:sc= -0.192 USER MOD Single : A 27 HIS : no HD1:sc= -10.6! C(o=-11!,f=-20!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0.0241 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N THR A 2 -1.020 -6.361 3.376 1.00 0.00 N ATOM 12 CA THR A 2 -0.775 -7.226 4.516 1.00 0.00 C ATOM 13 C THR A 2 0.210 -8.336 4.143 1.00 0.00 C ATOM 14 O THR A 2 0.680 -9.073 5.009 1.00 0.00 O ATOM 15 CB THR A 2 -2.124 -7.753 5.008 1.00 0.00 C ATOM 16 OG1 THR A 2 -1.796 -8.947 5.713 1.00 0.00 O ATOM 17 CG2 THR A 2 -3.021 -8.231 3.863 1.00 0.00 C ATOM 0 HA THR A 2 -0.305 -6.678 5.333 1.00 0.00 H new ATOM 0 HB THR A 2 -2.636 -6.970 5.567 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.828 -8.984 5.861 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.965 -8.595 4.268 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.214 -7.402 3.181 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.524 -9.037 3.323 1.00 0.00 H new ATOM 25 N THR A 3 0.494 -8.420 2.851 1.00 0.00 N ATOM 26 CA THR A 3 1.415 -9.426 2.352 1.00 0.00 C ATOM 27 C THR A 3 2.801 -9.237 2.970 1.00 0.00 C ATOM 28 O THR A 3 3.025 -9.599 4.123 1.00 0.00 O ATOM 29 CB THR A 3 1.416 -9.350 0.824 1.00 0.00 C ATOM 30 OG1 THR A 3 1.989 -8.076 0.541 1.00 0.00 O ATOM 31 CG2 THR A 3 0.004 -9.263 0.241 1.00 0.00 C ATOM 0 H THR A 3 0.102 -7.808 2.135 1.00 0.00 H new ATOM 0 HA THR A 3 1.099 -10.428 2.643 1.00 0.00 H new ATOM 0 HB THR A 3 1.922 -10.225 0.417 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.717 -8.181 -0.107 1.00 0.00 H new ATOM 0 HG21 THR A 3 0.062 -9.211 -0.846 1.00 0.00 H new ATOM 0 HG22 THR A 3 -0.565 -10.146 0.533 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.492 -8.370 0.621 1.00 0.00 H new ATOM 39 N GLY A 4 3.695 -8.667 2.177 1.00 0.00 N ATOM 40 CA GLY A 4 5.053 -8.423 2.632 1.00 0.00 C ATOM 41 C GLY A 4 5.202 -7.001 3.178 1.00 0.00 C ATOM 42 O GLY A 4 4.257 -6.445 3.737 1.00 0.00 O ATOM 0 H GLY A 4 3.506 -8.367 1.221 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.315 -9.143 3.407 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.749 -8.574 1.807 1.00 0.00 H new ATOM 46 N PRO A 5 6.426 -6.438 2.991 1.00 0.00 N ATOM 47 CA PRO A 5 6.711 -5.093 3.458 1.00 0.00 C ATOM 48 C PRO A 5 6.055 -4.049 2.552 1.00 0.00 C ATOM 49 O PRO A 5 6.704 -3.094 2.128 1.00 0.00 O ATOM 50 CB PRO A 5 8.227 -4.995 3.475 1.00 0.00 C ATOM 51 CG PRO A 5 8.728 -6.118 2.583 1.00 0.00 C ATOM 52 CD PRO A 5 7.568 -7.068 2.333 1.00 0.00 C ATOM 0 HA PRO A 5 6.302 -4.896 4.449 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.560 -4.025 3.105 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.614 -5.100 4.489 1.00 0.00 H new ATOM 0 HG2 PRO A 5 9.104 -5.718 1.641 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.556 -6.643 3.059 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.387 -7.200 1.266 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.769 -8.056 2.747 1.00 0.00 H new ATOM 60 N CYS A 6 4.775 -4.264 2.282 1.00 0.00 N ATOM 61 CA CYS A 6 4.024 -3.355 1.435 1.00 0.00 C ATOM 62 C CYS A 6 5.018 -2.441 0.713 1.00 0.00 C ATOM 63 O CYS A 6 5.567 -1.518 1.314 1.00 0.00 O ATOM 64 CB CYS A 6 2.993 -2.557 2.235 1.00 0.00 C ATOM 65 SG CYS A 6 3.511 -0.858 2.678 1.00 0.00 S ATOM 0 H CYS A 6 4.239 -5.056 2.636 1.00 0.00 H new ATOM 0 HA CYS A 6 3.454 -3.925 0.701 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.070 -2.501 1.658 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.764 -3.102 3.151 1.00 0.00 H new ATOM 70 N CYS A 7 5.218 -2.730 -0.564 1.00 0.00 N ATOM 71 CA CYS A 7 6.136 -1.944 -1.373 1.00 0.00 C ATOM 72 C CYS A 7 6.639 -2.825 -2.518 1.00 0.00 C ATOM 73 O CYS A 7 7.833 -2.847 -2.810 1.00 0.00 O ATOM 74 CB CYS A 7 7.287 -1.381 -0.538 1.00 0.00 C ATOM 75 SG CYS A 7 7.223 0.428 -0.267 1.00 0.00 S ATOM 0 H CYS A 7 4.761 -3.496 -1.059 1.00 0.00 H new ATOM 0 HA CYS A 7 5.615 -1.078 -1.782 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.292 -1.880 0.431 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.228 -1.628 -1.029 1.00 0.00 H new ATOM 80 N ARG A 8 5.703 -3.530 -3.137 1.00 0.00 N ATOM 81 CA ARG A 8 6.037 -4.410 -4.244 1.00 0.00 C ATOM 82 C ARG A 8 5.145 -5.653 -4.221 1.00 0.00 C ATOM 83 O ARG A 8 5.150 -6.442 -5.165 1.00 0.00 O ATOM 84 CB ARG A 8 7.504 -4.842 -4.180 1.00 0.00 C ATOM 85 CG ARG A 8 7.772 -6.012 -5.128 1.00 0.00 C ATOM 86 CD ARG A 8 7.463 -5.627 -6.576 1.00 0.00 C ATOM 87 NE ARG A 8 8.474 -6.215 -7.484 1.00 0.00 N ATOM 88 CZ ARG A 8 8.765 -5.729 -8.709 1.00 0.00 C ATOM 89 NH1 ARG A 8 8.123 -4.641 -9.185 1.00 0.00 N ATOM 90 NH2 ARG A 8 9.688 -6.334 -9.435 1.00 0.00 N ATOM 0 H ARG A 8 4.713 -3.509 -2.893 1.00 0.00 H new ATOM 0 HA ARG A 8 5.872 -3.857 -5.169 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.146 -4.002 -4.443 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.758 -5.130 -3.160 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.814 -6.321 -5.045 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.162 -6.867 -4.837 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.468 -5.978 -6.850 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.457 -4.542 -6.679 1.00 0.00 H new ATOM 0 HE ARG A 8 8.982 -7.039 -7.164 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.412 -4.180 -8.618 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.349 -4.280 -10.112 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.168 -7.155 -9.068 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.920 -5.980 -10.363 1.00 0.00 H new ATOM 104 N GLN A 9 4.399 -5.788 -3.134 1.00 0.00 N ATOM 105 CA GLN A 9 3.502 -6.920 -2.979 1.00 0.00 C ATOM 106 C GLN A 9 2.249 -6.503 -2.208 1.00 0.00 C ATOM 107 O GLN A 9 1.155 -6.460 -2.772 1.00 0.00 O ATOM 108 CB GLN A 9 4.209 -8.085 -2.283 1.00 0.00 C ATOM 109 CG GLN A 9 5.051 -8.887 -3.278 1.00 0.00 C ATOM 110 CD GLN A 9 4.752 -10.384 -3.168 1.00 0.00 C ATOM 111 OE1 GLN A 9 5.210 -11.071 -2.269 1.00 0.00 O ATOM 112 NE2 GLN A 9 3.960 -10.850 -4.129 1.00 0.00 N ATOM 0 H GLN A 9 4.398 -5.132 -2.353 1.00 0.00 H new ATOM 0 HA GLN A 9 3.199 -7.258 -3.970 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.847 -7.704 -1.485 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.471 -8.737 -1.817 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.845 -8.545 -4.292 1.00 0.00 H new ATOM 0 HG3 GLN A 9 6.110 -8.709 -3.090 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.611 -10.221 -4.852 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.701 -11.837 -4.143 1.00 0.00 H new ATOM 121 N CYS A 10 2.447 -6.203 -0.932 1.00 0.00 N ATOM 122 CA CYS A 10 1.346 -5.790 -0.080 1.00 0.00 C ATOM 123 C CYS A 10 0.742 -4.509 -0.661 1.00 0.00 C ATOM 124 O CYS A 10 -0.476 -4.352 -0.689 1.00 0.00 O ATOM 125 CB CYS A 10 1.793 -5.603 1.371 1.00 0.00 C ATOM 126 SG CYS A 10 0.917 -4.279 2.280 1.00 0.00 S ATOM 0 H CYS A 10 3.355 -6.238 -0.468 1.00 0.00 H new ATOM 0 HA CYS A 10 0.586 -6.571 -0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.653 -6.544 1.904 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.861 -5.386 1.382 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.065 -4.795 2.958 1.00 0.00 H new ATOM 131 N LYS A 11 1.625 -3.630 -1.111 1.00 0.00 N ATOM 132 CA LYS A 11 1.194 -2.368 -1.690 1.00 0.00 C ATOM 133 C LYS A 11 0.848 -2.581 -3.165 1.00 0.00 C ATOM 134 O LYS A 11 1.409 -1.920 -4.039 1.00 0.00 O ATOM 135 CB LYS A 11 2.249 -1.284 -1.455 1.00 0.00 C ATOM 136 CG LYS A 11 1.732 0.087 -1.898 1.00 0.00 C ATOM 137 CD LYS A 11 2.553 0.629 -3.071 1.00 0.00 C ATOM 138 CE LYS A 11 1.950 1.928 -3.607 1.00 0.00 C ATOM 139 NZ LYS A 11 0.558 2.090 -3.129 1.00 0.00 N ATOM 0 H LYS A 11 2.636 -3.766 -1.087 1.00 0.00 H new ATOM 0 HA LYS A 11 0.289 -2.011 -1.199 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.515 -1.253 -0.398 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.157 -1.530 -2.005 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.684 0.008 -2.188 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.780 0.785 -1.062 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.580 0.805 -2.750 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.591 -0.114 -3.867 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.553 2.776 -3.283 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.968 1.922 -4.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.210 3.035 -3.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.046 1.367 -3.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.531 1.982 -2.095 1.00 0.00 H new ATOM 153 N LEU A 12 -0.073 -3.503 -3.396 1.00 0.00 N ATOM 154 CA LEU A 12 -0.501 -3.811 -4.751 1.00 0.00 C ATOM 155 C LEU A 12 -1.312 -2.637 -5.304 1.00 0.00 C ATOM 156 O LEU A 12 -1.670 -2.625 -6.480 1.00 0.00 O ATOM 157 CB LEU A 12 -1.248 -5.145 -4.787 1.00 0.00 C ATOM 158 CG LEU A 12 -2.749 -5.083 -4.502 1.00 0.00 C ATOM 159 CD1 LEU A 12 -3.560 -5.352 -5.771 1.00 0.00 C ATOM 160 CD2 LEU A 12 -3.131 -6.031 -3.364 1.00 0.00 C ATOM 0 H LEU A 12 -0.536 -4.048 -2.668 1.00 0.00 H new ATOM 0 HA LEU A 12 0.363 -3.938 -5.404 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.104 -5.593 -5.770 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.788 -5.815 -4.061 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.993 -4.073 -4.173 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.624 -5.302 -5.540 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.316 -4.603 -6.524 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.318 -6.343 -6.154 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.204 -5.967 -3.182 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.870 -7.053 -3.639 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.592 -5.749 -2.459 1.00 0.00 H new ATOM 172 N LYS A 13 -1.577 -1.679 -4.429 1.00 0.00 N ATOM 173 CA LYS A 13 -2.339 -0.504 -4.815 1.00 0.00 C ATOM 174 C LYS A 13 -1.391 0.545 -5.400 1.00 0.00 C ATOM 175 O LYS A 13 -0.175 0.435 -5.256 1.00 0.00 O ATOM 176 CB LYS A 13 -3.170 0.008 -3.636 1.00 0.00 C ATOM 177 CG LYS A 13 -2.273 0.628 -2.562 1.00 0.00 C ATOM 178 CD LYS A 13 -1.890 -0.407 -1.502 1.00 0.00 C ATOM 179 CE LYS A 13 -2.947 -1.509 -1.405 1.00 0.00 C ATOM 180 NZ LYS A 13 -4.284 -0.925 -1.156 1.00 0.00 N ATOM 0 H LYS A 13 -1.278 -1.692 -3.454 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.057 -0.756 -5.596 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.888 0.749 -3.987 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.743 -0.813 -3.206 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.372 1.031 -3.024 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.790 1.463 -2.090 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.923 -0.846 -1.750 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.779 0.082 -0.534 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.963 -2.088 -2.328 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.689 -2.198 -0.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.704 -1.366 -0.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.192 0.099 -1.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.897 -1.097 -1.978 1.00 0.00 H new ATOM 194 N PRO A 14 -2.000 1.564 -6.063 1.00 0.00 N ATOM 195 CA PRO A 14 -1.223 2.631 -6.669 1.00 0.00 C ATOM 196 C PRO A 14 -0.691 3.596 -5.606 1.00 0.00 C ATOM 197 O PRO A 14 -1.448 4.073 -4.762 1.00 0.00 O ATOM 198 CB PRO A 14 -2.171 3.299 -7.654 1.00 0.00 C ATOM 199 CG PRO A 14 -3.570 2.883 -7.229 1.00 0.00 C ATOM 200 CD PRO A 14 -3.438 1.727 -6.253 1.00 0.00 C ATOM 0 HA PRO A 14 -0.333 2.263 -7.179 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.061 4.383 -7.629 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.962 2.981 -8.675 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.091 3.719 -6.762 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.159 2.585 -8.096 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.940 1.946 -5.310 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.890 0.819 -6.652 1.00 0.00 H new ATOM 208 N ALA A 15 0.606 3.851 -5.682 1.00 0.00 N ATOM 209 CA ALA A 15 1.248 4.749 -4.737 1.00 0.00 C ATOM 210 C ALA A 15 0.326 5.939 -4.462 1.00 0.00 C ATOM 211 O ALA A 15 0.218 6.848 -5.284 1.00 0.00 O ATOM 212 CB ALA A 15 2.609 5.182 -5.286 1.00 0.00 C ATOM 0 H ALA A 15 1.230 3.452 -6.383 1.00 0.00 H new ATOM 0 HA ALA A 15 1.425 4.243 -3.788 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.090 5.856 -4.577 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.237 4.304 -5.436 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.471 5.696 -6.237 1.00 0.00 H new ATOM 218 N GLY A 16 -0.316 5.894 -3.303 1.00 0.00 N ATOM 219 CA GLY A 16 -1.225 6.957 -2.911 1.00 0.00 C ATOM 220 C GLY A 16 -0.552 7.922 -1.933 1.00 0.00 C ATOM 221 O GLY A 16 -0.395 9.105 -2.233 1.00 0.00 O ATOM 0 H GLY A 16 -0.224 5.139 -2.624 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -1.556 7.502 -3.795 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.115 6.528 -2.450 1.00 0.00 H new ATOM 225 N THR A 17 -0.169 7.381 -0.786 1.00 0.00 N ATOM 226 CA THR A 17 0.484 8.180 0.237 1.00 0.00 C ATOM 227 C THR A 17 1.213 7.277 1.234 1.00 0.00 C ATOM 228 O THR A 17 0.882 6.100 1.368 1.00 0.00 O ATOM 229 CB THR A 17 -0.574 9.073 0.887 1.00 0.00 C ATOM 230 OG1 THR A 17 -1.115 9.818 -0.200 1.00 0.00 O ATOM 231 CG2 THR A 17 0.039 10.137 1.801 1.00 0.00 C ATOM 0 H THR A 17 -0.298 6.399 -0.542 1.00 0.00 H new ATOM 0 HA THR A 17 1.252 8.823 -0.193 1.00 0.00 H new ATOM 0 HB THR A 17 -1.266 8.457 1.461 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.428 9.936 -0.889 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.755 10.743 2.237 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.603 9.651 2.597 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.706 10.775 1.221 1.00 0.00 H new ATOM 239 N THR A 18 2.195 7.862 1.906 1.00 0.00 N ATOM 240 CA THR A 18 2.974 7.126 2.886 1.00 0.00 C ATOM 241 C THR A 18 2.239 7.079 4.226 1.00 0.00 C ATOM 242 O THR A 18 2.090 8.101 4.894 1.00 0.00 O ATOM 243 CB THR A 18 4.357 7.772 2.973 1.00 0.00 C ATOM 244 OG1 THR A 18 5.124 7.090 1.987 1.00 0.00 O ATOM 245 CG2 THR A 18 5.071 7.451 4.288 1.00 0.00 C ATOM 0 H THR A 18 2.468 8.838 1.790 1.00 0.00 H new ATOM 0 HA THR A 18 3.104 6.086 2.587 1.00 0.00 H new ATOM 0 HB THR A 18 4.259 8.852 2.866 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.036 7.449 1.976 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.048 7.934 4.299 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.476 7.818 5.124 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.198 6.372 4.379 1.00 0.00 H new ATOM 253 N CYS A 19 1.795 5.881 4.581 1.00 0.00 N ATOM 254 CA CYS A 19 1.078 5.688 5.830 1.00 0.00 C ATOM 255 C CYS A 19 0.016 6.783 5.948 1.00 0.00 C ATOM 256 O CYS A 19 0.055 7.593 6.872 1.00 0.00 O ATOM 257 CB CYS A 19 2.027 5.681 7.031 1.00 0.00 C ATOM 258 SG CYS A 19 3.592 4.771 6.768 1.00 0.00 S ATOM 0 H CYS A 19 1.918 5.035 4.025 1.00 0.00 H new ATOM 0 HA CYS A 19 0.593 4.712 5.828 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.263 6.712 7.296 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.508 5.244 7.884 1.00 0.00 H new ATOM 263 N TRP A 20 -0.909 6.771 4.999 1.00 0.00 N ATOM 264 CA TRP A 20 -1.979 7.752 4.985 1.00 0.00 C ATOM 265 C TRP A 20 -3.307 7.006 5.134 1.00 0.00 C ATOM 266 O TRP A 20 -4.054 7.244 6.081 1.00 0.00 O ATOM 267 CB TRP A 20 -1.917 8.614 3.722 1.00 0.00 C ATOM 268 CG TRP A 20 -2.360 10.064 3.934 1.00 0.00 C ATOM 269 CD1 TRP A 20 -3.298 10.746 3.264 1.00 0.00 C ATOM 270 CD2 TRP A 20 -1.843 10.986 4.916 1.00 0.00 C ATOM 271 NE1 TRP A 20 -3.422 12.036 3.739 1.00 0.00 N ATOM 272 CE2 TRP A 20 -2.509 12.185 4.777 1.00 0.00 C ATOM 273 CE3 TRP A 20 -0.843 10.811 5.890 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -2.249 13.304 5.578 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -0.596 11.938 6.682 1.00 0.00 C ATOM 276 CH2 TRP A 20 -1.259 13.155 6.554 1.00 0.00 C ATOM 0 H TRP A 20 -0.939 6.097 4.234 1.00 0.00 H new ATOM 0 HA TRP A 20 -1.874 8.448 5.818 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.896 8.609 3.341 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -2.545 8.162 2.955 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -3.884 10.338 2.454 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -4.065 12.748 3.393 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.309 9.881 6.016 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -2.785 14.233 5.449 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 0.163 11.858 7.446 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -1.010 13.980 7.205 1.00 0.00 H new ATOM 287 N LYS A 21 -3.559 6.117 4.185 1.00 0.00 N ATOM 288 CA LYS A 21 -4.783 5.334 4.200 1.00 0.00 C ATOM 289 C LYS A 21 -5.949 6.211 3.737 1.00 0.00 C ATOM 290 O LYS A 21 -6.248 7.229 4.357 1.00 0.00 O ATOM 291 CB LYS A 21 -4.997 4.700 5.574 1.00 0.00 C ATOM 292 CG LYS A 21 -6.444 4.876 6.040 1.00 0.00 C ATOM 293 CD LYS A 21 -7.399 4.038 5.186 1.00 0.00 C ATOM 294 CE LYS A 21 -8.695 3.741 5.943 1.00 0.00 C ATOM 295 NZ LYS A 21 -9.162 4.947 6.666 1.00 0.00 N ATOM 0 H LYS A 21 -2.937 5.921 3.401 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.712 4.502 3.500 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.752 3.639 5.531 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.320 5.155 6.298 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.532 4.582 7.086 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -6.724 5.928 5.980 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.627 4.569 4.262 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -6.915 3.102 4.905 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.463 3.408 5.245 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -8.532 2.927 6.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.156 4.822 6.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.580 5.090 7.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -9.079 5.778 6.046 1.00 0.00 H new ATOM 309 N THR A 22 -6.576 5.782 2.651 1.00 0.00 N ATOM 310 CA THR A 22 -7.702 6.515 2.098 1.00 0.00 C ATOM 311 C THR A 22 -8.941 6.329 2.977 1.00 0.00 C ATOM 312 O THR A 22 -8.872 6.489 4.194 1.00 0.00 O ATOM 313 CB THR A 22 -7.905 6.052 0.654 1.00 0.00 C ATOM 314 OG1 THR A 22 -8.309 4.690 0.780 1.00 0.00 O ATOM 315 CG2 THR A 22 -6.593 5.980 -0.128 1.00 0.00 C ATOM 0 H THR A 22 -6.325 4.936 2.139 1.00 0.00 H new ATOM 0 HA THR A 22 -7.509 7.588 2.085 1.00 0.00 H new ATOM 0 HB THR A 22 -8.592 6.731 0.149 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.247 4.416 1.719 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.794 5.646 -1.146 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.130 6.967 -0.154 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.918 5.276 0.358 1.00 0.00 H new ATOM 323 N SER A 23 -10.044 5.995 2.324 1.00 0.00 N ATOM 324 CA SER A 23 -11.297 5.786 3.031 1.00 0.00 C ATOM 325 C SER A 23 -12.014 4.556 2.471 1.00 0.00 C ATOM 326 O SER A 23 -13.223 4.410 2.634 1.00 0.00 O ATOM 327 CB SER A 23 -12.198 7.018 2.928 1.00 0.00 C ATOM 328 OG SER A 23 -12.594 7.497 4.210 1.00 0.00 O ATOM 0 H SER A 23 -10.097 5.864 1.314 1.00 0.00 H new ATOM 0 HA SER A 23 -11.073 5.620 4.085 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.672 7.808 2.392 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.084 6.771 2.343 1.00 0.00 H new ATOM 0 HG SER A 23 -13.167 8.285 4.102 1.00 0.00 H new ATOM 334 N LEU A 24 -11.237 3.702 1.822 1.00 0.00 N ATOM 335 CA LEU A 24 -11.782 2.488 1.238 1.00 0.00 C ATOM 336 C LEU A 24 -10.636 1.540 0.879 1.00 0.00 C ATOM 337 O LEU A 24 -10.739 0.331 1.083 1.00 0.00 O ATOM 338 CB LEU A 24 -12.695 2.825 0.057 1.00 0.00 C ATOM 339 CG LEU A 24 -11.995 3.076 -1.281 1.00 0.00 C ATOM 340 CD1 LEU A 24 -12.799 2.484 -2.440 1.00 0.00 C ATOM 341 CD2 LEU A 24 -11.714 4.567 -1.482 1.00 0.00 C ATOM 0 H LEU A 24 -10.234 3.827 1.687 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.412 1.968 1.960 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -13.404 2.007 -0.074 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -13.275 3.712 0.313 1.00 0.00 H new ATOM 0 HG LEU A 24 -11.032 2.566 -1.263 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.280 2.676 -3.379 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.905 1.409 -2.298 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.786 2.945 -2.471 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.216 4.718 -2.440 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -12.654 5.119 -1.471 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -11.072 4.928 -0.679 1.00 0.00 H new ATOM 353 N THR A 25 -9.572 2.124 0.349 1.00 0.00 N ATOM 354 CA THR A 25 -8.408 1.346 -0.042 1.00 0.00 C ATOM 355 C THR A 25 -7.399 1.284 1.108 1.00 0.00 C ATOM 356 O THR A 25 -7.126 0.210 1.642 1.00 0.00 O ATOM 357 CB THR A 25 -7.836 1.960 -1.320 1.00 0.00 C ATOM 358 OG1 THR A 25 -8.341 1.130 -2.361 1.00 0.00 O ATOM 359 CG2 THR A 25 -6.318 1.799 -1.420 1.00 0.00 C ATOM 0 H THR A 25 -9.491 3.127 0.181 1.00 0.00 H new ATOM 0 HA THR A 25 -8.676 0.311 -0.255 1.00 0.00 H new ATOM 0 HB THR A 25 -8.092 3.019 -1.358 1.00 0.00 H new ATOM 0 HG1 THR A 25 -8.019 1.459 -3.226 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.964 2.252 -2.346 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.843 2.290 -0.571 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.063 0.739 -1.415 1.00 0.00 H new ATOM 367 N SER A 26 -6.873 2.449 1.453 1.00 0.00 N ATOM 368 CA SER A 26 -5.900 2.541 2.530 1.00 0.00 C ATOM 369 C SER A 26 -4.485 2.600 1.951 1.00 0.00 C ATOM 370 O SER A 26 -3.758 1.608 1.975 1.00 0.00 O ATOM 371 CB SER A 26 -6.031 1.359 3.492 1.00 0.00 C ATOM 372 OG SER A 26 -7.390 1.082 3.815 1.00 0.00 O ATOM 0 H SER A 26 -7.101 3.337 1.007 1.00 0.00 H new ATOM 0 HA SER A 26 -6.095 3.455 3.091 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.577 0.475 3.044 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.477 1.573 4.406 1.00 0.00 H new ATOM 0 HG SER A 26 -7.677 0.268 3.351 1.00 0.00 H new ATOM 378 N HIS A 27 -4.136 3.774 1.445 1.00 0.00 N ATOM 379 CA HIS A 27 -2.820 3.976 0.862 1.00 0.00 C ATOM 380 C HIS A 27 -1.817 4.322 1.965 1.00 0.00 C ATOM 381 O HIS A 27 -1.639 5.492 2.302 1.00 0.00 O ATOM 382 CB HIS A 27 -2.872 5.031 -0.245 1.00 0.00 C ATOM 383 CG HIS A 27 -3.533 6.325 0.171 1.00 0.00 C ATOM 384 ND1 HIS A 27 -3.966 6.564 1.464 1.00 0.00 N ATOM 385 CD2 HIS A 27 -3.828 7.446 -0.547 1.00 0.00 C ATOM 386 CE1 HIS A 27 -4.499 7.777 1.509 1.00 0.00 C ATOM 387 NE2 HIS A 27 -4.412 8.321 0.261 1.00 0.00 N ATOM 0 H HIS A 27 -4.741 4.595 1.427 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.483 3.054 0.389 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.856 5.244 -0.578 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.408 4.620 -1.100 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.621 7.596 -1.596 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.927 8.251 2.380 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.742 9.248 -0.007 1.00 0.00 H new ATOM 396 N TYR A 28 -1.189 3.284 2.496 1.00 0.00 N ATOM 397 CA TYR A 28 -0.209 3.464 3.553 1.00 0.00 C ATOM 398 C TYR A 28 1.172 2.973 3.112 1.00 0.00 C ATOM 399 O TYR A 28 1.815 2.199 3.819 1.00 0.00 O ATOM 400 CB TYR A 28 -0.691 2.607 4.726 1.00 0.00 C ATOM 401 CG TYR A 28 -0.941 3.397 6.012 1.00 0.00 C ATOM 402 CD1 TYR A 28 -1.858 4.428 6.022 1.00 0.00 C ATOM 403 CD2 TYR A 28 -0.249 3.076 7.163 1.00 0.00 C ATOM 404 CE1 TYR A 28 -2.093 5.171 7.233 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.483 3.819 8.374 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.394 4.830 8.350 1.00 0.00 C ATOM 407 OH TYR A 28 -1.616 5.530 9.494 1.00 0.00 O ATOM 0 H TYR A 28 -1.340 2.315 2.214 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.117 4.518 3.815 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -1.612 2.100 4.438 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.050 1.833 4.926 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -2.400 4.678 5.122 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.467 2.268 7.155 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.808 5.980 7.254 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.052 3.579 9.281 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.048 5.176 10.210 1.00 0.00 H new ATOM 417 N CYS A 29 1.585 3.441 1.944 1.00 0.00 N ATOM 418 CA CYS A 29 2.877 3.059 1.399 1.00 0.00 C ATOM 419 C CYS A 29 3.148 3.915 0.161 1.00 0.00 C ATOM 420 O CYS A 29 2.651 5.035 0.055 1.00 0.00 O ATOM 421 CB CYS A 29 2.938 1.564 1.084 1.00 0.00 C ATOM 422 SG CYS A 29 4.269 0.650 1.946 1.00 0.00 S ATOM 0 H CYS A 29 1.048 4.081 1.359 1.00 0.00 H new ATOM 0 HA CYS A 29 3.655 3.239 2.141 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.980 1.113 1.344 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.068 1.439 0.009 1.00 0.00 H new ATOM 427 N THR A 30 3.937 3.354 -0.745 1.00 0.00 N ATOM 428 CA THR A 30 4.280 4.053 -1.972 1.00 0.00 C ATOM 429 C THR A 30 4.771 3.062 -3.030 1.00 0.00 C ATOM 430 O THR A 30 4.468 3.210 -4.214 1.00 0.00 O ATOM 431 CB THR A 30 5.306 5.133 -1.630 1.00 0.00 C ATOM 432 OG1 THR A 30 5.309 5.984 -2.774 1.00 0.00 O ATOM 433 CG2 THR A 30 6.735 4.587 -1.568 1.00 0.00 C ATOM 0 H THR A 30 4.348 2.425 -0.654 1.00 0.00 H new ATOM 0 HA THR A 30 3.407 4.540 -2.407 1.00 0.00 H new ATOM 0 HB THR A 30 5.049 5.586 -0.672 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.947 6.715 -2.637 1.00 0.00 H new ATOM 0 HG21 THR A 30 7.423 5.396 -1.322 1.00 0.00 H new ATOM 0 HG22 THR A 30 6.796 3.813 -0.803 1.00 0.00 H new ATOM 0 HG23 THR A 30 7.005 4.163 -2.535 1.00 0.00 H new ATOM 441 N GLY A 31 5.521 2.072 -2.566 1.00 0.00 N ATOM 442 CA GLY A 31 6.056 1.058 -3.456 1.00 0.00 C ATOM 443 C GLY A 31 7.567 0.911 -3.274 1.00 0.00 C ATOM 444 O GLY A 31 8.320 1.851 -3.518 1.00 0.00 O ATOM 0 H GLY A 31 5.770 1.952 -1.584 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.568 0.103 -3.260 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.835 1.323 -4.490 1.00 0.00 H new ATOM 448 N LYS A 32 7.967 -0.278 -2.845 1.00 0.00 N ATOM 449 CA LYS A 32 9.375 -0.561 -2.629 1.00 0.00 C ATOM 450 C LYS A 32 9.867 0.226 -1.412 1.00 0.00 C ATOM 451 O LYS A 32 10.332 -0.359 -0.435 1.00 0.00 O ATOM 452 CB LYS A 32 10.180 -0.291 -3.902 1.00 0.00 C ATOM 453 CG LYS A 32 10.980 -1.528 -4.318 1.00 0.00 C ATOM 454 CD LYS A 32 11.373 -2.363 -3.097 1.00 0.00 C ATOM 455 CE LYS A 32 12.707 -3.076 -3.327 1.00 0.00 C ATOM 456 NZ LYS A 32 12.500 -4.325 -4.093 1.00 0.00 N ATOM 0 H LYS A 32 7.340 -1.056 -2.641 1.00 0.00 H new ATOM 0 HA LYS A 32 9.521 -1.618 -2.408 1.00 0.00 H new ATOM 0 HB2 LYS A 32 9.506 -0.001 -4.708 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.858 0.546 -3.737 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.388 -2.135 -5.003 1.00 0.00 H new ATOM 0 HG3 LYS A 32 11.876 -1.221 -4.857 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.447 -1.719 -2.220 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.595 -3.098 -2.889 1.00 0.00 H new ATOM 0 HE2 LYS A 32 13.389 -2.419 -3.867 1.00 0.00 H new ATOM 0 HE3 LYS A 32 13.175 -3.303 -2.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 13.415 -4.797 -4.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.866 -4.956 -3.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 12.073 -4.100 -5.015 1.00 0.00 H new ATOM 470 N SER A 33 9.748 1.543 -1.511 1.00 0.00 N ATOM 471 CA SER A 33 10.173 2.417 -0.431 1.00 0.00 C ATOM 472 C SER A 33 9.008 2.669 0.528 1.00 0.00 C ATOM 473 O SER A 33 8.410 3.743 0.517 1.00 0.00 O ATOM 474 CB SER A 33 10.709 3.743 -0.975 1.00 0.00 C ATOM 475 OG SER A 33 9.929 4.227 -2.064 1.00 0.00 O ATOM 0 H SER A 33 9.363 2.025 -2.323 1.00 0.00 H new ATOM 0 HA SER A 33 10.980 1.924 0.110 1.00 0.00 H new ATOM 0 HB2 SER A 33 10.717 4.485 -0.177 1.00 0.00 H new ATOM 0 HB3 SER A 33 11.741 3.611 -1.299 1.00 0.00 H new ATOM 0 HG SER A 33 10.302 5.075 -2.382 1.00 0.00 H new ATOM 481 N CYS A 34 8.721 1.659 1.339 1.00 0.00 N ATOM 482 CA CYS A 34 7.640 1.758 2.303 1.00 0.00 C ATOM 483 C CYS A 34 7.517 0.416 3.025 1.00 0.00 C ATOM 484 O CYS A 34 8.202 -0.545 2.678 1.00 0.00 O ATOM 485 CB CYS A 34 6.324 2.170 1.638 1.00 0.00 C ATOM 486 SG CYS A 34 5.443 0.817 0.777 1.00 0.00 S ATOM 0 H CYS A 34 9.219 0.769 1.347 1.00 0.00 H new ATOM 0 HA CYS A 34 7.866 2.541 3.027 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.664 2.588 2.398 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.529 2.965 0.921 1.00 0.00 H new ATOM 491 N ASP A 35 6.639 0.392 4.018 1.00 0.00 N ATOM 492 CA ASP A 35 6.418 -0.817 4.794 1.00 0.00 C ATOM 493 C ASP A 35 5.249 -0.595 5.755 1.00 0.00 C ATOM 494 O ASP A 35 5.244 -1.126 6.864 1.00 0.00 O ATOM 495 CB ASP A 35 7.652 -1.173 5.624 1.00 0.00 C ATOM 496 CG ASP A 35 8.083 -0.106 6.632 1.00 0.00 C ATOM 497 OD1 ASP A 35 7.354 0.867 6.885 1.00 0.00 O ATOM 498 OD2 ASP A 35 9.236 -0.301 7.177 1.00 0.00 O ATOM 0 H ASP A 35 6.072 1.191 4.303 1.00 0.00 H new ATOM 0 HA ASP A 35 6.206 -1.629 4.099 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.455 -2.100 6.162 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.483 -1.368 4.946 1.00 0.00 H new ATOM 504 N CYS A 36 4.287 0.192 5.294 1.00 0.00 N ATOM 505 CA CYS A 36 3.116 0.491 6.100 1.00 0.00 C ATOM 506 C CYS A 36 1.943 -0.337 5.569 1.00 0.00 C ATOM 507 O CYS A 36 1.912 -0.692 4.392 1.00 0.00 O ATOM 508 CB CYS A 36 2.800 1.988 6.105 1.00 0.00 C ATOM 509 SG CYS A 36 3.175 2.846 7.677 1.00 0.00 S ATOM 0 H CYS A 36 4.295 0.631 4.373 1.00 0.00 H new ATOM 0 HA CYS A 36 3.309 0.223 7.139 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.362 2.466 5.303 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.743 2.123 5.877 1.00 0.00 H new ATOM 514 N PRO A 37 0.982 -0.627 6.488 1.00 0.00 N ATOM 515 CA PRO A 37 -0.189 -1.407 6.123 1.00 0.00 C ATOM 516 C PRO A 37 -1.175 -0.567 5.306 1.00 0.00 C ATOM 517 O PRO A 37 -1.616 0.489 5.755 1.00 0.00 O ATOM 518 CB PRO A 37 -0.769 -1.885 7.444 1.00 0.00 C ATOM 519 CG PRO A 37 -0.177 -0.979 8.512 1.00 0.00 C ATOM 520 CD PRO A 37 0.986 -0.223 7.890 1.00 0.00 C ATOM 0 HA PRO A 37 0.052 -2.253 5.479 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.857 -1.822 7.438 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.511 -2.928 7.629 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -0.930 -0.283 8.883 1.00 0.00 H new ATOM 0 HG3 PRO A 37 0.162 -1.566 9.365 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.858 0.855 7.992 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.929 -0.479 8.373 1.00 0.00 H new ATOM 528 N LEU A 38 -1.488 -1.069 4.122 1.00 0.00 N ATOM 529 CA LEU A 38 -2.413 -0.379 3.239 1.00 0.00 C ATOM 530 C LEU A 38 -3.811 -0.979 3.402 1.00 0.00 C ATOM 531 O LEU A 38 -4.453 -1.341 2.416 1.00 0.00 O ATOM 532 CB LEU A 38 -1.897 -0.401 1.798 1.00 0.00 C ATOM 533 CG LEU A 38 -0.436 0.008 1.603 1.00 0.00 C ATOM 534 CD1 LEU A 38 0.420 -1.192 1.194 1.00 0.00 C ATOM 535 CD2 LEU A 38 -0.320 1.163 0.606 1.00 0.00 C ATOM 0 H LEU A 38 -1.118 -1.945 3.753 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.485 0.674 3.510 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.028 -1.408 1.401 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -2.522 0.261 1.199 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.050 0.366 2.558 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.454 -0.873 1.062 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.372 -1.955 1.971 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.045 -1.604 0.257 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.729 1.435 0.485 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.729 0.855 -0.357 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.877 2.023 0.979 1.00 0.00 H new ATOM 547 N TYR A 39 -4.241 -1.066 4.651 1.00 0.00 N ATOM 548 CA TYR A 39 -5.552 -1.615 4.955 1.00 0.00 C ATOM 549 C TYR A 39 -5.668 -1.970 6.438 1.00 0.00 C ATOM 550 O TYR A 39 -6.589 -1.518 7.118 1.00 0.00 O ATOM 551 CB TYR A 39 -5.674 -2.897 4.127 1.00 0.00 C ATOM 552 CG TYR A 39 -6.794 -2.861 3.086 1.00 0.00 C ATOM 553 CD1 TYR A 39 -8.108 -2.740 3.492 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.492 -2.951 1.743 1.00 0.00 C ATOM 555 CE1 TYR A 39 -9.164 -2.707 2.512 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.547 -2.917 0.763 1.00 0.00 C ATOM 557 CZ TYR A 39 -8.831 -2.796 1.196 1.00 0.00 C ATOM 558 OH TYR A 39 -9.828 -2.765 0.271 1.00 0.00 O ATOM 0 H TYR A 39 -3.705 -0.766 5.465 1.00 0.00 H new ATOM 0 HA TYR A 39 -6.333 -0.891 4.725 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -4.727 -3.082 3.620 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.844 -3.737 4.800 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -8.344 -2.670 4.544 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.464 -3.047 1.426 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -10.196 -2.614 2.815 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -7.324 -2.986 -0.291 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.443 -2.837 -0.627 1.00 0.00 H new