USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 282 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 8 LYS NZ :NH3+ 179:sc= 0.838 (180deg=0) USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.737 USER MOD Single : A 2 THR OG1 : rot 29:sc= 0.339 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= -0.043 USER MOD Single : A 13 TYR OH : rot 29:sc= -0.424! USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.339 USER MOD Single : A 18 LYS NZ :NH3+ 137:sc= -1.22 (180deg=-3.53!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.00775 USER MOD Single : A 23 ASN : amide:sc= -0.317 K(o=-0.32,f=-2.1) USER MOD Single : A 26 TYR OH : rot 50:sc= -1.11 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -136:sc= 1.27 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N THR A 2 -0.148 1.087 7.068 1.00 1.13 N ATOM 11 CA THR A 2 -0.422 -0.305 6.762 1.00 0.62 C ATOM 12 C THR A 2 0.519 -0.792 5.662 1.00 0.47 C ATOM 13 O THR A 2 0.606 -0.186 4.597 1.00 0.51 O ATOM 14 CB THR A 2 -1.885 -0.503 6.316 1.00 0.67 C ATOM 15 OG1 THR A 2 -2.760 0.275 7.147 1.00 1.13 O ATOM 16 CG2 THR A 2 -2.282 -1.969 6.401 1.00 1.00 C ATOM 0 HA THR A 2 -0.259 -0.887 7.669 1.00 0.62 H new ATOM 0 HB THR A 2 -1.973 -0.174 5.281 1.00 0.67 H new ATOM 0 HG1 THR A 2 -2.281 1.063 7.479 1.00 1.13 H new ATOM 0 HG21 THR A 2 -3.318 -2.085 6.082 1.00 1.00 H new ATOM 0 HG22 THR A 2 -1.634 -2.559 5.753 1.00 1.00 H new ATOM 0 HG23 THR A 2 -2.179 -2.315 7.429 1.00 1.00 H new ATOM 24 N THR A 3 1.232 -1.872 5.930 1.00 0.58 N ATOM 25 CA THR A 3 2.194 -2.405 4.979 1.00 0.55 C ATOM 26 C THR A 3 1.614 -3.621 4.259 1.00 0.43 C ATOM 27 O THR A 3 0.901 -4.422 4.867 1.00 0.53 O ATOM 28 CB THR A 3 3.498 -2.796 5.696 1.00 0.70 C ATOM 29 OG1 THR A 3 3.896 -1.736 6.579 1.00 1.12 O ATOM 30 CG2 THR A 3 4.615 -3.067 4.701 1.00 0.98 C ATOM 0 H THR A 3 1.163 -2.399 6.801 1.00 0.58 H new ATOM 0 HA THR A 3 2.414 -1.631 4.244 1.00 0.55 H new ATOM 0 HB THR A 3 3.314 -3.709 6.263 1.00 0.70 H new ATOM 0 HG1 THR A 3 4.726 -1.986 7.037 1.00 1.12 H new ATOM 0 HG21 THR A 3 5.523 -3.341 5.239 1.00 0.98 H new ATOM 0 HG22 THR A 3 4.324 -3.884 4.041 1.00 0.98 H new ATOM 0 HG23 THR A 3 4.800 -2.171 4.109 1.00 0.98 H new ATOM 38 N CYS A 4 1.905 -3.752 2.973 1.00 0.39 N ATOM 39 CA CYS A 4 1.353 -4.837 2.174 1.00 0.45 C ATOM 40 C CYS A 4 2.425 -5.470 1.293 1.00 0.38 C ATOM 41 O CYS A 4 3.412 -4.830 0.938 1.00 0.51 O ATOM 42 CB CYS A 4 0.209 -4.313 1.305 1.00 0.73 C ATOM 43 SG CYS A 4 0.614 -2.786 0.401 1.00 1.01 S ATOM 0 H CYS A 4 2.520 -3.121 2.460 1.00 0.39 H new ATOM 0 HA CYS A 4 0.974 -5.601 2.852 1.00 0.45 H new ATOM 0 HB2 CYS A 4 -0.073 -5.084 0.589 1.00 0.73 H new ATOM 0 HB3 CYS A 4 -0.661 -4.131 1.936 1.00 0.73 H new ATOM 48 N TYR A 5 2.243 -6.737 0.973 1.00 0.47 N ATOM 49 CA TYR A 5 3.128 -7.421 0.049 1.00 0.50 C ATOM 50 C TYR A 5 2.388 -7.789 -1.226 1.00 0.61 C ATOM 51 O TYR A 5 1.232 -8.213 -1.190 1.00 0.85 O ATOM 52 CB TYR A 5 3.716 -8.684 0.681 1.00 0.58 C ATOM 53 CG TYR A 5 4.798 -8.425 1.704 1.00 0.56 C ATOM 54 CD1 TYR A 5 6.110 -8.194 1.314 1.00 0.59 C ATOM 55 CD2 TYR A 5 4.502 -8.396 3.060 1.00 0.63 C ATOM 56 CE1 TYR A 5 7.097 -7.941 2.248 1.00 0.66 C ATOM 57 CE2 TYR A 5 5.482 -8.147 3.998 1.00 0.69 C ATOM 58 CZ TYR A 5 6.800 -7.978 3.579 1.00 0.70 C ATOM 59 OH TYR A 5 7.756 -7.663 4.524 1.00 0.81 O ATOM 0 H TYR A 5 1.488 -7.315 1.341 1.00 0.47 H new ATOM 0 HA TYR A 5 3.943 -6.739 -0.192 1.00 0.50 H new ATOM 0 HB2 TYR A 5 2.912 -9.246 1.155 1.00 0.58 H new ATOM 0 HB3 TYR A 5 4.123 -9.315 -0.109 1.00 0.58 H new ATOM 0 HD1 TYR A 5 6.364 -8.212 0.264 1.00 0.59 H new ATOM 0 HD2 TYR A 5 3.487 -8.571 3.386 1.00 0.63 H new ATOM 0 HE1 TYR A 5 8.102 -7.714 1.924 1.00 0.66 H new ATOM 0 HE2 TYR A 5 5.230 -8.084 5.046 1.00 0.69 H new ATOM 0 HH TYR A 5 7.368 -7.742 5.421 1.00 0.81 H new ATOM 69 N CYS A 6 3.053 -7.609 -2.351 1.00 0.51 N ATOM 70 CA CYS A 6 2.529 -8.064 -3.623 1.00 0.62 C ATOM 71 C CYS A 6 3.527 -9.033 -4.241 1.00 0.70 C ATOM 72 O CYS A 6 4.570 -8.624 -4.764 1.00 0.69 O ATOM 73 CB CYS A 6 2.255 -6.885 -4.565 1.00 0.61 C ATOM 74 SG CYS A 6 1.296 -7.344 -6.051 1.00 1.20 S ATOM 0 H CYS A 6 3.961 -7.149 -2.409 1.00 0.51 H new ATOM 0 HA CYS A 6 1.577 -8.570 -3.461 1.00 0.62 H new ATOM 0 HB2 CYS A 6 1.715 -6.112 -4.018 1.00 0.61 H new ATOM 0 HB3 CYS A 6 3.205 -6.451 -4.876 1.00 0.61 H new ATOM 79 N GLY A 7 3.224 -10.322 -4.139 1.00 0.85 N ATOM 80 CA GLY A 7 4.148 -11.339 -4.590 1.00 0.97 C ATOM 81 C GLY A 7 5.338 -11.444 -3.664 1.00 0.93 C ATOM 82 O GLY A 7 5.245 -12.034 -2.582 1.00 1.01 O ATOM 0 H GLY A 7 2.351 -10.679 -3.750 1.00 0.85 H new ATOM 0 HA2 GLY A 7 3.638 -12.301 -4.642 1.00 0.97 H new ATOM 0 HA3 GLY A 7 4.488 -11.104 -5.599 1.00 0.97 H new ATOM 86 N LYS A 8 6.449 -10.856 -4.073 1.00 0.91 N ATOM 87 CA LYS A 8 7.629 -10.806 -3.238 1.00 0.94 C ATOM 88 C LYS A 8 8.031 -9.364 -2.941 1.00 0.79 C ATOM 89 O LYS A 8 8.994 -9.120 -2.219 1.00 0.86 O ATOM 90 CB LYS A 8 8.792 -11.583 -3.885 1.00 1.16 C ATOM 91 CG LYS A 8 9.090 -11.210 -5.334 1.00 1.65 C ATOM 92 CD LYS A 8 9.730 -9.836 -5.451 1.00 2.18 C ATOM 93 CE LYS A 8 9.908 -9.417 -6.900 1.00 3.07 C ATOM 94 NZ LYS A 8 10.297 -7.988 -7.008 1.00 3.65 N ATOM 0 H LYS A 8 6.555 -10.406 -4.982 1.00 0.91 H new ATOM 0 HA LYS A 8 7.390 -11.286 -2.289 1.00 0.94 H new ATOM 0 HB2 LYS A 8 9.692 -11.421 -3.292 1.00 1.16 H new ATOM 0 HB3 LYS A 8 8.567 -12.649 -3.839 1.00 1.16 H new ATOM 0 HG2 LYS A 8 9.753 -11.957 -5.771 1.00 1.65 H new ATOM 0 HG3 LYS A 8 8.165 -11.229 -5.910 1.00 1.65 H new ATOM 0 HD2 LYS A 8 9.112 -9.102 -4.934 1.00 2.18 H new ATOM 0 HD3 LYS A 8 10.700 -9.843 -4.953 1.00 2.18 H new ATOM 0 HE2 LYS A 8 10.670 -10.039 -7.369 1.00 3.07 H new ATOM 0 HE3 LYS A 8 8.979 -9.585 -7.445 1.00 3.07 H new ATOM 0 HZ1 LYS A 8 10.427 -7.738 -8.009 1.00 3.65 H new ATOM 0 HZ2 LYS A 8 9.550 -7.393 -6.597 1.00 3.65 H new ATOM 0 HZ3 LYS A 8 11.187 -7.831 -6.494 1.00 3.65 H new ATOM 108 N THR A 9 7.296 -8.409 -3.500 1.00 0.66 N ATOM 109 CA THR A 9 7.652 -7.005 -3.349 1.00 0.55 C ATOM 110 C THR A 9 6.839 -6.351 -2.234 1.00 0.42 C ATOM 111 O THR A 9 5.629 -6.568 -2.126 1.00 0.42 O ATOM 112 CB THR A 9 7.438 -6.234 -4.665 1.00 0.55 C ATOM 113 OG1 THR A 9 7.879 -7.026 -5.779 1.00 0.72 O ATOM 114 CG2 THR A 9 8.201 -4.917 -4.647 1.00 0.50 C ATOM 0 H THR A 9 6.458 -8.580 -4.056 1.00 0.66 H new ATOM 0 HA THR A 9 8.709 -6.964 -3.086 1.00 0.55 H new ATOM 0 HB THR A 9 6.373 -6.024 -4.767 1.00 0.55 H new ATOM 0 HG1 THR A 9 7.737 -6.528 -6.611 1.00 0.72 H new ATOM 0 HG21 THR A 9 8.036 -4.388 -5.586 1.00 0.50 H new ATOM 0 HG22 THR A 9 7.848 -4.303 -3.818 1.00 0.50 H new ATOM 0 HG23 THR A 9 9.266 -5.115 -4.524 1.00 0.50 H new ATOM 122 N ILE A 10 7.509 -5.557 -1.408 1.00 0.39 N ATOM 123 CA ILE A 10 6.856 -4.916 -0.277 1.00 0.32 C ATOM 124 C ILE A 10 6.423 -3.486 -0.616 1.00 0.24 C ATOM 125 O ILE A 10 7.225 -2.650 -1.056 1.00 0.31 O ATOM 126 CB ILE A 10 7.767 -4.922 0.975 1.00 0.46 C ATOM 127 CG1 ILE A 10 7.070 -4.238 2.154 1.00 0.64 C ATOM 128 CG2 ILE A 10 9.108 -4.267 0.678 1.00 0.56 C ATOM 129 CD1 ILE A 10 7.877 -4.274 3.435 1.00 1.06 C ATOM 0 H ILE A 10 8.502 -5.343 -1.501 1.00 0.39 H new ATOM 0 HA ILE A 10 5.961 -5.496 -0.052 1.00 0.32 H new ATOM 0 HB ILE A 10 7.958 -5.959 1.250 1.00 0.46 H new ATOM 0 HG12 ILE A 10 6.865 -3.200 1.892 1.00 0.64 H new ATOM 0 HG13 ILE A 10 6.108 -4.720 2.326 1.00 0.64 H new ATOM 0 HG21 ILE A 10 9.728 -4.285 1.574 1.00 0.56 H new ATOM 0 HG22 ILE A 10 9.610 -4.812 -0.121 1.00 0.56 H new ATOM 0 HG23 ILE A 10 8.948 -3.234 0.368 1.00 0.56 H new ATOM 0 HD11 ILE A 10 7.323 -3.772 4.228 1.00 1.06 H new ATOM 0 HD12 ILE A 10 8.060 -5.310 3.721 1.00 1.06 H new ATOM 0 HD13 ILE A 10 8.829 -3.767 3.280 1.00 1.06 H new ATOM 141 N GLY A 11 5.140 -3.223 -0.414 1.00 0.22 N ATOM 142 CA GLY A 11 4.584 -1.917 -0.689 1.00 0.32 C ATOM 143 C GLY A 11 3.795 -1.375 0.483 1.00 0.28 C ATOM 144 O GLY A 11 3.668 -2.032 1.518 1.00 0.36 O ATOM 0 H GLY A 11 4.467 -3.903 -0.059 1.00 0.22 H new ATOM 0 HA2 GLY A 11 5.390 -1.225 -0.934 1.00 0.32 H new ATOM 0 HA3 GLY A 11 3.937 -1.976 -1.564 1.00 0.32 H new ATOM 148 N ILE A 12 3.274 -0.173 0.329 1.00 0.25 N ATOM 149 CA ILE A 12 2.498 0.461 1.381 1.00 0.25 C ATOM 150 C ILE A 12 1.039 0.578 0.944 1.00 0.22 C ATOM 151 O ILE A 12 0.742 0.927 -0.202 1.00 0.22 O ATOM 152 CB ILE A 12 3.107 1.838 1.767 1.00 0.30 C ATOM 153 CG1 ILE A 12 2.378 2.483 2.965 1.00 0.33 C ATOM 154 CG2 ILE A 12 3.124 2.778 0.571 1.00 0.30 C ATOM 155 CD1 ILE A 12 1.145 3.294 2.610 1.00 0.29 C ATOM 0 H ILE A 12 3.374 0.387 -0.518 1.00 0.25 H new ATOM 0 HA ILE A 12 2.532 -0.158 2.277 1.00 0.25 H new ATOM 0 HB ILE A 12 4.136 1.657 2.079 1.00 0.30 H new ATOM 0 HG12 ILE A 12 2.088 1.695 3.660 1.00 0.33 H new ATOM 0 HG13 ILE A 12 3.080 3.130 3.492 1.00 0.33 H new ATOM 0 HG21 ILE A 12 3.555 3.735 0.866 1.00 0.30 H new ATOM 0 HG22 ILE A 12 3.724 2.341 -0.227 1.00 0.30 H new ATOM 0 HG23 ILE A 12 2.105 2.933 0.215 1.00 0.30 H new ATOM 0 HD11 ILE A 12 0.706 3.705 3.519 1.00 0.29 H new ATOM 0 HD12 ILE A 12 1.425 4.109 1.942 1.00 0.29 H new ATOM 0 HD13 ILE A 12 0.418 2.652 2.114 1.00 0.29 H new ATOM 167 N TYR A 13 0.142 0.251 1.862 1.00 0.24 N ATOM 168 CA TYR A 13 -1.281 0.184 1.570 1.00 0.23 C ATOM 169 C TYR A 13 -1.946 1.541 1.756 1.00 0.21 C ATOM 170 O TYR A 13 -2.178 1.990 2.883 1.00 0.26 O ATOM 171 CB TYR A 13 -1.927 -0.878 2.466 1.00 0.28 C ATOM 172 CG TYR A 13 -3.441 -0.900 2.457 1.00 0.32 C ATOM 173 CD1 TYR A 13 -4.167 -0.866 1.274 1.00 0.53 C ATOM 174 CD2 TYR A 13 -4.143 -0.963 3.651 1.00 0.49 C ATOM 175 CE1 TYR A 13 -5.552 -0.895 1.287 1.00 0.65 C ATOM 176 CE2 TYR A 13 -5.520 -0.997 3.673 1.00 0.61 C ATOM 177 CZ TYR A 13 -6.221 -0.965 2.490 1.00 0.64 C ATOM 178 OH TYR A 13 -7.594 -0.998 2.515 1.00 0.80 O ATOM 0 H TYR A 13 0.380 0.025 2.828 1.00 0.24 H new ATOM 0 HA TYR A 13 -1.419 -0.097 0.526 1.00 0.23 H new ATOM 0 HB2 TYR A 13 -1.564 -1.859 2.158 1.00 0.28 H new ATOM 0 HB3 TYR A 13 -1.589 -0.720 3.490 1.00 0.28 H new ATOM 0 HD1 TYR A 13 -3.645 -0.816 0.330 1.00 0.53 H new ATOM 0 HD2 TYR A 13 -3.599 -0.986 4.584 1.00 0.49 H new ATOM 0 HE1 TYR A 13 -6.104 -0.863 0.360 1.00 0.65 H new ATOM 0 HE2 TYR A 13 -6.047 -1.049 4.615 1.00 0.61 H new ATOM 0 HH TYR A 13 -7.926 -1.417 1.693 1.00 0.80 H new ATOM 188 N TRP A 14 -2.244 2.186 0.640 1.00 0.20 N ATOM 189 CA TRP A 14 -2.930 3.464 0.644 1.00 0.20 C ATOM 190 C TRP A 14 -4.438 3.260 0.657 1.00 0.21 C ATOM 191 O TRP A 14 -5.071 3.144 -0.394 1.00 0.27 O ATOM 192 CB TRP A 14 -2.536 4.291 -0.580 1.00 0.23 C ATOM 193 CG TRP A 14 -1.105 4.737 -0.584 1.00 0.23 C ATOM 194 CD1 TRP A 14 -0.039 4.079 -1.123 1.00 0.28 C ATOM 195 CD2 TRP A 14 -0.584 5.952 -0.029 1.00 0.28 C ATOM 196 NE1 TRP A 14 1.112 4.803 -0.929 1.00 0.31 N ATOM 197 CE2 TRP A 14 0.802 5.957 -0.261 1.00 0.31 C ATOM 198 CE3 TRP A 14 -1.158 7.035 0.644 1.00 0.35 C ATOM 199 CZ2 TRP A 14 1.625 7.002 0.153 1.00 0.40 C ATOM 200 CZ3 TRP A 14 -0.341 8.071 1.055 1.00 0.45 C ATOM 201 CH2 TRP A 14 1.037 8.048 0.807 1.00 0.47 C ATOM 0 H TRP A 14 -2.017 1.838 -0.291 1.00 0.20 H new ATOM 0 HA TRP A 14 -2.635 4.002 1.545 1.00 0.20 H new ATOM 0 HB2 TRP A 14 -2.724 3.703 -1.478 1.00 0.23 H new ATOM 0 HB3 TRP A 14 -3.179 5.169 -0.634 1.00 0.23 H new ATOM 0 HD1 TRP A 14 -0.092 3.126 -1.629 1.00 0.28 H new ATOM 0 HE1 TRP A 14 2.045 4.526 -1.233 1.00 0.31 H new ATOM 0 HE3 TRP A 14 -2.220 7.061 0.839 1.00 0.35 H new ATOM 0 HZ2 TRP A 14 2.688 6.986 -0.036 1.00 0.40 H new ATOM 0 HZ3 TRP A 14 -0.773 8.913 1.576 1.00 0.45 H new ATOM 0 HH2 TRP A 14 1.648 8.874 1.140 1.00 0.47 H new ATOM 212 N PHE A 15 -5.005 3.186 1.848 1.00 0.32 N ATOM 213 CA PHE A 15 -6.448 3.114 1.998 1.00 0.38 C ATOM 214 C PHE A 15 -7.042 4.507 1.847 1.00 0.41 C ATOM 215 O PHE A 15 -6.652 5.440 2.556 1.00 0.57 O ATOM 216 CB PHE A 15 -6.819 2.513 3.360 1.00 0.46 C ATOM 217 CG PHE A 15 -8.298 2.469 3.635 1.00 0.55 C ATOM 218 CD1 PHE A 15 -9.082 1.447 3.126 1.00 0.65 C ATOM 219 CD2 PHE A 15 -8.906 3.450 4.400 1.00 0.62 C ATOM 220 CE1 PHE A 15 -10.442 1.405 3.376 1.00 0.75 C ATOM 221 CE2 PHE A 15 -10.262 3.413 4.652 1.00 0.70 C ATOM 222 CZ PHE A 15 -11.031 2.388 4.146 1.00 0.75 C ATOM 0 H PHE A 15 -4.487 3.174 2.727 1.00 0.32 H new ATOM 0 HA PHE A 15 -6.857 2.466 1.223 1.00 0.38 H new ATOM 0 HB2 PHE A 15 -6.420 1.500 3.418 1.00 0.46 H new ATOM 0 HB3 PHE A 15 -6.332 3.093 4.145 1.00 0.46 H new ATOM 0 HD1 PHE A 15 -8.626 0.673 2.526 1.00 0.65 H new ATOM 0 HD2 PHE A 15 -8.311 4.255 4.805 1.00 0.62 H new ATOM 0 HE1 PHE A 15 -11.042 0.604 2.969 1.00 0.75 H new ATOM 0 HE2 PHE A 15 -10.721 4.189 5.247 1.00 0.70 H new ATOM 0 HZ PHE A 15 -12.091 2.354 4.351 1.00 0.75 H new ATOM 232 N GLY A 16 -7.962 4.653 0.911 1.00 0.50 N ATOM 233 CA GLY A 16 -8.580 5.940 0.687 1.00 0.60 C ATOM 234 C GLY A 16 -8.322 6.474 -0.703 1.00 0.65 C ATOM 235 O GLY A 16 -9.095 7.283 -1.215 1.00 1.07 O ATOM 0 H GLY A 16 -8.292 3.904 0.302 1.00 0.50 H new ATOM 0 HA2 GLY A 16 -9.655 5.855 0.846 1.00 0.60 H new ATOM 0 HA3 GLY A 16 -8.204 6.652 1.422 1.00 0.60 H new ATOM 239 N THR A 17 -7.235 6.029 -1.318 1.00 0.46 N ATOM 240 CA THR A 17 -6.913 6.440 -2.672 1.00 0.47 C ATOM 241 C THR A 17 -6.701 5.226 -3.566 1.00 0.50 C ATOM 242 O THR A 17 -6.383 4.136 -3.090 1.00 0.57 O ATOM 243 CB THR A 17 -5.661 7.357 -2.731 1.00 0.48 C ATOM 244 OG1 THR A 17 -5.368 7.700 -4.095 1.00 0.56 O ATOM 245 CG2 THR A 17 -4.439 6.695 -2.107 1.00 0.47 C ATOM 0 H THR A 17 -6.564 5.385 -0.899 1.00 0.46 H new ATOM 0 HA THR A 17 -7.764 7.017 -3.034 1.00 0.47 H new ATOM 0 HB THR A 17 -5.889 8.255 -2.158 1.00 0.48 H new ATOM 0 HG1 THR A 17 -4.578 8.280 -4.124 1.00 0.56 H new ATOM 0 HG21 THR A 17 -3.587 7.372 -2.170 1.00 0.47 H new ATOM 0 HG22 THR A 17 -4.644 6.466 -1.061 1.00 0.47 H new ATOM 0 HG23 THR A 17 -4.211 5.773 -2.643 1.00 0.47 H new ATOM 253 N LYS A 18 -6.911 5.422 -4.856 1.00 0.58 N ATOM 254 CA LYS A 18 -6.688 4.376 -5.841 1.00 0.69 C ATOM 255 C LYS A 18 -5.569 4.789 -6.788 1.00 0.64 C ATOM 256 O LYS A 18 -5.409 4.223 -7.868 1.00 0.71 O ATOM 257 CB LYS A 18 -7.975 4.095 -6.626 1.00 0.91 C ATOM 258 CG LYS A 18 -8.545 5.323 -7.318 1.00 1.70 C ATOM 259 CD LYS A 18 -9.803 5.002 -8.116 1.00 2.32 C ATOM 260 CE LYS A 18 -9.503 4.264 -9.419 1.00 3.29 C ATOM 261 NZ LYS A 18 -9.165 2.832 -9.206 1.00 3.98 N ATOM 0 H LYS A 18 -7.239 6.304 -5.249 1.00 0.58 H new ATOM 0 HA LYS A 18 -6.396 3.462 -5.324 1.00 0.69 H new ATOM 0 HB2 LYS A 18 -7.775 3.327 -7.373 1.00 0.91 H new ATOM 0 HB3 LYS A 18 -8.725 3.690 -5.946 1.00 0.91 H new ATOM 0 HG2 LYS A 18 -8.774 6.085 -6.573 1.00 1.70 H new ATOM 0 HG3 LYS A 18 -7.792 5.745 -7.984 1.00 1.70 H new ATOM 0 HD2 LYS A 18 -10.471 4.395 -7.505 1.00 2.32 H new ATOM 0 HD3 LYS A 18 -10.331 5.928 -8.341 1.00 2.32 H new ATOM 0 HE2 LYS A 18 -10.368 4.334 -10.078 1.00 3.29 H new ATOM 0 HE3 LYS A 18 -8.674 4.756 -9.927 1.00 3.29 H new ATOM 0 HZ1 LYS A 18 -9.648 2.251 -9.921 1.00 3.98 H new ATOM 0 HZ2 LYS A 18 -8.137 2.702 -9.291 1.00 3.98 H new ATOM 0 HZ3 LYS A 18 -9.473 2.540 -8.257 1.00 3.98 H new ATOM 275 N THR A 19 -4.806 5.796 -6.381 1.00 0.62 N ATOM 276 CA THR A 19 -3.698 6.281 -7.186 1.00 0.69 C ATOM 277 C THR A 19 -2.438 6.423 -6.339 1.00 0.60 C ATOM 278 O THR A 19 -2.462 7.044 -5.278 1.00 0.89 O ATOM 279 CB THR A 19 -4.043 7.637 -7.836 1.00 0.84 C ATOM 280 OG1 THR A 19 -5.237 7.501 -8.621 1.00 1.60 O ATOM 281 CG2 THR A 19 -2.901 8.131 -8.716 1.00 1.50 C ATOM 0 H THR A 19 -4.936 6.291 -5.499 1.00 0.62 H new ATOM 0 HA THR A 19 -3.515 5.550 -7.974 1.00 0.69 H new ATOM 0 HB THR A 19 -4.202 8.369 -7.044 1.00 0.84 H new ATOM 0 HG1 THR A 19 -5.458 8.362 -9.033 1.00 1.60 H new ATOM 0 HG21 THR A 19 -3.172 9.088 -9.161 1.00 1.50 H new ATOM 0 HG22 THR A 19 -2.002 8.254 -8.111 1.00 1.50 H new ATOM 0 HG23 THR A 19 -2.710 7.405 -9.506 1.00 1.50 H new ATOM 289 N CYS A 20 -1.346 5.831 -6.807 1.00 0.60 N ATOM 290 CA CYS A 20 -0.076 5.901 -6.099 1.00 0.62 C ATOM 291 C CYS A 20 0.536 7.288 -6.206 1.00 0.52 C ATOM 292 O CYS A 20 0.711 7.814 -7.307 1.00 0.65 O ATOM 293 CB CYS A 20 0.907 4.870 -6.652 1.00 0.87 C ATOM 294 SG CYS A 20 0.401 3.150 -6.369 1.00 0.91 S ATOM 0 H CYS A 20 -1.316 5.297 -7.675 1.00 0.60 H new ATOM 0 HA CYS A 20 -0.274 5.684 -5.049 1.00 0.62 H new ATOM 0 HB2 CYS A 20 1.025 5.033 -7.723 1.00 0.87 H new ATOM 0 HB3 CYS A 20 1.884 5.031 -6.195 1.00 0.87 H new ATOM 299 N PRO A 21 0.870 7.892 -5.063 1.00 0.45 N ATOM 300 CA PRO A 21 1.549 9.186 -5.021 1.00 0.56 C ATOM 301 C PRO A 21 2.972 9.074 -5.572 1.00 0.71 C ATOM 302 O PRO A 21 3.885 8.608 -4.882 1.00 0.82 O ATOM 303 CB PRO A 21 1.571 9.552 -3.529 1.00 0.62 C ATOM 304 CG PRO A 21 0.660 8.582 -2.848 1.00 0.51 C ATOM 305 CD PRO A 21 0.608 7.361 -3.717 1.00 0.49 C ATOM 0 HA PRO A 21 1.047 9.939 -5.629 1.00 0.56 H new ATOM 0 HB2 PRO A 21 2.582 9.485 -3.127 1.00 0.62 H new ATOM 0 HB3 PRO A 21 1.234 10.577 -3.375 1.00 0.62 H new ATOM 0 HG2 PRO A 21 1.031 8.334 -1.854 1.00 0.51 H new ATOM 0 HG3 PRO A 21 -0.335 9.009 -2.720 1.00 0.51 H new ATOM 0 HD2 PRO A 21 1.356 6.625 -3.422 1.00 0.49 H new ATOM 0 HD3 PRO A 21 -0.363 6.868 -3.661 1.00 0.49 H new ATOM 313 N SER A 22 3.161 9.502 -6.816 1.00 0.99 N ATOM 314 CA SER A 22 4.444 9.355 -7.502 1.00 1.26 C ATOM 315 C SER A 22 5.448 10.424 -7.065 1.00 1.32 C ATOM 316 O SER A 22 6.356 10.784 -7.817 1.00 1.83 O ATOM 317 CB SER A 22 4.231 9.416 -9.017 1.00 1.68 C ATOM 318 OG SER A 22 3.467 10.555 -9.377 1.00 2.07 O ATOM 0 H SER A 22 2.438 9.956 -7.374 1.00 0.99 H new ATOM 0 HA SER A 22 4.861 8.385 -7.231 1.00 1.26 H new ATOM 0 HB2 SER A 22 5.196 9.446 -9.523 1.00 1.68 H new ATOM 0 HB3 SER A 22 3.723 8.512 -9.353 1.00 1.68 H new ATOM 0 HG SER A 22 3.346 10.573 -10.349 1.00 2.07 H new ATOM 324 N ASN A 23 5.281 10.925 -5.852 1.00 1.04 N ATOM 325 CA ASN A 23 6.190 11.918 -5.296 1.00 1.20 C ATOM 326 C ASN A 23 7.315 11.243 -4.523 1.00 1.07 C ATOM 327 O ASN A 23 8.300 11.883 -4.155 1.00 1.27 O ATOM 328 CB ASN A 23 5.426 12.892 -4.391 1.00 1.39 C ATOM 329 CG ASN A 23 4.730 12.198 -3.239 1.00 1.32 C ATOM 330 OD1 ASN A 23 3.615 11.711 -3.388 1.00 1.83 O ATOM 331 ND2 ASN A 23 5.365 12.170 -2.080 1.00 1.61 N ATOM 0 H ASN A 23 4.519 10.659 -5.228 1.00 1.04 H new ATOM 0 HA ASN A 23 6.631 12.481 -6.119 1.00 1.20 H new ATOM 0 HB2 ASN A 23 6.120 13.635 -3.996 1.00 1.39 H new ATOM 0 HB3 ASN A 23 4.687 13.430 -4.985 1.00 1.39 H new ATOM 0 HD21 ASN A 23 4.928 11.732 -1.269 1.00 1.61 H new ATOM 0 HD22 ASN A 23 6.292 12.586 -1.996 1.00 1.61 H new ATOM 338 N ARG A 24 7.172 9.942 -4.285 1.00 0.95 N ATOM 339 CA ARG A 24 8.193 9.187 -3.568 1.00 1.02 C ATOM 340 C ARG A 24 9.041 8.361 -4.526 1.00 1.13 C ATOM 341 O ARG A 24 10.187 8.708 -4.803 1.00 1.71 O ATOM 342 CB ARG A 24 7.567 8.283 -2.505 1.00 1.06 C ATOM 343 CG ARG A 24 6.947 9.046 -1.352 1.00 1.42 C ATOM 344 CD ARG A 24 6.554 8.119 -0.214 1.00 1.41 C ATOM 345 NE ARG A 24 6.034 8.857 0.932 1.00 2.03 N ATOM 346 CZ ARG A 24 6.304 8.556 2.202 1.00 2.71 C ATOM 347 NH1 ARG A 24 7.111 7.541 2.501 1.00 3.19 N ATOM 348 NH2 ARG A 24 5.774 9.289 3.175 1.00 3.39 N ATOM 0 H ARG A 24 6.364 9.392 -4.576 1.00 0.95 H new ATOM 0 HA ARG A 24 8.840 9.908 -3.069 1.00 1.02 H new ATOM 0 HB2 ARG A 24 6.803 7.662 -2.972 1.00 1.06 H new ATOM 0 HB3 ARG A 24 8.331 7.610 -2.116 1.00 1.06 H new ATOM 0 HG2 ARG A 24 7.653 9.792 -0.987 1.00 1.42 H new ATOM 0 HG3 ARG A 24 6.067 9.585 -1.703 1.00 1.42 H new ATOM 0 HD2 ARG A 24 5.801 7.413 -0.564 1.00 1.41 H new ATOM 0 HD3 ARG A 24 7.421 7.534 0.094 1.00 1.41 H new ATOM 0 HE ARG A 24 5.425 9.654 0.750 1.00 2.03 H new ATOM 0 HH11 ARG A 24 7.529 6.985 1.755 1.00 3.19 H new ATOM 0 HH12 ARG A 24 7.311 7.319 3.476 1.00 3.19 H new ATOM 0 HH21 ARG A 24 5.166 10.075 2.947 1.00 3.39 H new ATOM 0 HH22 ARG A 24 5.976 9.065 4.150 1.00 3.39 H new ATOM 362 N GLY A 25 8.469 7.278 -5.037 1.00 0.93 N ATOM 363 CA GLY A 25 9.186 6.442 -5.985 1.00 1.10 C ATOM 364 C GLY A 25 8.515 5.101 -6.194 1.00 0.81 C ATOM 365 O GLY A 25 9.185 4.089 -6.397 1.00 0.78 O ATOM 0 H GLY A 25 7.525 6.963 -4.814 1.00 0.93 H new ATOM 0 HA2 GLY A 25 9.259 6.961 -6.940 1.00 1.10 H new ATOM 0 HA3 GLY A 25 10.204 6.284 -5.629 1.00 1.10 H new ATOM 369 N TYR A 26 7.192 5.090 -6.114 1.00 0.71 N ATOM 370 CA TYR A 26 6.426 3.868 -6.321 1.00 0.50 C ATOM 371 C TYR A 26 6.441 3.476 -7.790 1.00 0.49 C ATOM 372 O TYR A 26 6.086 4.277 -8.655 1.00 0.71 O ATOM 373 CB TYR A 26 4.988 4.049 -5.837 1.00 0.51 C ATOM 374 CG TYR A 26 4.892 4.448 -4.386 1.00 0.93 C ATOM 375 CD1 TYR A 26 5.370 3.615 -3.384 1.00 1.52 C ATOM 376 CD2 TYR A 26 4.313 5.654 -4.019 1.00 1.20 C ATOM 377 CE1 TYR A 26 5.275 3.976 -2.056 1.00 2.35 C ATOM 378 CE2 TYR A 26 4.215 6.022 -2.694 1.00 2.02 C ATOM 379 CZ TYR A 26 4.733 5.183 -1.714 1.00 2.61 C ATOM 380 OH TYR A 26 4.604 5.543 -0.395 1.00 3.45 O ATOM 0 H TYR A 26 6.626 5.913 -5.907 1.00 0.71 H new ATOM 0 HA TYR A 26 6.889 3.069 -5.742 1.00 0.50 H new ATOM 0 HB2 TYR A 26 4.499 4.808 -6.448 1.00 0.51 H new ATOM 0 HB3 TYR A 26 4.442 3.118 -5.987 1.00 0.51 H new ATOM 0 HD1 TYR A 26 5.823 2.671 -3.648 1.00 1.52 H new ATOM 0 HD2 TYR A 26 3.933 6.315 -4.784 1.00 1.20 H new ATOM 0 HE1 TYR A 26 5.629 3.305 -1.287 1.00 2.35 H new ATOM 0 HE2 TYR A 26 3.741 6.953 -2.420 1.00 2.02 H new ATOM 0 HH TYR A 26 5.457 5.405 0.067 1.00 3.45 H new ATOM 390 N THR A 27 6.851 2.248 -8.060 1.00 0.41 N ATOM 391 CA THR A 27 6.947 1.764 -9.424 1.00 0.53 C ATOM 392 C THR A 27 5.748 0.889 -9.775 1.00 0.45 C ATOM 393 O THR A 27 5.088 1.098 -10.794 1.00 0.67 O ATOM 394 CB THR A 27 8.250 0.965 -9.626 1.00 0.66 C ATOM 395 OG1 THR A 27 9.360 1.716 -9.116 1.00 1.18 O ATOM 396 CG2 THR A 27 8.477 0.664 -11.100 1.00 1.33 C ATOM 0 H THR A 27 7.123 1.568 -7.350 1.00 0.41 H new ATOM 0 HA THR A 27 6.955 2.630 -10.086 1.00 0.53 H new ATOM 0 HB THR A 27 8.163 0.022 -9.087 1.00 0.66 H new ATOM 0 HG1 THR A 27 10.187 1.206 -9.244 1.00 1.18 H new ATOM 0 HG21 THR A 27 9.402 0.100 -11.218 1.00 1.33 H new ATOM 0 HG22 THR A 27 7.643 0.077 -11.484 1.00 1.33 H new ATOM 0 HG23 THR A 27 8.549 1.599 -11.655 1.00 1.33 H new ATOM 404 N GLY A 28 5.452 -0.067 -8.908 1.00 0.29 N ATOM 405 CA GLY A 28 4.376 -0.993 -9.173 1.00 0.31 C ATOM 406 C GLY A 28 3.217 -0.806 -8.218 1.00 0.29 C ATOM 407 O GLY A 28 3.388 -0.284 -7.114 1.00 0.35 O ATOM 0 H GLY A 28 5.940 -0.217 -8.025 1.00 0.29 H new ATOM 0 HA2 GLY A 28 4.027 -0.859 -10.197 1.00 0.31 H new ATOM 0 HA3 GLY A 28 4.749 -2.014 -9.094 1.00 0.31 H new ATOM 411 N SER A 29 2.039 -1.241 -8.635 1.00 0.31 N ATOM 412 CA SER A 29 0.843 -1.065 -7.836 1.00 0.34 C ATOM 413 C SER A 29 -0.036 -2.308 -7.892 1.00 0.37 C ATOM 414 O SER A 29 -0.241 -2.889 -8.958 1.00 0.52 O ATOM 415 CB SER A 29 0.063 0.143 -8.344 1.00 0.43 C ATOM 416 OG SER A 29 0.911 1.268 -8.495 1.00 0.96 O ATOM 0 H SER A 29 1.888 -1.719 -9.524 1.00 0.31 H new ATOM 0 HA SER A 29 1.139 -0.902 -6.800 1.00 0.34 H new ATOM 0 HB2 SER A 29 -0.403 -0.096 -9.300 1.00 0.43 H new ATOM 0 HB3 SER A 29 -0.741 0.380 -7.648 1.00 0.43 H new ATOM 0 HG SER A 29 0.466 2.064 -8.135 1.00 0.96 H new ATOM 422 N CYS A 30 -0.548 -2.708 -6.744 1.00 0.34 N ATOM 423 CA CYS A 30 -1.434 -3.859 -6.657 1.00 0.40 C ATOM 424 C CYS A 30 -2.688 -3.483 -5.883 1.00 0.37 C ATOM 425 O CYS A 30 -2.609 -2.850 -4.834 1.00 0.43 O ATOM 426 CB CYS A 30 -0.710 -5.032 -5.990 1.00 0.55 C ATOM 427 SG CYS A 30 0.779 -5.573 -6.895 1.00 1.01 S ATOM 0 H CYS A 30 -0.365 -2.251 -5.851 1.00 0.34 H new ATOM 0 HA CYS A 30 -1.726 -4.168 -7.661 1.00 0.40 H new ATOM 0 HB2 CYS A 30 -0.427 -4.746 -4.977 1.00 0.55 H new ATOM 0 HB3 CYS A 30 -1.399 -5.872 -5.903 1.00 0.55 H new ATOM 432 N GLY A 31 -3.841 -3.848 -6.423 1.00 0.39 N ATOM 433 CA GLY A 31 -5.104 -3.468 -5.822 1.00 0.40 C ATOM 434 C GLY A 31 -5.311 -4.072 -4.448 1.00 0.40 C ATOM 435 O GLY A 31 -4.873 -5.192 -4.178 1.00 0.49 O ATOM 0 H GLY A 31 -3.925 -4.405 -7.273 1.00 0.39 H new ATOM 0 HA2 GLY A 31 -5.152 -2.382 -5.746 1.00 0.40 H new ATOM 0 HA3 GLY A 31 -5.919 -3.778 -6.476 1.00 0.40 H new ATOM 439 N TYR A 32 -5.972 -3.323 -3.578 1.00 0.38 N ATOM 440 CA TYR A 32 -6.277 -3.788 -2.240 1.00 0.42 C ATOM 441 C TYR A 32 -7.717 -3.417 -1.905 1.00 0.42 C ATOM 442 O TYR A 32 -8.324 -2.598 -2.598 1.00 0.41 O ATOM 443 CB TYR A 32 -5.313 -3.155 -1.234 1.00 0.47 C ATOM 444 CG TYR A 32 -4.828 -4.106 -0.162 1.00 0.63 C ATOM 445 CD1 TYR A 32 -5.651 -4.486 0.891 1.00 0.97 C ATOM 446 CD2 TYR A 32 -3.540 -4.618 -0.207 1.00 1.00 C ATOM 447 CE1 TYR A 32 -5.200 -5.353 1.868 1.00 1.30 C ATOM 448 CE2 TYR A 32 -3.085 -5.484 0.763 1.00 1.29 C ATOM 449 CZ TYR A 32 -3.916 -5.850 1.798 1.00 1.34 C ATOM 450 OH TYR A 32 -3.461 -6.717 2.765 1.00 1.75 O ATOM 0 H TYR A 32 -6.309 -2.382 -3.781 1.00 0.38 H new ATOM 0 HA TYR A 32 -6.162 -4.871 -2.189 1.00 0.42 H new ATOM 0 HB2 TYR A 32 -4.451 -2.760 -1.772 1.00 0.47 H new ATOM 0 HB3 TYR A 32 -5.806 -2.308 -0.757 1.00 0.47 H new ATOM 0 HD1 TYR A 32 -6.657 -4.098 0.947 1.00 0.97 H new ATOM 0 HD2 TYR A 32 -2.883 -4.333 -1.016 1.00 1.00 H new ATOM 0 HE1 TYR A 32 -5.850 -5.640 2.682 1.00 1.30 H new ATOM 0 HE2 TYR A 32 -2.079 -5.875 0.712 1.00 1.29 H new ATOM 0 HH TYR A 32 -2.536 -6.973 2.566 1.00 1.75 H new ATOM 460 N PHE A 33 -8.257 -4.015 -0.854 1.00 0.48 N ATOM 461 CA PHE A 33 -9.643 -3.791 -0.463 1.00 0.54 C ATOM 462 C PHE A 33 -9.882 -2.321 -0.143 1.00 0.56 C ATOM 463 O PHE A 33 -9.536 -1.855 0.941 1.00 1.24 O ATOM 464 CB PHE A 33 -9.988 -4.660 0.749 1.00 0.64 C ATOM 465 CG PHE A 33 -9.647 -6.107 0.555 1.00 1.00 C ATOM 466 CD1 PHE A 33 -10.346 -6.880 -0.356 1.00 1.18 C ATOM 467 CD2 PHE A 33 -8.623 -6.691 1.281 1.00 1.38 C ATOM 468 CE1 PHE A 33 -10.032 -8.212 -0.539 1.00 1.63 C ATOM 469 CE2 PHE A 33 -8.304 -8.024 1.103 1.00 1.86 C ATOM 470 CZ PHE A 33 -9.009 -8.786 0.191 1.00 1.96 C ATOM 0 H PHE A 33 -7.752 -4.665 -0.251 1.00 0.48 H new ATOM 0 HA PHE A 33 -10.289 -4.068 -1.296 1.00 0.54 H new ATOM 0 HB2 PHE A 33 -9.456 -4.282 1.622 1.00 0.64 H new ATOM 0 HB3 PHE A 33 -11.053 -4.570 0.961 1.00 0.64 H new ATOM 0 HD1 PHE A 33 -11.146 -6.436 -0.930 1.00 1.18 H new ATOM 0 HD2 PHE A 33 -8.068 -6.099 1.994 1.00 1.38 H new ATOM 0 HE1 PHE A 33 -10.586 -8.805 -1.252 1.00 1.63 H new ATOM 0 HE2 PHE A 33 -7.504 -8.470 1.676 1.00 1.86 H new ATOM 0 HZ PHE A 33 -8.761 -9.828 0.049 1.00 1.96 H new ATOM 480 N LEU A 34 -10.446 -1.602 -1.114 1.00 0.56 N ATOM 481 CA LEU A 34 -10.739 -0.174 -0.987 1.00 0.53 C ATOM 482 C LEU A 34 -9.456 0.637 -0.804 1.00 0.43 C ATOM 483 O LEU A 34 -9.445 1.674 -0.135 1.00 0.49 O ATOM 484 CB LEU A 34 -11.718 0.090 0.166 1.00 0.63 C ATOM 485 CG LEU A 34 -13.083 -0.586 0.026 1.00 0.92 C ATOM 486 CD1 LEU A 34 -13.989 -0.194 1.180 1.00 1.75 C ATOM 487 CD2 LEU A 34 -13.726 -0.231 -1.306 1.00 1.57 C ATOM 0 H LEU A 34 -10.714 -1.996 -2.016 1.00 0.56 H new ATOM 0 HA LEU A 34 -11.214 0.149 -1.913 1.00 0.53 H new ATOM 0 HB2 LEU A 34 -11.258 -0.244 1.096 1.00 0.63 H new ATOM 0 HB3 LEU A 34 -11.870 1.166 0.254 1.00 0.63 H new ATOM 0 HG LEU A 34 -12.936 -1.666 0.054 1.00 0.92 H new ATOM 0 HD11 LEU A 34 -14.956 -0.683 1.066 1.00 1.75 H new ATOM 0 HD12 LEU A 34 -13.535 -0.504 2.121 1.00 1.75 H new ATOM 0 HD13 LEU A 34 -14.127 0.887 1.183 1.00 1.75 H new ATOM 0 HD21 LEU A 34 -14.696 -0.723 -1.384 1.00 1.57 H new ATOM 0 HD22 LEU A 34 -13.860 0.849 -1.369 1.00 1.57 H new ATOM 0 HD23 LEU A 34 -13.083 -0.565 -2.121 1.00 1.57 H new ATOM 499 N GLY A 35 -8.381 0.160 -1.411 1.00 0.34 N ATOM 500 CA GLY A 35 -7.114 0.854 -1.332 1.00 0.34 C ATOM 501 C GLY A 35 -6.144 0.366 -2.380 1.00 0.28 C ATOM 502 O GLY A 35 -6.458 -0.548 -3.142 1.00 0.33 O ATOM 0 H GLY A 35 -8.364 -0.700 -1.960 1.00 0.34 H new ATOM 0 HA2 GLY A 35 -7.277 1.924 -1.457 1.00 0.34 H new ATOM 0 HA3 GLY A 35 -6.682 0.711 -0.342 1.00 0.34 H new ATOM 506 N ILE A 36 -4.965 0.956 -2.425 1.00 0.24 N ATOM 507 CA ILE A 36 -3.969 0.545 -3.397 1.00 0.23 C ATOM 508 C ILE A 36 -2.629 0.265 -2.720 1.00 0.22 C ATOM 509 O ILE A 36 -2.157 1.042 -1.892 1.00 0.26 O ATOM 510 CB ILE A 36 -3.816 1.597 -4.520 1.00 0.27 C ATOM 511 CG1 ILE A 36 -2.829 1.110 -5.585 1.00 0.29 C ATOM 512 CG2 ILE A 36 -3.383 2.944 -3.955 1.00 0.31 C ATOM 513 CD1 ILE A 36 -2.743 2.024 -6.785 1.00 0.37 C ATOM 0 H ILE A 36 -4.675 1.714 -1.807 1.00 0.24 H new ATOM 0 HA ILE A 36 -4.313 -0.381 -3.856 1.00 0.23 H new ATOM 0 HB ILE A 36 -4.790 1.731 -4.991 1.00 0.27 H new ATOM 0 HG12 ILE A 36 -1.840 1.016 -5.137 1.00 0.29 H new ATOM 0 HG13 ILE A 36 -3.125 0.115 -5.916 1.00 0.29 H new ATOM 0 HG21 ILE A 36 -3.283 3.664 -4.767 1.00 0.31 H new ATOM 0 HG22 ILE A 36 -4.131 3.298 -3.246 1.00 0.31 H new ATOM 0 HG23 ILE A 36 -2.425 2.835 -3.448 1.00 0.31 H new ATOM 0 HD11 ILE A 36 -2.026 1.620 -7.500 1.00 0.37 H new ATOM 0 HD12 ILE A 36 -3.723 2.099 -7.257 1.00 0.37 H new ATOM 0 HD13 ILE A 36 -2.418 3.014 -6.466 1.00 0.37 H new ATOM 525 N CYS A 37 -2.046 -0.874 -3.048 1.00 0.24 N ATOM 526 CA CYS A 37 -0.752 -1.258 -2.515 1.00 0.27 C ATOM 527 C CYS A 37 0.343 -0.787 -3.463 1.00 0.24 C ATOM 528 O CYS A 37 0.529 -1.353 -4.542 1.00 0.33 O ATOM 529 CB CYS A 37 -0.688 -2.779 -2.331 1.00 0.37 C ATOM 530 SG CYS A 37 0.832 -3.383 -1.526 1.00 1.11 S ATOM 0 H CYS A 37 -2.454 -1.555 -3.688 1.00 0.24 H new ATOM 0 HA CYS A 37 -0.605 -0.790 -1.542 1.00 0.27 H new ATOM 0 HB2 CYS A 37 -1.547 -3.097 -1.740 1.00 0.37 H new ATOM 0 HB3 CYS A 37 -0.780 -3.254 -3.308 1.00 0.37 H new ATOM 535 N CYS A 38 1.041 0.265 -3.071 1.00 0.23 N ATOM 536 CA CYS A 38 2.066 0.859 -3.914 1.00 0.25 C ATOM 537 C CYS A 38 3.455 0.439 -3.456 1.00 0.20 C ATOM 538 O CYS A 38 3.827 0.660 -2.304 1.00 0.21 O ATOM 539 CB CYS A 38 1.949 2.380 -3.881 1.00 0.35 C ATOM 540 SG CYS A 38 0.304 3.002 -4.352 1.00 1.14 S ATOM 0 H CYS A 38 0.916 0.727 -2.170 1.00 0.23 H new ATOM 0 HA CYS A 38 1.918 0.506 -4.934 1.00 0.25 H new ATOM 0 HB2 CYS A 38 2.186 2.731 -2.877 1.00 0.35 H new ATOM 0 HB3 CYS A 38 2.694 2.807 -4.552 1.00 0.35 H new ATOM 545 N TYR A 39 4.220 -0.156 -4.359 1.00 0.21 N ATOM 546 CA TYR A 39 5.546 -0.648 -4.019 1.00 0.21 C ATOM 547 C TYR A 39 6.596 -0.132 -5.000 1.00 0.25 C ATOM 548 O TYR A 39 6.270 0.252 -6.125 1.00 0.29 O ATOM 549 CB TYR A 39 5.562 -2.180 -3.983 1.00 0.24 C ATOM 550 CG TYR A 39 5.140 -2.858 -5.270 1.00 0.28 C ATOM 551 CD1 TYR A 39 6.048 -3.054 -6.300 1.00 0.36 C ATOM 552 CD2 TYR A 39 3.826 -3.277 -5.466 1.00 0.33 C ATOM 553 CE1 TYR A 39 5.662 -3.649 -7.483 1.00 0.45 C ATOM 554 CE2 TYR A 39 3.435 -3.869 -6.649 1.00 0.41 C ATOM 555 CZ TYR A 39 4.370 -4.153 -7.606 1.00 0.46 C ATOM 556 OH TYR A 39 3.967 -4.637 -8.839 1.00 0.57 O ATOM 0 H TYR A 39 3.946 -0.309 -5.330 1.00 0.21 H new ATOM 0 HA TYR A 39 5.794 -0.272 -3.027 1.00 0.21 H new ATOM 0 HB2 TYR A 39 6.569 -2.511 -3.729 1.00 0.24 H new ATOM 0 HB3 TYR A 39 4.904 -2.516 -3.181 1.00 0.24 H new ATOM 0 HD1 TYR A 39 7.072 -2.736 -6.174 1.00 0.36 H new ATOM 0 HD2 TYR A 39 3.101 -3.136 -4.678 1.00 0.33 H new ATOM 0 HE1 TYR A 39 6.356 -3.723 -8.307 1.00 0.45 H new ATOM 0 HE2 TYR A 39 2.395 -4.107 -6.819 1.00 0.41 H new ATOM 0 HH TYR A 39 3.043 -4.958 -8.778 1.00 0.57 H new ATOM 566 N PRO A 40 7.874 -0.111 -4.590 1.00 0.28 N ATOM 567 CA PRO A 40 8.313 -0.507 -3.246 1.00 0.27 C ATOM 568 C PRO A 40 8.063 0.587 -2.212 1.00 0.31 C ATOM 569 O PRO A 40 7.855 1.750 -2.566 1.00 0.48 O ATOM 570 CB PRO A 40 9.825 -0.738 -3.409 1.00 0.45 C ATOM 571 CG PRO A 40 10.116 -0.567 -4.865 1.00 0.46 C ATOM 572 CD PRO A 40 9.010 0.283 -5.420 1.00 0.36 C ATOM 0 HA PRO A 40 7.770 -1.381 -2.887 1.00 0.27 H new ATOM 0 HB2 PRO A 40 10.395 -0.026 -2.812 1.00 0.45 H new ATOM 0 HB3 PRO A 40 10.106 -1.735 -3.070 1.00 0.45 H new ATOM 0 HG2 PRO A 40 11.085 -0.090 -5.014 1.00 0.46 H new ATOM 0 HG3 PRO A 40 10.155 -1.532 -5.370 1.00 0.46 H new ATOM 0 HD2 PRO A 40 9.230 1.347 -5.331 1.00 0.36 H new ATOM 0 HD3 PRO A 40 8.832 0.081 -6.476 1.00 0.36 H new ATOM 580 N VAL A 41 8.058 0.200 -0.938 1.00 0.32 N ATOM 581 CA VAL A 41 7.906 1.162 0.155 1.00 0.50 C ATOM 582 C VAL A 41 9.066 2.153 0.180 1.00 0.62 C ATOM 583 O VAL A 41 10.142 1.847 0.697 1.00 0.74 O ATOM 584 CB VAL A 41 7.839 0.479 1.540 1.00 0.68 C ATOM 585 CG1 VAL A 41 7.494 1.493 2.624 1.00 1.31 C ATOM 586 CG2 VAL A 41 6.845 -0.660 1.542 1.00 1.13 C ATOM 0 H VAL A 41 8.157 -0.769 -0.636 1.00 0.32 H new ATOM 0 HA VAL A 41 6.965 1.678 -0.035 1.00 0.50 H new ATOM 0 HB VAL A 41 8.824 0.064 1.755 1.00 0.68 H new ATOM 0 HG11 VAL A 41 7.452 0.992 3.591 1.00 1.31 H new ATOM 0 HG12 VAL A 41 8.258 2.270 2.651 1.00 1.31 H new ATOM 0 HG13 VAL A 41 6.525 1.943 2.406 1.00 1.31 H new ATOM 0 HG21 VAL A 41 6.821 -1.120 2.530 1.00 1.13 H new ATOM 0 HG22 VAL A 41 5.854 -0.279 1.295 1.00 1.13 H new ATOM 0 HG23 VAL A 41 7.142 -1.404 0.803 1.00 1.13 H new