USER MOD reduce.3.24.130724 H: found=0, std=0, add=405, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 397 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 Set 1.1: A 16 CYS SG : rot 33:sc= 0.0396 USER MOD Set 1.2: A 34 CYS SG : rot -122:sc= 0.846 USER MOD Set 1.3: A 38 TYR OH : rot -116:sc= 0.178 USER MOD Set 1.4: A 43 CYS SG : rot 160:sc= -1.46! USER MOD Set 2.1: A 8 CYS SG : rot 140:sc= 0.754 USER MOD Set 2.2: A 15 TYR OH : rot -171:sc= -0.399 USER MOD Set 2.3: A 21 CYS SG : rot 16:sc= 0.0345 USER MOD Single : A 1 ARG N :NH3+ 178:sc= -0.0867 (180deg=-0.1) USER MOD Single : A 2 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00122) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 177:sc= 0.0191 (180deg=0.012) USER MOD Single : A 14 HIS : no HD1:sc= -0.0825 X(o=-0.083,f=-0.014) USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= -1.85 (180deg=-2.44) USER MOD Single : A 28 GLN : amide:sc= -2.32! C(o=-2.3!,f=-3.8!) USER MOD Single : A 29 THR OG1 : rot 81:sc= 0.0659 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 33:sc= 0.964 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.281 19.005 -7.869 1.00 0.00 N ATOM 2 CA ARG A 1 -5.151 18.556 -8.994 1.00 0.00 C ATOM 3 C ARG A 1 -4.367 17.637 -9.935 1.00 0.00 C ATOM 4 O ARG A 1 -4.506 17.702 -11.140 1.00 0.00 O ATOM 5 CB ARG A 1 -5.562 19.840 -9.715 1.00 0.00 C ATOM 6 CG ARG A 1 -6.622 20.572 -8.889 1.00 0.00 C ATOM 7 CD ARG A 1 -6.181 22.018 -8.656 1.00 0.00 C ATOM 8 NE ARG A 1 -7.157 22.844 -9.418 1.00 0.00 N ATOM 9 CZ ARG A 1 -7.095 24.148 -9.361 1.00 0.00 C ATOM 10 NH1 ARG A 1 -6.354 24.727 -8.457 1.00 0.00 N ATOM 11 NH2 ARG A 1 -7.775 24.871 -10.209 1.00 0.00 N ATOM 0 H1 ARG A 1 -4.814 19.655 -7.256 1.00 0.00 H new ATOM 0 H2 ARG A 1 -3.975 18.179 -7.316 1.00 0.00 H new ATOM 0 H3 ARG A 1 -3.446 19.495 -8.250 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.016 17.990 -8.647 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -4.693 20.481 -9.862 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.955 19.605 -10.704 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -7.580 20.552 -9.408 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -6.767 20.067 -7.934 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -6.194 22.269 -7.595 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -5.163 22.182 -9.010 1.00 0.00 H new ATOM 0 HE ARG A 1 -7.874 22.392 -9.985 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -5.823 24.162 -7.795 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -6.306 25.745 -8.413 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -8.354 24.418 -10.916 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -7.727 25.889 -10.165 1.00 0.00 H new ATOM 27 N LYS A 2 -3.542 16.783 -9.393 1.00 0.00 N ATOM 28 CA LYS A 2 -2.750 15.860 -10.256 1.00 0.00 C ATOM 29 C LYS A 2 -1.951 14.881 -9.390 1.00 0.00 C ATOM 30 O LYS A 2 -2.408 14.439 -8.354 1.00 0.00 O ATOM 31 CB LYS A 2 -1.807 16.768 -11.048 1.00 0.00 C ATOM 32 CG LYS A 2 -0.760 17.364 -10.104 1.00 0.00 C ATOM 33 CD LYS A 2 -0.108 18.578 -10.768 1.00 0.00 C ATOM 34 CE LYS A 2 1.408 18.377 -10.824 1.00 0.00 C ATOM 35 NZ LYS A 2 1.633 17.469 -11.983 1.00 0.00 N ATOM 0 H LYS A 2 -3.382 16.684 -8.390 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.384 15.261 -10.910 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.317 16.200 -11.839 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.373 17.565 -11.531 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.227 17.657 -9.164 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.003 16.617 -9.864 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.505 18.712 -11.774 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.345 19.483 -10.208 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.927 19.326 -10.959 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.782 17.937 -9.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.652 17.297 -12.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.146 16.565 -11.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.258 17.909 -12.847 1.00 0.00 H new ATOM 49 N GLY A 3 -0.763 14.538 -9.807 1.00 0.00 N ATOM 50 CA GLY A 3 0.061 13.589 -9.006 1.00 0.00 C ATOM 51 C GLY A 3 0.491 14.258 -7.701 1.00 0.00 C ATOM 52 O GLY A 3 1.459 14.990 -7.656 1.00 0.00 O ATOM 0 H GLY A 3 -0.328 14.873 -10.666 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.511 12.686 -8.792 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.938 13.283 -9.576 1.00 0.00 H new ATOM 56 N HIS A 4 -0.221 14.011 -6.634 1.00 0.00 N ATOM 57 CA HIS A 4 0.149 14.632 -5.330 1.00 0.00 C ATOM 58 C HIS A 4 -0.698 14.036 -4.202 1.00 0.00 C ATOM 59 O HIS A 4 -1.649 14.637 -3.743 1.00 0.00 O ATOM 60 CB HIS A 4 -0.155 16.121 -5.499 1.00 0.00 C ATOM 61 CG HIS A 4 0.962 16.932 -4.900 1.00 0.00 C ATOM 62 ND1 HIS A 4 1.857 17.647 -5.680 1.00 0.00 N ATOM 63 CD2 HIS A 4 1.342 17.149 -3.599 1.00 0.00 C ATOM 64 CE1 HIS A 4 2.723 18.255 -4.848 1.00 0.00 C ATOM 65 NE2 HIS A 4 2.454 17.984 -3.569 1.00 0.00 N ATOM 0 H HIS A 4 -1.042 13.406 -6.609 1.00 0.00 H new ATOM 0 HA HIS A 4 1.193 14.457 -5.071 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.268 16.362 -6.556 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.099 16.368 -5.013 1.00 0.00 H new ATOM 0 HD2 HIS A 4 0.852 16.734 -2.730 1.00 0.00 H new ATOM 0 HE1 HIS A 4 3.536 18.885 -5.175 1.00 0.00 H new ATOM 0 HE2 HIS A 4 2.956 18.318 -2.746 1.00 0.00 H new ATOM 73 N PHE A 5 -0.360 12.858 -3.753 1.00 0.00 N ATOM 74 CA PHE A 5 -1.147 12.226 -2.655 1.00 0.00 C ATOM 75 C PHE A 5 -0.255 11.990 -1.432 1.00 0.00 C ATOM 76 O PHE A 5 0.759 12.636 -1.258 1.00 0.00 O ATOM 77 CB PHE A 5 -1.630 10.894 -3.231 1.00 0.00 C ATOM 78 CG PHE A 5 -2.243 11.127 -4.591 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.524 11.683 -4.695 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.532 10.786 -5.747 1.00 0.00 C ATOM 81 CE1 PHE A 5 -4.094 11.898 -5.956 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.101 11.002 -7.009 1.00 0.00 C ATOM 83 CZ PHE A 5 -3.382 11.557 -7.112 1.00 0.00 C ATOM 0 H PHE A 5 0.426 12.306 -4.098 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.976 12.853 -2.327 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.796 10.196 -3.311 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.362 10.441 -2.563 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.072 11.946 -3.803 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.544 10.356 -5.666 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.082 12.327 -6.037 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.552 10.741 -7.901 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.822 11.722 -8.085 1.00 0.00 H new ATOM 93 N SER A 6 -0.628 11.070 -0.584 1.00 0.00 N ATOM 94 CA SER A 6 0.197 10.794 0.628 1.00 0.00 C ATOM 95 C SER A 6 0.406 9.285 0.792 1.00 0.00 C ATOM 96 O SER A 6 -0.528 8.511 0.749 1.00 0.00 O ATOM 97 CB SER A 6 -0.616 11.352 1.794 1.00 0.00 C ATOM 98 OG SER A 6 -0.355 12.743 1.926 1.00 0.00 O ATOM 0 H SER A 6 -1.467 10.498 -0.678 1.00 0.00 H new ATOM 0 HA SER A 6 1.187 11.247 0.567 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.680 11.184 1.624 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.355 10.832 2.716 1.00 0.00 H new ATOM 0 HG SER A 6 -0.877 13.104 2.673 1.00 0.00 H new ATOM 104 N ARG A 7 1.626 8.863 0.983 1.00 0.00 N ATOM 105 CA ARG A 7 1.891 7.405 1.153 1.00 0.00 C ATOM 106 C ARG A 7 1.698 7.001 2.617 1.00 0.00 C ATOM 107 O ARG A 7 2.215 7.631 3.517 1.00 0.00 O ATOM 108 CB ARG A 7 3.348 7.214 0.730 1.00 0.00 C ATOM 109 CG ARG A 7 3.440 6.074 -0.285 1.00 0.00 C ATOM 110 CD ARG A 7 4.315 6.507 -1.463 1.00 0.00 C ATOM 111 NE ARG A 7 5.670 6.711 -0.879 1.00 0.00 N ATOM 112 CZ ARG A 7 6.287 5.716 -0.301 1.00 0.00 C ATOM 113 NH1 ARG A 7 6.737 4.722 -1.016 1.00 0.00 N ATOM 114 NH2 ARG A 7 6.455 5.717 0.994 1.00 0.00 N ATOM 0 H ARG A 7 2.450 9.463 1.029 1.00 0.00 H new ATOM 0 HA ARG A 7 1.213 6.790 0.562 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.735 8.135 0.294 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.964 6.990 1.601 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.861 5.186 0.187 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.444 5.806 -0.638 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.332 5.746 -2.243 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.939 7.423 -1.919 1.00 0.00 H new ATOM 0 HE ARG A 7 6.115 7.627 -0.931 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.607 4.722 -2.028 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.219 3.945 -0.563 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.104 6.495 1.553 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.937 4.940 1.446 1.00 0.00 H new ATOM 128 N CYS A 8 0.955 5.957 2.861 1.00 0.00 N ATOM 129 CA CYS A 8 0.729 5.515 4.267 1.00 0.00 C ATOM 130 C CYS A 8 2.004 4.885 4.837 1.00 0.00 C ATOM 131 O CYS A 8 2.567 3.985 4.247 1.00 0.00 O ATOM 132 CB CYS A 8 -0.390 4.476 4.180 1.00 0.00 C ATOM 133 SG CYS A 8 -1.758 4.968 5.259 1.00 0.00 S ATOM 0 H CYS A 8 0.495 5.391 2.148 1.00 0.00 H new ATOM 0 HA CYS A 8 0.466 6.345 4.923 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.739 4.387 3.151 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.014 3.496 4.475 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.888 4.721 4.666 1.00 0.00 H new ATOM 138 N PRO A 9 2.416 5.382 5.973 1.00 0.00 N ATOM 139 CA PRO A 9 3.638 4.860 6.632 1.00 0.00 C ATOM 140 C PRO A 9 3.374 3.475 7.229 1.00 0.00 C ATOM 141 O PRO A 9 2.244 3.039 7.334 1.00 0.00 O ATOM 142 CB PRO A 9 3.916 5.882 7.732 1.00 0.00 C ATOM 143 CG PRO A 9 2.590 6.512 8.019 1.00 0.00 C ATOM 144 CD PRO A 9 1.792 6.464 6.742 1.00 0.00 C ATOM 0 HA PRO A 9 4.477 4.740 5.946 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.326 5.403 8.621 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.644 6.625 7.406 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.074 5.977 8.816 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.717 7.541 8.356 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.739 6.259 6.937 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.839 7.412 6.207 1.00 0.00 H new ATOM 152 N LYS A 10 4.406 2.779 7.620 1.00 0.00 N ATOM 153 CA LYS A 10 4.211 1.423 8.209 1.00 0.00 C ATOM 154 C LYS A 10 3.474 1.529 9.546 1.00 0.00 C ATOM 155 O LYS A 10 2.789 0.616 9.962 1.00 0.00 O ATOM 156 CB LYS A 10 5.624 0.875 8.418 1.00 0.00 C ATOM 157 CG LYS A 10 6.023 0.015 7.217 1.00 0.00 C ATOM 158 CD LYS A 10 6.710 -1.261 7.709 1.00 0.00 C ATOM 159 CE LYS A 10 7.873 -1.608 6.775 1.00 0.00 C ATOM 160 NZ LYS A 10 8.685 -2.604 7.529 1.00 0.00 N ATOM 0 H LYS A 10 5.375 3.090 7.557 1.00 0.00 H new ATOM 0 HA LYS A 10 3.613 0.776 7.567 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.329 1.697 8.540 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.664 0.282 9.332 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.141 -0.238 6.628 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.693 0.573 6.563 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.076 -1.121 8.726 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.995 -2.083 7.738 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.513 -2.023 5.833 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.461 -0.723 6.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.503 -2.892 6.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.019 -2.179 8.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.101 -3.438 7.742 1.00 0.00 H new ATOM 174 N GLN A 11 3.609 2.637 10.222 1.00 0.00 N ATOM 175 CA GLN A 11 2.915 2.802 11.532 1.00 0.00 C ATOM 176 C GLN A 11 1.403 2.649 11.353 1.00 0.00 C ATOM 177 O GLN A 11 0.681 2.379 12.293 1.00 0.00 O ATOM 178 CB GLN A 11 3.262 4.221 11.986 1.00 0.00 C ATOM 179 CG GLN A 11 3.928 4.169 13.362 1.00 0.00 C ATOM 180 CD GLN A 11 3.132 5.025 14.348 1.00 0.00 C ATOM 181 OE1 GLN A 11 2.535 4.511 15.273 1.00 0.00 O ATOM 182 NE2 GLN A 11 3.097 6.319 14.189 1.00 0.00 N ATOM 0 H GLN A 11 4.170 3.435 9.924 1.00 0.00 H new ATOM 0 HA GLN A 11 3.224 2.053 12.261 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.930 4.692 11.265 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.360 4.831 12.030 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.977 3.139 13.715 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.954 4.532 13.295 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.598 6.751 13.413 1.00 0.00 H new ATOM 0 HE22 GLN A 11 2.569 6.899 14.841 1.00 0.00 H new ATOM 191 N TYR A 12 0.917 2.818 10.154 1.00 0.00 N ATOM 192 CA TYR A 12 -0.549 2.681 9.917 1.00 0.00 C ATOM 193 C TYR A 12 -0.813 1.629 8.837 1.00 0.00 C ATOM 194 O TYR A 12 -1.941 1.391 8.451 1.00 0.00 O ATOM 195 CB TYR A 12 -1.005 4.062 9.443 1.00 0.00 C ATOM 196 CG TYR A 12 -1.479 4.872 10.628 1.00 0.00 C ATOM 197 CD1 TYR A 12 -2.637 4.491 11.317 1.00 0.00 C ATOM 198 CD2 TYR A 12 -0.762 6.003 11.035 1.00 0.00 C ATOM 199 CE1 TYR A 12 -3.077 5.241 12.415 1.00 0.00 C ATOM 200 CE2 TYR A 12 -1.201 6.753 12.133 1.00 0.00 C ATOM 201 CZ TYR A 12 -2.359 6.372 12.823 1.00 0.00 C ATOM 202 OH TYR A 12 -2.793 7.113 13.903 1.00 0.00 O ATOM 0 H TYR A 12 1.471 3.045 9.328 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.084 2.360 10.811 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.184 4.576 8.943 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.809 3.961 8.714 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.191 3.619 11.002 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.130 6.297 10.502 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.970 4.947 12.947 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.647 7.625 12.448 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.180 7.863 14.053 1.00 0.00 H new ATOM 212 N LYS A 13 0.217 0.997 8.345 1.00 0.00 N ATOM 213 CA LYS A 13 0.024 -0.039 7.290 1.00 0.00 C ATOM 214 C LYS A 13 -0.252 -1.403 7.928 1.00 0.00 C ATOM 215 O LYS A 13 0.416 -2.378 7.645 1.00 0.00 O ATOM 216 CB LYS A 13 1.341 -0.066 6.514 1.00 0.00 C ATOM 217 CG LYS A 13 1.056 -0.302 5.031 1.00 0.00 C ATOM 218 CD LYS A 13 2.115 0.411 4.188 1.00 0.00 C ATOM 219 CE LYS A 13 3.453 -0.321 4.322 1.00 0.00 C ATOM 220 NZ LYS A 13 4.212 0.040 3.093 1.00 0.00 N ATOM 0 H LYS A 13 1.185 1.153 8.628 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.825 0.185 6.644 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.873 0.876 6.647 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.987 -0.854 6.901 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.062 -1.370 4.814 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.063 0.069 4.777 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.806 0.437 3.143 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.220 1.445 4.516 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.985 -0.010 5.221 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.308 -1.399 4.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.161 -0.383 3.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.709 -0.319 2.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.296 1.075 3.028 1.00 0.00 H new ATOM 234 N HIS A 14 -1.240 -1.486 8.777 1.00 0.00 N ATOM 235 CA HIS A 14 -1.548 -2.792 9.422 1.00 0.00 C ATOM 236 C HIS A 14 -2.480 -3.593 8.519 1.00 0.00 C ATOM 237 O HIS A 14 -2.638 -4.788 8.671 1.00 0.00 O ATOM 238 CB HIS A 14 -2.245 -2.433 10.735 1.00 0.00 C ATOM 239 CG HIS A 14 -1.217 -2.040 11.759 1.00 0.00 C ATOM 240 ND1 HIS A 14 -1.549 -1.340 12.908 1.00 0.00 N ATOM 241 CD2 HIS A 14 0.140 -2.242 11.822 1.00 0.00 C ATOM 242 CE1 HIS A 14 -0.416 -1.146 13.607 1.00 0.00 C ATOM 243 NE2 HIS A 14 0.644 -1.677 12.990 1.00 0.00 N ATOM 0 H HIS A 14 -1.843 -0.710 9.050 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.659 -3.399 9.594 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.945 -1.613 10.575 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.825 -3.283 11.095 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.727 -2.760 11.078 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.369 -0.625 14.552 1.00 0.00 H new ATOM 0 HE2 HIS A 14 1.614 -1.670 13.307 1.00 0.00 H new ATOM 251 N TYR A 15 -3.073 -2.945 7.559 1.00 0.00 N ATOM 252 CA TYR A 15 -3.968 -3.667 6.618 1.00 0.00 C ATOM 253 C TYR A 15 -3.145 -4.167 5.426 1.00 0.00 C ATOM 254 O TYR A 15 -3.667 -4.757 4.502 1.00 0.00 O ATOM 255 CB TYR A 15 -5.006 -2.635 6.169 1.00 0.00 C ATOM 256 CG TYR A 15 -4.307 -1.385 5.689 1.00 0.00 C ATOM 257 CD1 TYR A 15 -3.517 -1.423 4.534 1.00 0.00 C ATOM 258 CD2 TYR A 15 -4.451 -0.187 6.400 1.00 0.00 C ATOM 259 CE1 TYR A 15 -2.872 -0.263 4.090 1.00 0.00 C ATOM 260 CE2 TYR A 15 -3.804 0.972 5.955 1.00 0.00 C ATOM 261 CZ TYR A 15 -3.016 0.934 4.800 1.00 0.00 C ATOM 262 OH TYR A 15 -2.380 2.079 4.361 1.00 0.00 O ATOM 0 H TYR A 15 -2.976 -1.945 7.385 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.448 -4.534 7.073 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.622 -3.048 5.370 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -5.675 -2.395 6.995 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.405 -2.347 3.986 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.061 -0.157 7.291 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.263 -0.292 3.199 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.913 1.896 6.504 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.472 2.783 5.036 1.00 0.00 H new ATOM 272 N CYS A 16 -1.856 -3.930 5.443 1.00 0.00 N ATOM 273 CA CYS A 16 -0.998 -4.389 4.312 1.00 0.00 C ATOM 274 C CYS A 16 0.456 -4.517 4.776 1.00 0.00 C ATOM 275 O CYS A 16 1.275 -3.655 4.524 1.00 0.00 O ATOM 276 CB CYS A 16 -1.128 -3.297 3.248 1.00 0.00 C ATOM 277 SG CYS A 16 -2.470 -3.718 2.108 1.00 0.00 S ATOM 0 H CYS A 16 -1.364 -3.440 6.190 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.299 -5.365 3.931 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.327 -2.336 3.721 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.191 -3.195 2.701 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.399 -4.361 2.750 1.00 0.00 H new ATOM 282 N ILE A 17 0.782 -5.583 5.454 1.00 0.00 N ATOM 283 CA ILE A 17 2.183 -5.759 5.936 1.00 0.00 C ATOM 284 C ILE A 17 3.176 -5.500 4.799 1.00 0.00 C ATOM 285 O ILE A 17 4.066 -4.681 4.916 1.00 0.00 O ATOM 286 CB ILE A 17 2.264 -7.213 6.401 1.00 0.00 C ATOM 287 CG1 ILE A 17 1.434 -7.386 7.676 1.00 0.00 C ATOM 288 CG2 ILE A 17 3.722 -7.577 6.692 1.00 0.00 C ATOM 289 CD1 ILE A 17 1.261 -8.877 7.974 1.00 0.00 C ATOM 0 H ILE A 17 0.141 -6.339 5.695 1.00 0.00 H new ATOM 0 HA ILE A 17 2.433 -5.061 6.736 1.00 0.00 H new ATOM 0 HB ILE A 17 1.875 -7.866 5.619 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.927 -6.892 8.513 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.459 -6.913 7.555 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.779 -8.614 7.024 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.316 -7.452 5.786 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.111 -6.924 7.474 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.670 -9.000 8.882 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.750 -9.358 7.140 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.240 -9.336 8.113 1.00 0.00 H new ATOM 301 N LYS A 18 3.034 -6.191 3.698 1.00 0.00 N ATOM 302 CA LYS A 18 3.976 -5.976 2.561 1.00 0.00 C ATOM 303 C LYS A 18 3.248 -5.334 1.376 1.00 0.00 C ATOM 304 O LYS A 18 3.177 -5.893 0.299 1.00 0.00 O ATOM 305 CB LYS A 18 4.480 -7.372 2.192 1.00 0.00 C ATOM 306 CG LYS A 18 3.360 -8.160 1.506 1.00 0.00 C ATOM 307 CD LYS A 18 3.552 -9.656 1.766 1.00 0.00 C ATOM 308 CE LYS A 18 5.016 -10.037 1.524 1.00 0.00 C ATOM 309 NZ LYS A 18 5.252 -9.763 0.079 1.00 0.00 N ATOM 0 H LYS A 18 2.310 -6.891 3.538 1.00 0.00 H new ATOM 0 HA LYS A 18 4.793 -5.305 2.827 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.342 -7.295 1.529 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.812 -7.898 3.087 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.390 -7.836 1.883 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.367 -7.963 0.434 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.268 -9.897 2.790 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.902 -10.236 1.110 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.686 -9.449 2.152 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.195 -11.086 1.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.274 -9.769 -0.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.787 -10.496 -0.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.860 -8.832 -0.166 1.00 0.00 H new ATOM 323 N GLY A 19 2.707 -4.160 1.564 1.00 0.00 N ATOM 324 CA GLY A 19 1.987 -3.484 0.448 1.00 0.00 C ATOM 325 C GLY A 19 1.943 -1.975 0.702 1.00 0.00 C ATOM 326 O GLY A 19 1.769 -1.528 1.818 1.00 0.00 O ATOM 0 H GLY A 19 2.733 -3.641 2.442 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.488 -3.689 -0.498 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.974 -3.878 0.364 1.00 0.00 H new ATOM 330 N ARG A 20 2.098 -1.188 -0.327 1.00 0.00 N ATOM 331 CA ARG A 20 2.062 0.291 -0.151 1.00 0.00 C ATOM 332 C ARG A 20 0.661 0.820 -0.466 1.00 0.00 C ATOM 333 O ARG A 20 0.134 0.604 -1.539 1.00 0.00 O ATOM 334 CB ARG A 20 3.079 0.828 -1.157 1.00 0.00 C ATOM 335 CG ARG A 20 2.895 2.338 -1.311 1.00 0.00 C ATOM 336 CD ARG A 20 2.577 2.670 -2.770 1.00 0.00 C ATOM 337 NE ARG A 20 3.903 2.754 -3.443 1.00 0.00 N ATOM 338 CZ ARG A 20 4.548 1.664 -3.754 1.00 0.00 C ATOM 339 NH1 ARG A 20 5.340 1.103 -2.882 1.00 0.00 N ATOM 340 NH2 ARG A 20 4.401 1.134 -4.938 1.00 0.00 N ATOM 0 H ARG A 20 2.248 -1.506 -1.284 1.00 0.00 H new ATOM 0 HA ARG A 20 2.296 0.598 0.868 1.00 0.00 H new ATOM 0 HB2 ARG A 20 4.092 0.607 -0.820 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.949 0.335 -2.120 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.088 2.684 -0.665 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.800 2.859 -0.998 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.952 1.900 -3.223 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.033 3.611 -2.851 1.00 0.00 H new ATOM 0 HE ARG A 20 4.307 3.665 -3.661 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.455 1.517 -1.957 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.844 0.250 -3.125 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.782 1.572 -5.620 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.905 0.282 -5.181 1.00 0.00 H new ATOM 354 N CYS A 21 0.049 1.508 0.460 1.00 0.00 N ATOM 355 CA CYS A 21 -1.322 2.039 0.208 1.00 0.00 C ATOM 356 C CYS A 21 -1.296 3.567 0.097 1.00 0.00 C ATOM 357 O CYS A 21 -0.790 4.255 0.962 1.00 0.00 O ATOM 358 CB CYS A 21 -2.141 1.606 1.424 1.00 0.00 C ATOM 359 SG CYS A 21 -3.731 2.472 1.421 1.00 0.00 S ATOM 0 H CYS A 21 0.438 1.725 1.378 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.741 1.664 -0.726 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.302 0.528 1.402 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.595 1.828 2.341 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.940 2.992 0.248 1.00 0.00 H new ATOM 364 N ARG A 22 -1.846 4.101 -0.959 1.00 0.00 N ATOM 365 CA ARG A 22 -1.863 5.584 -1.125 1.00 0.00 C ATOM 366 C ARG A 22 -3.194 6.148 -0.619 1.00 0.00 C ATOM 367 O ARG A 22 -4.250 5.809 -1.115 1.00 0.00 O ATOM 368 CB ARG A 22 -1.718 5.817 -2.629 1.00 0.00 C ATOM 369 CG ARG A 22 -1.935 7.300 -2.938 1.00 0.00 C ATOM 370 CD ARG A 22 -1.440 7.605 -4.354 1.00 0.00 C ATOM 371 NE ARG A 22 -2.652 8.045 -5.097 1.00 0.00 N ATOM 372 CZ ARG A 22 -3.077 7.355 -6.121 1.00 0.00 C ATOM 373 NH1 ARG A 22 -2.224 6.878 -6.985 1.00 0.00 N ATOM 374 NH2 ARG A 22 -4.354 7.141 -6.280 1.00 0.00 N ATOM 0 H ARG A 22 -2.285 3.575 -1.715 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.070 6.076 -0.561 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.728 5.506 -2.962 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.442 5.211 -3.173 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.992 7.550 -2.849 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.400 7.915 -2.214 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.677 8.383 -4.347 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.992 6.724 -4.814 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.151 8.886 -4.806 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.225 7.044 -6.861 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.556 6.339 -7.785 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.021 7.513 -5.604 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.685 6.602 -7.080 1.00 0.00 H new ATOM 388 N PHE A 23 -3.153 7.002 0.366 1.00 0.00 N ATOM 389 CA PHE A 23 -4.418 7.583 0.902 1.00 0.00 C ATOM 390 C PHE A 23 -4.640 8.989 0.340 1.00 0.00 C ATOM 391 O PHE A 23 -3.983 9.934 0.730 1.00 0.00 O ATOM 392 CB PHE A 23 -4.215 7.636 2.416 1.00 0.00 C ATOM 393 CG PHE A 23 -5.555 7.575 3.109 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.530 8.540 2.831 1.00 0.00 C ATOM 395 CD2 PHE A 23 -5.823 6.553 4.028 1.00 0.00 C ATOM 396 CE1 PHE A 23 -7.774 8.483 3.473 1.00 0.00 C ATOM 397 CE2 PHE A 23 -7.065 6.496 4.669 1.00 0.00 C ATOM 398 CZ PHE A 23 -8.041 7.461 4.392 1.00 0.00 C ATOM 0 H PHE A 23 -2.300 7.323 0.823 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.292 6.993 0.626 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.589 6.804 2.739 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.693 8.553 2.691 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.323 9.328 2.122 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.070 5.808 4.242 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.527 9.227 3.259 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.271 5.708 5.378 1.00 0.00 H new ATOM 0 HZ PHE A 23 -9.000 7.417 4.887 1.00 0.00 H new ATOM 408 N VAL A 24 -5.563 9.138 -0.572 1.00 0.00 N ATOM 409 CA VAL A 24 -5.825 10.487 -1.153 1.00 0.00 C ATOM 410 C VAL A 24 -6.703 11.307 -0.204 1.00 0.00 C ATOM 411 O VAL A 24 -7.828 10.940 0.088 1.00 0.00 O ATOM 412 CB VAL A 24 -6.559 10.220 -2.465 1.00 0.00 C ATOM 413 CG1 VAL A 24 -6.697 11.526 -3.248 1.00 0.00 C ATOM 414 CG2 VAL A 24 -5.768 9.209 -3.297 1.00 0.00 C ATOM 0 H VAL A 24 -6.146 8.386 -0.939 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.908 11.054 -1.310 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.549 9.818 -2.250 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.221 11.335 -4.185 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.262 12.247 -2.657 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.707 11.928 -3.462 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.292 9.019 -4.233 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.777 9.610 -3.511 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.670 8.277 -2.740 1.00 0.00 H new ATOM 424 N VAL A 25 -6.197 12.413 0.277 1.00 0.00 N ATOM 425 CA VAL A 25 -6.993 13.264 1.210 1.00 0.00 C ATOM 426 C VAL A 25 -7.984 14.129 0.428 1.00 0.00 C ATOM 427 O VAL A 25 -9.178 14.057 0.639 1.00 0.00 O ATOM 428 CB VAL A 25 -5.964 14.143 1.921 1.00 0.00 C ATOM 429 CG1 VAL A 25 -6.685 15.181 2.783 1.00 0.00 C ATOM 430 CG2 VAL A 25 -5.078 13.270 2.814 1.00 0.00 C ATOM 0 H VAL A 25 -5.264 12.764 0.063 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.577 12.668 1.911 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.348 14.651 1.179 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.950 15.807 3.289 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.318 15.803 2.150 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.302 14.673 3.525 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.344 13.896 3.321 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.696 12.762 3.555 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.563 12.529 2.202 1.00 0.00 H new ATOM 440 N ALA A 26 -7.500 14.946 -0.475 1.00 0.00 N ATOM 441 CA ALA A 26 -8.422 15.811 -1.270 1.00 0.00 C ATOM 442 C ALA A 26 -9.657 15.005 -1.675 1.00 0.00 C ATOM 443 O ALA A 26 -10.781 15.415 -1.459 1.00 0.00 O ATOM 444 CB ALA A 26 -7.616 16.220 -2.504 1.00 0.00 C ATOM 0 H ALA A 26 -6.509 15.050 -0.695 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.771 16.680 -0.712 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.226 16.860 -3.142 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.724 16.763 -2.192 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.323 15.329 -3.059 1.00 0.00 H new ATOM 450 N GLU A 27 -9.450 13.852 -2.241 1.00 0.00 N ATOM 451 CA GLU A 27 -10.599 12.996 -2.642 1.00 0.00 C ATOM 452 C GLU A 27 -10.562 11.702 -1.829 1.00 0.00 C ATOM 453 O GLU A 27 -9.848 10.777 -2.157 1.00 0.00 O ATOM 454 CB GLU A 27 -10.385 12.707 -4.129 1.00 0.00 C ATOM 455 CG GLU A 27 -11.412 13.486 -4.953 1.00 0.00 C ATOM 456 CD GLU A 27 -10.993 13.487 -6.424 1.00 0.00 C ATOM 457 OE1 GLU A 27 -9.804 13.382 -6.682 1.00 0.00 O ATOM 458 OE2 GLU A 27 -11.866 13.595 -7.269 1.00 0.00 O ATOM 0 H GLU A 27 -8.529 13.463 -2.445 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.564 13.470 -2.466 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.375 12.991 -4.424 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.484 11.639 -4.321 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -12.398 13.034 -4.845 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.488 14.509 -4.585 1.00 0.00 H new ATOM 465 N GLN A 28 -11.312 11.648 -0.756 1.00 0.00 N ATOM 466 CA GLN A 28 -11.322 10.428 0.110 1.00 0.00 C ATOM 467 C GLN A 28 -11.161 9.155 -0.725 1.00 0.00 C ATOM 468 O GLN A 28 -12.126 8.577 -1.183 1.00 0.00 O ATOM 469 CB GLN A 28 -12.688 10.446 0.797 1.00 0.00 C ATOM 470 CG GLN A 28 -12.858 9.174 1.631 1.00 0.00 C ATOM 471 CD GLN A 28 -11.608 8.952 2.487 1.00 0.00 C ATOM 472 OE1 GLN A 28 -11.077 7.861 2.535 1.00 0.00 O ATOM 473 NE2 GLN A 28 -11.115 9.949 3.169 1.00 0.00 N ATOM 0 H GLN A 28 -11.922 12.402 -0.441 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.497 10.433 0.822 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -12.774 11.326 1.435 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -13.481 10.513 0.052 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -13.738 9.260 2.269 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -13.021 8.317 0.977 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -11.562 10.865 3.128 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -10.283 9.812 3.743 1.00 0.00 H new ATOM 482 N THR A 29 -9.949 8.713 -0.924 1.00 0.00 N ATOM 483 CA THR A 29 -9.735 7.474 -1.727 1.00 0.00 C ATOM 484 C THR A 29 -8.532 6.695 -1.189 1.00 0.00 C ATOM 485 O THR A 29 -7.436 6.805 -1.703 1.00 0.00 O ATOM 486 CB THR A 29 -9.472 7.961 -3.153 1.00 0.00 C ATOM 487 OG1 THR A 29 -10.699 8.361 -3.748 1.00 0.00 O ATOM 488 CG2 THR A 29 -8.850 6.830 -3.976 1.00 0.00 C ATOM 0 H THR A 29 -9.101 9.153 -0.567 1.00 0.00 H new ATOM 0 HA THR A 29 -10.591 6.801 -1.682 1.00 0.00 H new ATOM 0 HB THR A 29 -8.786 8.807 -3.127 1.00 0.00 H new ATOM 0 HG1 THR A 29 -10.926 9.267 -3.452 1.00 0.00 H new ATOM 0 HG21 THR A 29 -8.663 7.179 -4.992 1.00 0.00 H new ATOM 0 HG22 THR A 29 -7.909 6.523 -3.519 1.00 0.00 H new ATOM 0 HG23 THR A 29 -9.534 5.982 -4.004 1.00 0.00 H new ATOM 496 N PRO A 30 -8.786 5.928 -0.164 1.00 0.00 N ATOM 497 CA PRO A 30 -7.721 5.111 0.461 1.00 0.00 C ATOM 498 C PRO A 30 -7.470 3.842 -0.359 1.00 0.00 C ATOM 499 O PRO A 30 -8.069 2.812 -0.123 1.00 0.00 O ATOM 500 CB PRO A 30 -8.297 4.763 1.829 1.00 0.00 C ATOM 501 CG PRO A 30 -9.785 4.835 1.665 1.00 0.00 C ATOM 502 CD PRO A 30 -10.079 5.756 0.505 1.00 0.00 C ATOM 0 HA PRO A 30 -6.764 5.629 0.523 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -7.984 3.768 2.145 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -7.951 5.462 2.590 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.197 3.843 1.479 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.252 5.208 2.577 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -10.819 5.323 -0.168 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.479 6.710 0.847 1.00 0.00 H new ATOM 510 N SER A 31 -6.588 3.907 -1.319 1.00 0.00 N ATOM 511 CA SER A 31 -6.301 2.700 -2.147 1.00 0.00 C ATOM 512 C SER A 31 -5.094 1.952 -1.580 1.00 0.00 C ATOM 513 O SER A 31 -4.068 2.539 -1.299 1.00 0.00 O ATOM 514 CB SER A 31 -5.993 3.238 -3.544 1.00 0.00 C ATOM 515 OG SER A 31 -6.570 2.375 -4.518 1.00 0.00 O ATOM 0 H SER A 31 -6.055 4.741 -1.566 1.00 0.00 H new ATOM 0 HA SER A 31 -7.135 1.998 -2.159 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.391 4.247 -3.654 1.00 0.00 H new ATOM 0 HB3 SER A 31 -4.915 3.303 -3.692 1.00 0.00 H new ATOM 0 HG SER A 31 -6.376 2.718 -5.415 1.00 0.00 H new ATOM 521 N CYS A 32 -5.206 0.664 -1.402 1.00 0.00 N ATOM 522 CA CYS A 32 -4.060 -0.111 -0.846 1.00 0.00 C ATOM 523 C CYS A 32 -3.510 -1.085 -1.892 1.00 0.00 C ATOM 524 O CYS A 32 -4.173 -2.019 -2.297 1.00 0.00 O ATOM 525 CB CYS A 32 -4.641 -0.875 0.344 1.00 0.00 C ATOM 526 SG CYS A 32 -5.969 -1.965 -0.226 1.00 0.00 S ATOM 0 H CYS A 32 -6.039 0.116 -1.617 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.232 0.535 -0.555 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.860 -1.460 0.830 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.024 -0.175 1.087 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.697 -2.391 -1.424 1.00 0.00 H new ATOM 531 N VAL A 33 -2.298 -0.873 -2.328 1.00 0.00 N ATOM 532 CA VAL A 33 -1.696 -1.785 -3.341 1.00 0.00 C ATOM 533 C VAL A 33 -0.628 -2.661 -2.682 1.00 0.00 C ATOM 534 O VAL A 33 0.246 -2.177 -1.991 1.00 0.00 O ATOM 535 CB VAL A 33 -1.071 -0.859 -4.384 1.00 0.00 C ATOM 536 CG1 VAL A 33 -0.372 -1.695 -5.457 1.00 0.00 C ATOM 537 CG2 VAL A 33 -2.168 -0.013 -5.032 1.00 0.00 C ATOM 0 H VAL A 33 -1.698 -0.106 -2.025 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.428 -2.458 -3.787 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.343 -0.207 -3.902 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.073 -1.034 -6.200 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.408 -2.300 -4.996 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.099 -2.347 -5.941 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.725 0.649 -5.777 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.895 -0.667 -5.514 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.667 0.583 -4.268 1.00 0.00 H new ATOM 547 N CYS A 34 -0.695 -3.949 -2.881 1.00 0.00 N ATOM 548 CA CYS A 34 0.312 -4.855 -2.252 1.00 0.00 C ATOM 549 C CYS A 34 1.364 -5.280 -3.280 1.00 0.00 C ATOM 550 O CYS A 34 1.158 -5.177 -4.472 1.00 0.00 O ATOM 551 CB CYS A 34 -0.486 -6.071 -1.770 1.00 0.00 C ATOM 552 SG CYS A 34 -2.012 -5.523 -0.961 1.00 0.00 S ATOM 0 H CYS A 34 -1.402 -4.414 -3.451 1.00 0.00 H new ATOM 0 HA CYS A 34 0.845 -4.368 -1.436 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.723 -6.719 -2.614 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.114 -6.659 -1.075 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.045 -5.978 0.256 1.00 0.00 H new ATOM 557 N ASP A 35 2.492 -5.759 -2.826 1.00 0.00 N ATOM 558 CA ASP A 35 3.556 -6.192 -3.778 1.00 0.00 C ATOM 559 C ASP A 35 3.026 -7.290 -4.705 1.00 0.00 C ATOM 560 O ASP A 35 2.618 -8.345 -4.263 1.00 0.00 O ATOM 561 CB ASP A 35 4.681 -6.734 -2.895 1.00 0.00 C ATOM 562 CG ASP A 35 5.421 -5.569 -2.237 1.00 0.00 C ATOM 563 OD1 ASP A 35 5.554 -4.540 -2.878 1.00 0.00 O ATOM 564 OD2 ASP A 35 5.844 -5.727 -1.104 1.00 0.00 O ATOM 0 H ASP A 35 2.722 -5.869 -1.838 1.00 0.00 H new ATOM 0 HA ASP A 35 3.894 -5.375 -4.416 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.272 -7.396 -2.132 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.373 -7.327 -3.493 1.00 0.00 H new ATOM 569 N GLU A 36 3.027 -7.048 -5.988 1.00 0.00 N ATOM 570 CA GLU A 36 2.521 -8.077 -6.942 1.00 0.00 C ATOM 571 C GLU A 36 3.053 -9.463 -6.562 1.00 0.00 C ATOM 572 O GLU A 36 2.389 -10.464 -6.744 1.00 0.00 O ATOM 573 CB GLU A 36 3.062 -7.649 -8.307 1.00 0.00 C ATOM 574 CG GLU A 36 4.589 -7.565 -8.251 1.00 0.00 C ATOM 575 CD GLU A 36 5.135 -7.253 -9.646 1.00 0.00 C ATOM 576 OE1 GLU A 36 5.136 -6.090 -10.014 1.00 0.00 O ATOM 577 OE2 GLU A 36 5.543 -8.182 -10.322 1.00 0.00 O ATOM 0 H GLU A 36 3.356 -6.183 -6.417 1.00 0.00 H new ATOM 0 HA GLU A 36 1.433 -8.145 -6.937 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.755 -8.363 -9.071 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.645 -6.682 -8.588 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.896 -6.791 -7.547 1.00 0.00 H new ATOM 0 HG3 GLU A 36 5.003 -8.506 -7.889 1.00 0.00 H new ATOM 584 N GLY A 37 4.246 -9.529 -6.036 1.00 0.00 N ATOM 585 CA GLY A 37 4.816 -10.851 -5.647 1.00 0.00 C ATOM 586 C GLY A 37 4.447 -11.164 -4.196 1.00 0.00 C ATOM 587 O GLY A 37 5.265 -11.617 -3.421 1.00 0.00 O ATOM 0 H GLY A 37 4.850 -8.726 -5.859 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.434 -11.631 -6.306 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.900 -10.839 -5.762 1.00 0.00 H new ATOM 591 N TYR A 38 3.221 -10.925 -3.820 1.00 0.00 N ATOM 592 CA TYR A 38 2.804 -11.209 -2.415 1.00 0.00 C ATOM 593 C TYR A 38 1.565 -12.114 -2.397 1.00 0.00 C ATOM 594 O TYR A 38 0.951 -12.366 -3.415 1.00 0.00 O ATOM 595 CB TYR A 38 2.510 -9.827 -1.801 1.00 0.00 C ATOM 596 CG TYR A 38 1.041 -9.480 -1.930 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.432 -9.450 -3.191 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.290 -9.191 -0.784 1.00 0.00 C ATOM 599 CE1 TYR A 38 -0.925 -9.129 -3.305 1.00 0.00 C ATOM 600 CE2 TYR A 38 -1.068 -8.870 -0.898 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.675 -8.839 -2.159 1.00 0.00 C ATOM 602 OH TYR A 38 -3.015 -8.525 -2.273 1.00 0.00 O ATOM 0 H TYR A 38 2.490 -10.546 -4.422 1.00 0.00 H new ATOM 0 HA TYR A 38 3.570 -11.739 -1.849 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.798 -9.823 -0.750 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.112 -9.068 -2.299 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.010 -9.675 -4.075 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.759 -9.216 0.189 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.394 -9.105 -4.277 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.647 -8.647 -0.014 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.163 -7.606 -1.967 1.00 0.00 H new ATOM 612 N ILE A 39 1.193 -12.602 -1.244 1.00 0.00 N ATOM 613 CA ILE A 39 -0.003 -13.487 -1.159 1.00 0.00 C ATOM 614 C ILE A 39 -0.676 -13.340 0.209 1.00 0.00 C ATOM 615 O ILE A 39 -0.037 -13.032 1.196 1.00 0.00 O ATOM 616 CB ILE A 39 0.538 -14.905 -1.338 1.00 0.00 C ATOM 617 CG1 ILE A 39 0.936 -15.119 -2.800 1.00 0.00 C ATOM 618 CG2 ILE A 39 -0.543 -15.916 -0.952 1.00 0.00 C ATOM 619 CD1 ILE A 39 1.427 -16.556 -2.991 1.00 0.00 C ATOM 0 H ILE A 39 1.666 -12.426 -0.358 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.752 -13.238 -1.910 1.00 0.00 H new ATOM 0 HB ILE A 39 1.410 -15.043 -0.699 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.084 -14.925 -3.452 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.720 -14.415 -3.081 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.157 -16.927 -1.080 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.827 -15.765 0.089 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.416 -15.777 -1.590 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.710 -16.708 -4.032 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.291 -16.734 -2.350 1.00 0.00 H new ATOM 0 HD13 ILE A 39 0.630 -17.251 -2.727 1.00 0.00 H new ATOM 631 N GLY A 40 -1.961 -13.559 0.275 1.00 0.00 N ATOM 632 CA GLY A 40 -2.672 -13.433 1.579 1.00 0.00 C ATOM 633 C GLY A 40 -3.645 -12.254 1.522 1.00 0.00 C ATOM 634 O GLY A 40 -3.626 -11.465 0.599 1.00 0.00 O ATOM 0 H GLY A 40 -2.549 -13.819 -0.517 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.213 -14.353 1.800 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.952 -13.285 2.384 1.00 0.00 H new ATOM 638 N ALA A 41 -4.497 -12.129 2.503 1.00 0.00 N ATOM 639 CA ALA A 41 -5.471 -11.001 2.506 1.00 0.00 C ATOM 640 C ALA A 41 -4.854 -9.770 3.177 1.00 0.00 C ATOM 641 O ALA A 41 -5.024 -8.655 2.725 1.00 0.00 O ATOM 642 CB ALA A 41 -6.665 -11.511 3.313 1.00 0.00 C ATOM 0 H ALA A 41 -4.561 -12.759 3.302 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.759 -10.701 1.498 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.429 -10.735 3.362 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.078 -12.397 2.831 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.340 -11.765 4.322 1.00 0.00 H new ATOM 648 N ARG A 42 -4.137 -9.964 4.250 1.00 0.00 N ATOM 649 CA ARG A 42 -3.508 -8.805 4.947 1.00 0.00 C ATOM 650 C ARG A 42 -2.099 -8.560 4.398 1.00 0.00 C ATOM 651 O ARG A 42 -1.331 -7.795 4.949 1.00 0.00 O ATOM 652 CB ARG A 42 -3.447 -9.212 6.421 1.00 0.00 C ATOM 653 CG ARG A 42 -4.843 -9.105 7.039 1.00 0.00 C ATOM 654 CD ARG A 42 -5.616 -10.402 6.784 1.00 0.00 C ATOM 655 NE ARG A 42 -6.336 -10.681 8.057 1.00 0.00 N ATOM 656 CZ ARG A 42 -6.871 -11.853 8.260 1.00 0.00 C ATOM 657 NH1 ARG A 42 -7.749 -12.325 7.416 1.00 0.00 N ATOM 658 NH2 ARG A 42 -6.531 -12.554 9.306 1.00 0.00 N ATOM 0 H ARG A 42 -3.959 -10.874 4.674 1.00 0.00 H new ATOM 0 HA ARG A 42 -4.070 -7.882 4.803 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.075 -10.232 6.512 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.750 -8.569 6.958 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.765 -8.921 8.110 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.379 -8.259 6.608 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -6.313 -10.289 5.954 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -4.942 -11.218 6.525 1.00 0.00 H new ATOM 0 HE ARG A 42 -6.411 -9.956 8.770 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -8.016 -11.777 6.598 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -8.167 -13.242 7.575 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -5.846 -12.186 9.966 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -6.950 -13.470 9.464 1.00 0.00 H new ATOM 672 N CYS A 43 -1.755 -9.204 3.314 1.00 0.00 N ATOM 673 CA CYS A 43 -0.398 -9.010 2.722 1.00 0.00 C ATOM 674 C CYS A 43 0.673 -9.562 3.664 1.00 0.00 C ATOM 675 O CYS A 43 1.715 -8.966 3.854 1.00 0.00 O ATOM 676 CB CYS A 43 -0.233 -7.496 2.559 1.00 0.00 C ATOM 677 SG CYS A 43 -1.762 -6.777 1.908 1.00 0.00 S ATOM 0 H CYS A 43 -2.356 -9.857 2.812 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.292 -9.532 1.771 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.012 -7.043 3.519 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.596 -7.282 1.884 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.782 -5.501 2.158 1.00 0.00 H new ATOM 682 N GLU A 44 0.426 -10.699 4.256 1.00 0.00 N ATOM 683 CA GLU A 44 1.430 -11.289 5.188 1.00 0.00 C ATOM 684 C GLU A 44 2.229 -12.386 4.480 1.00 0.00 C ATOM 685 O GLU A 44 3.369 -12.648 4.810 1.00 0.00 O ATOM 686 CB GLU A 44 0.608 -11.879 6.334 1.00 0.00 C ATOM 687 CG GLU A 44 -0.471 -12.801 5.764 1.00 0.00 C ATOM 688 CD GLU A 44 -0.986 -13.727 6.867 1.00 0.00 C ATOM 689 OE1 GLU A 44 -0.239 -13.984 7.796 1.00 0.00 O ATOM 690 OE2 GLU A 44 -2.120 -14.164 6.764 1.00 0.00 O ATOM 0 H GLU A 44 -0.427 -11.245 4.135 1.00 0.00 H new ATOM 0 HA GLU A 44 2.150 -10.550 5.541 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.256 -12.435 7.012 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.149 -11.080 6.916 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.292 -12.210 5.358 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.064 -13.389 4.941 1.00 0.00 H new ATOM 697 N ARG A 45 1.641 -13.031 3.510 1.00 0.00 N ATOM 698 CA ARG A 45 2.369 -14.110 2.785 1.00 0.00 C ATOM 699 C ARG A 45 3.222 -13.512 1.664 1.00 0.00 C ATOM 700 O ARG A 45 3.031 -12.381 1.262 1.00 0.00 O ATOM 701 CB ARG A 45 1.275 -15.008 2.206 1.00 0.00 C ATOM 702 CG ARG A 45 1.653 -16.475 2.417 1.00 0.00 C ATOM 703 CD ARG A 45 0.458 -17.233 2.997 1.00 0.00 C ATOM 704 NE ARG A 45 0.338 -18.459 2.161 1.00 0.00 N ATOM 705 CZ ARG A 45 -0.309 -19.497 2.614 1.00 0.00 C ATOM 706 NH1 ARG A 45 0.270 -20.309 3.456 1.00 0.00 N ATOM 707 NH2 ARG A 45 -1.534 -19.722 2.226 1.00 0.00 N ATOM 0 H ARG A 45 0.689 -12.858 3.188 1.00 0.00 H new ATOM 0 HA ARG A 45 3.045 -14.662 3.438 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.321 -14.794 2.689 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.147 -14.804 1.143 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.956 -16.923 1.471 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.506 -16.548 3.092 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.621 -17.484 4.045 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.451 -16.633 2.950 1.00 0.00 H new ATOM 0 HE ARG A 45 0.762 -18.487 1.234 1.00 0.00 H new ATOM 0 HH11 ARG A 45 1.228 -20.132 3.759 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.235 -21.121 3.811 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.986 -19.086 1.569 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.040 -20.534 2.580 1.00 0.00 H new ATOM 721 N VAL A 46 4.164 -14.260 1.158 1.00 0.00 N ATOM 722 CA VAL A 46 5.030 -13.731 0.065 1.00 0.00 C ATOM 723 C VAL A 46 5.288 -14.819 -0.981 1.00 0.00 C ATOM 724 O VAL A 46 5.192 -15.997 -0.702 1.00 0.00 O ATOM 725 CB VAL A 46 6.333 -13.329 0.755 1.00 0.00 C ATOM 726 CG1 VAL A 46 7.062 -14.584 1.240 1.00 0.00 C ATOM 727 CG2 VAL A 46 7.222 -12.575 -0.236 1.00 0.00 C ATOM 0 H VAL A 46 4.372 -15.214 1.454 1.00 0.00 H new ATOM 0 HA VAL A 46 4.570 -12.893 -0.459 1.00 0.00 H new ATOM 0 HB VAL A 46 6.110 -12.686 1.607 1.00 0.00 H new ATOM 0 HG11 VAL A 46 7.991 -14.298 1.732 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.429 -15.123 1.945 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.285 -15.227 0.389 1.00 0.00 H new ATOM 0 HG21 VAL A 46 8.152 -12.288 0.255 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.445 -13.218 -1.087 1.00 0.00 H new ATOM 0 HG23 VAL A 46 6.704 -11.681 -0.583 1.00 0.00 H new ATOM 737 N ASP A 47 5.618 -14.432 -2.182 1.00 0.00 N ATOM 738 CA ASP A 47 5.884 -15.445 -3.244 1.00 0.00 C ATOM 739 C ASP A 47 7.281 -15.235 -3.834 1.00 0.00 C ATOM 740 O ASP A 47 7.500 -15.415 -5.015 1.00 0.00 O ATOM 741 CB ASP A 47 4.812 -15.198 -4.306 1.00 0.00 C ATOM 742 CG ASP A 47 4.448 -16.522 -4.980 1.00 0.00 C ATOM 743 OD1 ASP A 47 4.903 -17.550 -4.505 1.00 0.00 O ATOM 744 OD2 ASP A 47 3.720 -16.487 -5.958 1.00 0.00 O ATOM 0 H ASP A 47 5.715 -13.460 -2.475 1.00 0.00 H new ATOM 0 HA ASP A 47 5.849 -16.465 -2.860 1.00 0.00 H new ATOM 0 HB2 ASP A 47 3.927 -14.755 -3.849 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.177 -14.488 -5.048 1.00 0.00 H new ATOM 749 N LEU A 48 8.227 -14.856 -3.020 1.00 0.00 N ATOM 750 CA LEU A 48 9.608 -14.634 -3.534 1.00 0.00 C ATOM 751 C LEU A 48 10.580 -15.621 -2.883 1.00 0.00 C ATOM 752 O LEU A 48 11.394 -15.254 -2.059 1.00 0.00 O ATOM 753 CB LEU A 48 9.950 -13.198 -3.133 1.00 0.00 C ATOM 754 CG LEU A 48 11.270 -12.785 -3.785 1.00 0.00 C ATOM 755 CD1 LEU A 48 11.042 -11.554 -4.664 1.00 0.00 C ATOM 756 CD2 LEU A 48 12.293 -12.451 -2.698 1.00 0.00 C ATOM 0 H LEU A 48 8.104 -14.690 -2.021 1.00 0.00 H new ATOM 0 HA LEU A 48 9.679 -14.785 -4.611 1.00 0.00 H new ATOM 0 HB2 LEU A 48 9.152 -12.523 -3.443 1.00 0.00 H new ATOM 0 HB3 LEU A 48 10.028 -13.121 -2.049 1.00 0.00 H new ATOM 0 HG LEU A 48 11.644 -13.605 -4.398 1.00 0.00 H new ATOM 0 HD11 LEU A 48 11.983 -11.259 -5.129 1.00 0.00 H new ATOM 0 HD12 LEU A 48 10.313 -11.790 -5.439 1.00 0.00 H new ATOM 0 HD13 LEU A 48 10.668 -10.734 -4.051 1.00 0.00 H new ATOM 0 HD21 LEU A 48 13.234 -12.157 -3.162 1.00 0.00 H new ATOM 0 HD22 LEU A 48 11.918 -11.631 -2.085 1.00 0.00 H new ATOM 0 HD23 LEU A 48 12.456 -13.327 -2.071 1.00 0.00 H new ATOM 768 N PHE A 49 10.501 -16.873 -3.246 1.00 0.00 N ATOM 769 CA PHE A 49 11.422 -17.883 -2.648 1.00 0.00 C ATOM 770 C PHE A 49 12.709 -17.976 -3.470 1.00 0.00 C ATOM 771 O PHE A 49 13.760 -17.536 -3.049 1.00 0.00 O ATOM 772 CB PHE A 49 10.652 -19.203 -2.704 1.00 0.00 C ATOM 773 CG PHE A 49 10.024 -19.478 -1.360 1.00 0.00 C ATOM 774 CD1 PHE A 49 9.367 -18.453 -0.671 1.00 0.00 C ATOM 775 CD2 PHE A 49 10.099 -20.760 -0.802 1.00 0.00 C ATOM 776 CE1 PHE A 49 8.784 -18.708 0.576 1.00 0.00 C ATOM 777 CE2 PHE A 49 9.516 -21.016 0.446 1.00 0.00 C ATOM 778 CZ PHE A 49 8.860 -19.989 1.134 1.00 0.00 C ATOM 0 H PHE A 49 9.839 -17.240 -3.930 1.00 0.00 H new ATOM 0 HA PHE A 49 11.714 -17.625 -1.630 1.00 0.00 H new ATOM 0 HB2 PHE A 49 9.882 -19.154 -3.474 1.00 0.00 H new ATOM 0 HB3 PHE A 49 11.324 -20.017 -2.976 1.00 0.00 H new ATOM 0 HD1 PHE A 49 9.309 -17.464 -1.101 1.00 0.00 H new ATOM 0 HD2 PHE A 49 10.606 -21.551 -1.334 1.00 0.00 H new ATOM 0 HE1 PHE A 49 8.276 -17.917 1.107 1.00 0.00 H new ATOM 0 HE2 PHE A 49 9.573 -22.005 0.877 1.00 0.00 H new ATOM 0 HZ PHE A 49 8.412 -20.185 2.097 1.00 0.00 H new ATOM 788 N TYR A 50 12.636 -18.549 -4.640 1.00 0.00 N ATOM 789 CA TYR A 50 13.856 -18.674 -5.488 1.00 0.00 C ATOM 790 C TYR A 50 13.998 -17.447 -6.393 1.00 0.00 C ATOM 791 O TYR A 50 14.773 -17.516 -7.333 1.00 0.00 O ATOM 792 CB TYR A 50 13.631 -19.935 -6.323 1.00 0.00 C ATOM 793 CG TYR A 50 13.760 -21.152 -5.438 1.00 0.00 C ATOM 794 CD1 TYR A 50 14.845 -21.267 -4.561 1.00 0.00 C ATOM 795 CD2 TYR A 50 12.795 -22.164 -5.495 1.00 0.00 C ATOM 796 CE1 TYR A 50 14.965 -22.395 -3.741 1.00 0.00 C ATOM 797 CE2 TYR A 50 12.914 -23.292 -4.674 1.00 0.00 C ATOM 798 CZ TYR A 50 14.000 -23.408 -3.797 1.00 0.00 C ATOM 799 OH TYR A 50 14.118 -24.520 -2.988 1.00 0.00 O ATOM 800 OXT TYR A 50 13.330 -16.461 -6.131 1.00 0.00 O ATOM 0 H TYR A 50 11.784 -18.936 -5.046 1.00 0.00 H new ATOM 0 HA TYR A 50 14.768 -18.737 -4.894 1.00 0.00 H new ATOM 0 HB2 TYR A 50 12.643 -19.909 -6.782 1.00 0.00 H new ATOM 0 HB3 TYR A 50 14.358 -19.982 -7.134 1.00 0.00 H new ATOM 0 HD1 TYR A 50 15.589 -20.486 -4.517 1.00 0.00 H new ATOM 0 HD2 TYR A 50 11.958 -22.075 -6.172 1.00 0.00 H new ATOM 0 HE1 TYR A 50 15.802 -22.484 -3.065 1.00 0.00 H new ATOM 0 HE2 TYR A 50 12.169 -24.072 -4.717 1.00 0.00 H new ATOM 0 HH TYR A 50 13.364 -25.125 -3.151 1.00 0.00 H new TER 810 TYR A 50