USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=13 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 Single : A 2 THR OG1 : rot 23:sc= 0.597 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 46:sc= 0.881 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.273 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -42:sc= 0.352 USER MOD Single : A 23 ASN : amide:sc= 0.363 K(o=0.36,f=-6!) USER MOD Single : A 26 TYR OH : rot 60:sc= 0.203 USER MOD Single : A 27 THR OG1 : rot -151:sc= -1.49! USER MOD Single : A 29 SER OG : rot 180:sc= 0 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 1.319 1.240 7.080 1.00 1.13 N ATOM 11 CA THR A 2 0.458 0.291 6.399 1.00 0.62 C ATOM 12 C THR A 2 1.234 -0.406 5.280 1.00 0.47 C ATOM 13 O THR A 2 1.616 0.222 4.295 1.00 0.51 O ATOM 14 CB THR A 2 -0.783 0.992 5.818 1.00 0.67 C ATOM 15 OG1 THR A 2 -1.116 2.143 6.614 1.00 1.13 O ATOM 16 CG2 THR A 2 -1.965 0.041 5.798 1.00 1.00 C ATOM 0 HA THR A 2 0.124 -0.451 7.125 1.00 0.62 H new ATOM 0 HB THR A 2 -0.556 1.305 4.799 1.00 0.67 H new ATOM 0 HG1 THR A 2 -0.323 2.441 7.106 1.00 1.13 H new ATOM 0 HG21 THR A 2 -2.835 0.551 5.385 1.00 1.00 H new ATOM 0 HG22 THR A 2 -1.725 -0.825 5.181 1.00 1.00 H new ATOM 0 HG23 THR A 2 -2.185 -0.287 6.814 1.00 1.00 H new ATOM 24 N THR A 3 1.467 -1.698 5.436 1.00 0.58 N ATOM 25 CA THR A 3 2.349 -2.427 4.535 1.00 0.55 C ATOM 26 C THR A 3 1.669 -3.675 3.971 1.00 0.43 C ATOM 27 O THR A 3 0.889 -4.333 4.659 1.00 0.53 O ATOM 28 CB THR A 3 3.630 -2.841 5.286 1.00 0.70 C ATOM 29 OG1 THR A 3 4.198 -1.699 5.941 1.00 1.12 O ATOM 30 CG2 THR A 3 4.659 -3.445 4.342 1.00 0.98 C ATOM 0 H THR A 3 1.058 -2.266 6.178 1.00 0.58 H new ATOM 0 HA THR A 3 2.597 -1.768 3.703 1.00 0.55 H new ATOM 0 HB THR A 3 3.357 -3.597 6.022 1.00 0.70 H new ATOM 0 HG1 THR A 3 5.011 -1.966 6.419 1.00 1.12 H new ATOM 0 HG21 THR A 3 5.549 -3.725 4.905 1.00 0.98 H new ATOM 0 HG22 THR A 3 4.239 -4.330 3.864 1.00 0.98 H new ATOM 0 HG23 THR A 3 4.927 -2.713 3.580 1.00 0.98 H new ATOM 38 N CYS A 4 1.963 -3.992 2.716 1.00 0.39 N ATOM 39 CA CYS A 4 1.484 -5.223 2.105 1.00 0.45 C ATOM 40 C CYS A 4 2.602 -5.835 1.273 1.00 0.38 C ATOM 41 O CYS A 4 3.597 -5.170 0.980 1.00 0.51 O ATOM 42 CB CYS A 4 0.258 -4.959 1.220 1.00 0.73 C ATOM 43 SG CYS A 4 0.656 -4.489 -0.500 1.00 1.01 S ATOM 0 H CYS A 4 2.533 -3.411 2.101 1.00 0.39 H new ATOM 0 HA CYS A 4 1.187 -5.914 2.894 1.00 0.45 H new ATOM 0 HB2 CYS A 4 -0.363 -5.854 1.205 1.00 0.73 H new ATOM 0 HB3 CYS A 4 -0.337 -4.166 1.672 1.00 0.73 H new ATOM 48 N TYR A 5 2.462 -7.100 0.911 1.00 0.47 N ATOM 49 CA TYR A 5 3.449 -7.753 0.069 1.00 0.50 C ATOM 50 C TYR A 5 2.825 -8.192 -1.245 1.00 0.61 C ATOM 51 O TYR A 5 1.920 -9.027 -1.268 1.00 0.85 O ATOM 52 CB TYR A 5 4.061 -8.966 0.774 1.00 0.58 C ATOM 53 CG TYR A 5 4.898 -8.629 1.987 1.00 0.56 C ATOM 54 CD1 TYR A 5 6.253 -8.350 1.864 1.00 0.59 C ATOM 55 CD2 TYR A 5 4.337 -8.605 3.258 1.00 0.63 C ATOM 56 CE1 TYR A 5 7.026 -8.059 2.973 1.00 0.66 C ATOM 57 CE2 TYR A 5 5.101 -8.311 4.369 1.00 0.69 C ATOM 58 CZ TYR A 5 6.443 -8.041 4.223 1.00 0.70 C ATOM 59 OH TYR A 5 7.206 -7.756 5.333 1.00 0.81 O ATOM 0 H TYR A 5 1.678 -7.692 1.186 1.00 0.47 H new ATOM 0 HA TYR A 5 4.239 -7.030 -0.132 1.00 0.50 H new ATOM 0 HB2 TYR A 5 3.258 -9.638 1.077 1.00 0.58 H new ATOM 0 HB3 TYR A 5 4.680 -9.511 0.061 1.00 0.58 H new ATOM 0 HD1 TYR A 5 6.711 -8.361 0.886 1.00 0.59 H new ATOM 0 HD2 TYR A 5 3.285 -8.820 3.378 1.00 0.63 H new ATOM 0 HE1 TYR A 5 8.079 -7.847 2.861 1.00 0.66 H new ATOM 0 HE2 TYR A 5 4.648 -8.293 5.349 1.00 0.69 H new ATOM 0 HH TYR A 5 6.642 -7.783 6.134 1.00 0.81 H new ATOM 69 N CYS A 6 3.296 -7.612 -2.334 1.00 0.51 N ATOM 70 CA CYS A 6 2.887 -8.038 -3.661 1.00 0.62 C ATOM 71 C CYS A 6 3.878 -9.067 -4.177 1.00 0.70 C ATOM 72 O CYS A 6 4.993 -8.724 -4.572 1.00 0.69 O ATOM 73 CB CYS A 6 2.805 -6.845 -4.612 1.00 0.61 C ATOM 74 SG CYS A 6 1.499 -5.646 -4.182 1.00 1.20 S ATOM 0 H CYS A 6 3.965 -6.842 -2.326 1.00 0.51 H new ATOM 0 HA CYS A 6 1.894 -8.485 -3.606 1.00 0.62 H new ATOM 0 HB2 CYS A 6 3.767 -6.332 -4.620 1.00 0.61 H new ATOM 0 HB3 CYS A 6 2.630 -7.211 -5.624 1.00 0.61 H new ATOM 79 N GLY A 7 3.477 -10.331 -4.143 1.00 0.85 N ATOM 80 CA GLY A 7 4.399 -11.408 -4.425 1.00 0.97 C ATOM 81 C GLY A 7 5.390 -11.562 -3.292 1.00 0.93 C ATOM 82 O GLY A 7 5.112 -12.240 -2.300 1.00 1.01 O ATOM 0 H GLY A 7 2.526 -10.628 -3.924 1.00 0.85 H new ATOM 0 HA2 GLY A 7 3.849 -12.339 -4.565 1.00 0.97 H new ATOM 0 HA3 GLY A 7 4.929 -11.207 -5.356 1.00 0.97 H new ATOM 86 N LYS A 8 6.532 -10.913 -3.430 1.00 0.91 N ATOM 87 CA LYS A 8 7.511 -10.851 -2.359 1.00 0.94 C ATOM 88 C LYS A 8 8.004 -9.420 -2.177 1.00 0.79 C ATOM 89 O LYS A 8 8.902 -9.155 -1.378 1.00 0.86 O ATOM 90 CB LYS A 8 8.692 -11.778 -2.645 1.00 1.16 C ATOM 91 CG LYS A 8 9.461 -11.426 -3.907 1.00 1.65 C ATOM 92 CD LYS A 8 10.757 -12.212 -4.002 1.00 2.18 C ATOM 93 CE LYS A 8 11.705 -11.858 -2.865 1.00 3.07 C ATOM 94 NZ LYS A 8 12.973 -12.628 -2.943 1.00 3.65 N ATOM 0 H LYS A 8 6.806 -10.418 -4.279 1.00 0.91 H new ATOM 0 HA LYS A 8 7.029 -11.182 -1.439 1.00 0.94 H new ATOM 0 HB2 LYS A 8 9.375 -11.752 -1.796 1.00 1.16 H new ATOM 0 HB3 LYS A 8 8.326 -12.801 -2.728 1.00 1.16 H new ATOM 0 HG2 LYS A 8 8.843 -11.632 -4.781 1.00 1.65 H new ATOM 0 HG3 LYS A 8 9.680 -10.358 -3.916 1.00 1.65 H new ATOM 0 HD2 LYS A 8 10.539 -13.280 -3.977 1.00 2.18 H new ATOM 0 HD3 LYS A 8 11.240 -12.007 -4.958 1.00 2.18 H new ATOM 0 HE2 LYS A 8 11.925 -10.791 -2.895 1.00 3.07 H new ATOM 0 HE3 LYS A 8 11.218 -12.056 -1.910 1.00 3.07 H new ATOM 0 HZ1 LYS A 8 13.592 -12.359 -2.152 1.00 3.65 H new ATOM 0 HZ2 LYS A 8 12.765 -13.646 -2.889 1.00 3.65 H new ATOM 0 HZ3 LYS A 8 13.451 -12.419 -3.843 1.00 3.65 H new ATOM 108 N THR A 9 7.405 -8.505 -2.918 1.00 0.66 N ATOM 109 CA THR A 9 7.790 -7.108 -2.867 1.00 0.55 C ATOM 110 C THR A 9 7.027 -6.390 -1.761 1.00 0.42 C ATOM 111 O THR A 9 5.801 -6.489 -1.678 1.00 0.42 O ATOM 112 CB THR A 9 7.522 -6.410 -4.214 1.00 0.55 C ATOM 113 OG1 THR A 9 8.122 -7.163 -5.278 1.00 0.72 O ATOM 114 CG2 THR A 9 8.078 -4.992 -4.216 1.00 0.50 C ATOM 0 H THR A 9 6.644 -8.708 -3.567 1.00 0.66 H new ATOM 0 HA THR A 9 8.859 -7.064 -2.658 1.00 0.55 H new ATOM 0 HB THR A 9 6.443 -6.357 -4.362 1.00 0.55 H new ATOM 0 HG1 THR A 9 7.948 -6.717 -6.133 1.00 0.72 H new ATOM 0 HG21 THR A 9 7.875 -4.523 -5.179 1.00 0.50 H new ATOM 0 HG22 THR A 9 7.603 -4.414 -3.423 1.00 0.50 H new ATOM 0 HG23 THR A 9 9.154 -5.023 -4.048 1.00 0.50 H new ATOM 122 N ILE A 10 7.755 -5.681 -0.913 1.00 0.39 N ATOM 123 CA ILE A 10 7.148 -4.955 0.191 1.00 0.32 C ATOM 124 C ILE A 10 6.666 -3.578 -0.266 1.00 0.24 C ATOM 125 O ILE A 10 7.457 -2.725 -0.681 1.00 0.31 O ATOM 126 CB ILE A 10 8.122 -4.823 1.388 1.00 0.46 C ATOM 127 CG1 ILE A 10 7.533 -3.907 2.466 1.00 0.64 C ATOM 128 CG2 ILE A 10 9.488 -4.324 0.934 1.00 0.56 C ATOM 129 CD1 ILE A 10 8.398 -3.782 3.701 1.00 1.06 C ATOM 0 H ILE A 10 8.770 -5.593 -0.969 1.00 0.39 H new ATOM 0 HA ILE A 10 6.285 -5.529 0.528 1.00 0.32 H new ATOM 0 HB ILE A 10 8.260 -5.814 1.821 1.00 0.46 H new ATOM 0 HG12 ILE A 10 7.377 -2.915 2.041 1.00 0.64 H new ATOM 0 HG13 ILE A 10 6.554 -4.287 2.757 1.00 0.64 H new ATOM 0 HG21 ILE A 10 10.150 -4.241 1.796 1.00 0.56 H new ATOM 0 HG22 ILE A 10 9.912 -5.027 0.217 1.00 0.56 H new ATOM 0 HG23 ILE A 10 9.380 -3.346 0.464 1.00 0.56 H new ATOM 0 HD11 ILE A 10 7.915 -3.118 4.418 1.00 1.06 H new ATOM 0 HD12 ILE A 10 8.533 -4.765 4.151 1.00 1.06 H new ATOM 0 HD13 ILE A 10 9.370 -3.372 3.425 1.00 1.06 H new ATOM 141 N GLY A 11 5.358 -3.382 -0.206 1.00 0.22 N ATOM 142 CA GLY A 11 4.771 -2.130 -0.624 1.00 0.32 C ATOM 143 C GLY A 11 3.965 -1.484 0.481 1.00 0.28 C ATOM 144 O GLY A 11 3.764 -2.080 1.540 1.00 0.36 O ATOM 0 H GLY A 11 4.689 -4.075 0.128 1.00 0.22 H new ATOM 0 HA2 GLY A 11 5.560 -1.449 -0.943 1.00 0.32 H new ATOM 0 HA3 GLY A 11 4.129 -2.301 -1.488 1.00 0.32 H new ATOM 148 N ILE A 12 3.497 -0.275 0.237 1.00 0.25 N ATOM 149 CA ILE A 12 2.745 0.466 1.232 1.00 0.25 C ATOM 150 C ILE A 12 1.285 0.593 0.788 1.00 0.22 C ATOM 151 O ILE A 12 0.988 1.014 -0.334 1.00 0.22 O ATOM 152 CB ILE A 12 3.407 1.848 1.501 1.00 0.30 C ATOM 153 CG1 ILE A 12 2.723 2.616 2.651 1.00 0.33 C ATOM 154 CG2 ILE A 12 3.447 2.691 0.237 1.00 0.30 C ATOM 155 CD1 ILE A 12 1.440 3.330 2.276 1.00 0.29 C ATOM 0 H ILE A 12 3.625 0.217 -0.647 1.00 0.25 H new ATOM 0 HA ILE A 12 2.756 -0.076 2.178 1.00 0.25 H new ATOM 0 HB ILE A 12 4.431 1.648 1.816 1.00 0.30 H new ATOM 0 HG12 ILE A 12 2.508 1.915 3.457 1.00 0.33 H new ATOM 0 HG13 ILE A 12 3.426 3.349 3.046 1.00 0.33 H new ATOM 0 HG21 ILE A 12 3.915 3.651 0.455 1.00 0.30 H new ATOM 0 HG22 ILE A 12 4.024 2.172 -0.529 1.00 0.30 H new ATOM 0 HG23 ILE A 12 2.431 2.856 -0.123 1.00 0.30 H new ATOM 0 HD11 ILE A 12 1.038 3.839 3.152 1.00 0.29 H new ATOM 0 HD12 ILE A 12 1.646 4.061 1.494 1.00 0.29 H new ATOM 0 HD13 ILE A 12 0.713 2.604 1.912 1.00 0.29 H new ATOM 167 N TYR A 13 0.378 0.195 1.668 1.00 0.24 N ATOM 168 CA TYR A 13 -1.044 0.176 1.353 1.00 0.23 C ATOM 169 C TYR A 13 -1.682 1.534 1.624 1.00 0.21 C ATOM 170 O TYR A 13 -1.834 1.949 2.775 1.00 0.26 O ATOM 171 CB TYR A 13 -1.741 -0.939 2.148 1.00 0.28 C ATOM 172 CG TYR A 13 -3.260 -0.891 2.127 1.00 0.32 C ATOM 173 CD1 TYR A 13 -3.966 -0.679 0.945 1.00 0.53 C ATOM 174 CD2 TYR A 13 -3.985 -1.053 3.300 1.00 0.49 C ATOM 175 CE1 TYR A 13 -5.350 -0.631 0.943 1.00 0.65 C ATOM 176 CE2 TYR A 13 -5.361 -1.004 3.303 1.00 0.61 C ATOM 177 CZ TYR A 13 -6.041 -0.793 2.127 1.00 0.64 C ATOM 178 OH TYR A 13 -7.416 -0.738 2.144 1.00 0.80 O ATOM 0 H TYR A 13 0.603 -0.121 2.611 1.00 0.24 H new ATOM 0 HA TYR A 13 -1.166 -0.032 0.290 1.00 0.23 H new ATOM 0 HB2 TYR A 13 -1.418 -1.902 1.753 1.00 0.28 H new ATOM 0 HB3 TYR A 13 -1.405 -0.890 3.184 1.00 0.28 H new ATOM 0 HD1 TYR A 13 -3.427 -0.550 0.018 1.00 0.53 H new ATOM 0 HD2 TYR A 13 -3.459 -1.221 4.228 1.00 0.49 H new ATOM 0 HE1 TYR A 13 -5.886 -0.468 0.020 1.00 0.65 H new ATOM 0 HE2 TYR A 13 -5.905 -1.131 4.227 1.00 0.61 H new ATOM 0 HH TYR A 13 -7.774 -1.277 1.408 1.00 0.80 H new ATOM 188 N TRP A 14 -2.041 2.220 0.550 1.00 0.20 N ATOM 189 CA TRP A 14 -2.707 3.508 0.638 1.00 0.20 C ATOM 190 C TRP A 14 -4.218 3.319 0.679 1.00 0.21 C ATOM 191 O TRP A 14 -4.816 2.800 -0.266 1.00 0.27 O ATOM 192 CB TRP A 14 -2.334 4.392 -0.555 1.00 0.23 C ATOM 193 CG TRP A 14 -0.929 4.914 -0.518 1.00 0.23 C ATOM 194 CD1 TRP A 14 0.179 4.339 -1.070 1.00 0.28 C ATOM 195 CD2 TRP A 14 -0.488 6.134 0.092 1.00 0.28 C ATOM 196 NE1 TRP A 14 1.284 5.123 -0.827 1.00 0.31 N ATOM 197 CE2 TRP A 14 0.897 6.229 -0.120 1.00 0.31 C ATOM 198 CE3 TRP A 14 -1.134 7.157 0.797 1.00 0.35 C ATOM 199 CZ2 TRP A 14 1.651 7.303 0.349 1.00 0.40 C ATOM 200 CZ3 TRP A 14 -0.386 8.222 1.260 1.00 0.45 C ATOM 201 CH2 TRP A 14 0.995 8.288 1.032 1.00 0.47 C ATOM 0 H TRP A 14 -1.879 1.900 -0.405 1.00 0.20 H new ATOM 0 HA TRP A 14 -2.380 3.997 1.556 1.00 0.20 H new ATOM 0 HB2 TRP A 14 -2.474 3.821 -1.473 1.00 0.23 H new ATOM 0 HB3 TRP A 14 -3.022 5.236 -0.597 1.00 0.23 H new ATOM 0 HD1 TRP A 14 0.187 3.407 -1.616 1.00 0.28 H new ATOM 0 HE1 TRP A 14 2.237 4.914 -1.125 1.00 0.31 H new ATOM 0 HE3 TRP A 14 -2.198 7.114 0.976 1.00 0.35 H new ATOM 0 HZ2 TRP A 14 2.716 7.355 0.179 1.00 0.40 H new ATOM 0 HZ3 TRP A 14 -0.873 9.016 1.806 1.00 0.45 H new ATOM 0 HH2 TRP A 14 1.552 9.135 1.404 1.00 0.47 H new ATOM 212 N PHE A 15 -4.824 3.726 1.776 1.00 0.32 N ATOM 213 CA PHE A 15 -6.267 3.692 1.905 1.00 0.38 C ATOM 214 C PHE A 15 -6.806 5.116 1.962 1.00 0.41 C ATOM 215 O PHE A 15 -6.515 5.864 2.899 1.00 0.57 O ATOM 216 CB PHE A 15 -6.679 2.904 3.157 1.00 0.46 C ATOM 217 CG PHE A 15 -8.169 2.815 3.360 1.00 0.55 C ATOM 218 CD1 PHE A 15 -8.936 1.941 2.605 1.00 0.65 C ATOM 219 CD2 PHE A 15 -8.799 3.607 4.308 1.00 0.62 C ATOM 220 CE1 PHE A 15 -10.303 1.859 2.791 1.00 0.75 C ATOM 221 CE2 PHE A 15 -10.165 3.529 4.498 1.00 0.70 C ATOM 222 CZ PHE A 15 -10.918 2.654 3.738 1.00 0.75 C ATOM 0 H PHE A 15 -4.336 4.086 2.596 1.00 0.32 H new ATOM 0 HA PHE A 15 -6.691 3.187 1.038 1.00 0.38 H new ATOM 0 HB2 PHE A 15 -6.271 1.896 3.090 1.00 0.46 H new ATOM 0 HB3 PHE A 15 -6.230 3.372 4.033 1.00 0.46 H new ATOM 0 HD1 PHE A 15 -8.460 1.317 1.863 1.00 0.65 H new ATOM 0 HD2 PHE A 15 -8.215 4.292 4.904 1.00 0.62 H new ATOM 0 HE1 PHE A 15 -10.889 1.174 2.197 1.00 0.75 H new ATOM 0 HE2 PHE A 15 -10.644 4.151 5.240 1.00 0.70 H new ATOM 0 HZ PHE A 15 -11.986 2.592 3.885 1.00 0.75 H new ATOM 232 N GLY A 16 -7.561 5.493 0.945 1.00 0.50 N ATOM 233 CA GLY A 16 -8.082 6.839 0.867 1.00 0.60 C ATOM 234 C GLY A 16 -7.782 7.486 -0.468 1.00 0.65 C ATOM 235 O GLY A 16 -8.300 8.559 -0.779 1.00 1.07 O ATOM 0 H GLY A 16 -7.824 4.887 0.168 1.00 0.50 H new ATOM 0 HA2 GLY A 16 -9.160 6.820 1.027 1.00 0.60 H new ATOM 0 HA3 GLY A 16 -7.651 7.441 1.667 1.00 0.60 H new ATOM 239 N THR A 17 -6.946 6.828 -1.260 1.00 0.46 N ATOM 240 CA THR A 17 -6.600 7.318 -2.584 1.00 0.47 C ATOM 241 C THR A 17 -6.695 6.196 -3.612 1.00 0.50 C ATOM 242 O THR A 17 -6.691 5.014 -3.259 1.00 0.57 O ATOM 243 CB THR A 17 -5.180 7.936 -2.618 1.00 0.48 C ATOM 244 OG1 THR A 17 -4.839 8.316 -3.958 1.00 0.56 O ATOM 245 CG2 THR A 17 -4.131 6.967 -2.086 1.00 0.47 C ATOM 0 H THR A 17 -6.494 5.950 -1.005 1.00 0.46 H new ATOM 0 HA THR A 17 -7.316 8.101 -2.833 1.00 0.47 H new ATOM 0 HB THR A 17 -5.191 8.816 -1.974 1.00 0.48 H new ATOM 0 HG1 THR A 17 -3.940 8.707 -3.969 1.00 0.56 H new ATOM 0 HG21 THR A 17 -3.148 7.437 -2.126 1.00 0.47 H new ATOM 0 HG22 THR A 17 -4.367 6.706 -1.054 1.00 0.47 H new ATOM 0 HG23 THR A 17 -4.127 6.064 -2.697 1.00 0.47 H new ATOM 253 N LYS A 18 -6.802 6.575 -4.875 1.00 0.58 N ATOM 254 CA LYS A 18 -6.880 5.623 -5.967 1.00 0.69 C ATOM 255 C LYS A 18 -5.663 5.792 -6.879 1.00 0.64 C ATOM 256 O LYS A 18 -5.586 5.204 -7.958 1.00 0.71 O ATOM 257 CB LYS A 18 -8.175 5.853 -6.752 1.00 0.91 C ATOM 258 CG LYS A 18 -8.578 4.697 -7.654 1.00 1.70 C ATOM 259 CD LYS A 18 -9.045 3.496 -6.849 1.00 2.32 C ATOM 260 CE LYS A 18 -9.509 2.373 -7.758 1.00 3.29 C ATOM 261 NZ LYS A 18 -10.062 1.225 -6.995 1.00 3.98 N ATOM 0 H LYS A 18 -6.837 7.551 -5.170 1.00 0.58 H new ATOM 0 HA LYS A 18 -6.884 4.607 -5.573 1.00 0.69 H new ATOM 0 HB2 LYS A 18 -8.983 6.046 -6.047 1.00 0.91 H new ATOM 0 HB3 LYS A 18 -8.062 6.750 -7.361 1.00 0.91 H new ATOM 0 HG2 LYS A 18 -9.375 5.019 -8.324 1.00 1.70 H new ATOM 0 HG3 LYS A 18 -7.732 4.410 -8.279 1.00 1.70 H new ATOM 0 HD2 LYS A 18 -8.232 3.142 -6.215 1.00 2.32 H new ATOM 0 HD3 LYS A 18 -9.859 3.792 -6.188 1.00 2.32 H new ATOM 0 HE2 LYS A 18 -10.268 2.752 -8.442 1.00 3.29 H new ATOM 0 HE3 LYS A 18 -8.672 2.032 -8.368 1.00 3.29 H new ATOM 0 HZ1 LYS A 18 -10.366 0.482 -7.657 1.00 3.98 H new ATOM 0 HZ2 LYS A 18 -9.331 0.845 -6.361 1.00 3.98 H new ATOM 0 HZ3 LYS A 18 -10.877 1.542 -6.433 1.00 3.98 H new ATOM 275 N THR A 19 -4.712 6.604 -6.434 1.00 0.62 N ATOM 276 CA THR A 19 -3.530 6.902 -7.228 1.00 0.69 C ATOM 277 C THR A 19 -2.262 6.826 -6.384 1.00 0.60 C ATOM 278 O THR A 19 -2.210 7.373 -5.281 1.00 0.89 O ATOM 279 CB THR A 19 -3.636 8.310 -7.851 1.00 0.84 C ATOM 280 OG1 THR A 19 -4.831 8.409 -8.636 1.00 1.60 O ATOM 281 CG2 THR A 19 -2.426 8.623 -8.717 1.00 1.50 C ATOM 0 H THR A 19 -4.738 7.068 -5.526 1.00 0.62 H new ATOM 0 HA THR A 19 -3.473 6.154 -8.019 1.00 0.69 H new ATOM 0 HB THR A 19 -3.671 9.036 -7.038 1.00 0.84 H new ATOM 0 HG1 THR A 19 -4.892 9.306 -9.027 1.00 1.60 H new ATOM 0 HG21 THR A 19 -2.531 9.622 -9.141 1.00 1.50 H new ATOM 0 HG22 THR A 19 -1.522 8.580 -8.109 1.00 1.50 H new ATOM 0 HG23 THR A 19 -2.356 7.892 -9.522 1.00 1.50 H new ATOM 289 N CYS A 20 -1.248 6.141 -6.905 1.00 0.60 N ATOM 290 CA CYS A 20 0.050 6.087 -6.246 1.00 0.62 C ATOM 291 C CYS A 20 0.716 7.456 -6.277 1.00 0.52 C ATOM 292 O CYS A 20 0.940 8.018 -7.350 1.00 0.65 O ATOM 293 CB CYS A 20 0.963 5.056 -6.919 1.00 0.87 C ATOM 294 SG CYS A 20 0.420 3.328 -6.725 1.00 0.91 S ATOM 0 H CYS A 20 -1.301 5.618 -7.779 1.00 0.60 H new ATOM 0 HA CYS A 20 -0.111 5.788 -5.210 1.00 0.62 H new ATOM 0 HB2 CYS A 20 1.028 5.286 -7.982 1.00 0.87 H new ATOM 0 HB3 CYS A 20 1.968 5.156 -6.509 1.00 0.87 H new ATOM 299 N PRO A 21 1.018 8.016 -5.096 1.00 0.45 N ATOM 300 CA PRO A 21 1.684 9.319 -4.978 1.00 0.56 C ATOM 301 C PRO A 21 3.008 9.356 -5.742 1.00 0.71 C ATOM 302 O PRO A 21 3.954 8.633 -5.412 1.00 0.82 O ATOM 303 CB PRO A 21 1.922 9.464 -3.471 1.00 0.62 C ATOM 304 CG PRO A 21 0.925 8.564 -2.827 1.00 0.51 C ATOM 305 CD PRO A 21 0.723 7.422 -3.780 1.00 0.49 C ATOM 0 HA PRO A 21 1.088 10.127 -5.402 1.00 0.56 H new ATOM 0 HB2 PRO A 21 2.940 9.178 -3.204 1.00 0.62 H new ATOM 0 HB3 PRO A 21 1.786 10.496 -3.149 1.00 0.62 H new ATOM 0 HG2 PRO A 21 1.286 8.208 -1.862 1.00 0.51 H new ATOM 0 HG3 PRO A 21 -0.012 9.089 -2.642 1.00 0.51 H new ATOM 0 HD2 PRO A 21 1.391 6.590 -3.556 1.00 0.49 H new ATOM 0 HD3 PRO A 21 -0.295 7.035 -3.733 1.00 0.49 H new ATOM 313 N SER A 22 3.074 10.210 -6.759 1.00 0.99 N ATOM 314 CA SER A 22 4.230 10.258 -7.649 1.00 1.26 C ATOM 315 C SER A 22 5.336 11.142 -7.075 1.00 1.32 C ATOM 316 O SER A 22 6.278 11.521 -7.767 1.00 1.83 O ATOM 317 CB SER A 22 3.810 10.744 -9.043 1.00 1.68 C ATOM 318 OG SER A 22 4.837 10.536 -10.005 1.00 2.07 O ATOM 0 H SER A 22 2.339 10.879 -6.988 1.00 0.99 H new ATOM 0 HA SER A 22 4.630 9.248 -7.739 1.00 1.26 H new ATOM 0 HB2 SER A 22 2.908 10.218 -9.355 1.00 1.68 H new ATOM 0 HB3 SER A 22 3.562 11.805 -8.999 1.00 1.68 H new ATOM 0 HG SER A 22 5.704 10.773 -9.614 1.00 2.07 H new ATOM 324 N ASN A 23 5.225 11.453 -5.799 1.00 1.04 N ATOM 325 CA ASN A 23 6.282 12.162 -5.092 1.00 1.20 C ATOM 326 C ASN A 23 7.141 11.161 -4.341 1.00 1.07 C ATOM 327 O ASN A 23 8.121 11.517 -3.692 1.00 1.27 O ATOM 328 CB ASN A 23 5.712 13.200 -4.116 1.00 1.39 C ATOM 329 CG ASN A 23 4.814 12.590 -3.052 1.00 1.32 C ATOM 330 OD1 ASN A 23 4.068 11.647 -3.313 1.00 1.83 O ATOM 331 ND2 ASN A 23 4.893 13.108 -1.838 1.00 1.61 N ATOM 0 H ASN A 23 4.412 11.227 -5.226 1.00 1.04 H new ATOM 0 HA ASN A 23 6.886 12.696 -5.825 1.00 1.20 H new ATOM 0 HB2 ASN A 23 6.536 13.724 -3.631 1.00 1.39 H new ATOM 0 HB3 ASN A 23 5.147 13.945 -4.676 1.00 1.39 H new ATOM 0 HD21 ASN A 23 4.324 12.726 -1.082 1.00 1.61 H new ATOM 0 HD22 ASN A 23 5.523 13.890 -1.657 1.00 1.61 H new ATOM 338 N ARG A 24 6.757 9.897 -4.434 1.00 0.95 N ATOM 339 CA ARG A 24 7.480 8.834 -3.764 1.00 1.02 C ATOM 340 C ARG A 24 8.397 8.115 -4.744 1.00 1.13 C ATOM 341 O ARG A 24 9.615 8.102 -4.575 1.00 1.71 O ATOM 342 CB ARG A 24 6.503 7.841 -3.144 1.00 1.06 C ATOM 343 CG ARG A 24 5.504 8.480 -2.191 1.00 1.42 C ATOM 344 CD ARG A 24 6.184 9.050 -0.962 1.00 1.41 C ATOM 345 NE ARG A 24 5.227 9.623 -0.022 1.00 2.03 N ATOM 346 CZ ARG A 24 5.034 9.162 1.209 1.00 2.71 C ATOM 347 NH1 ARG A 24 5.635 8.050 1.608 1.00 3.19 N ATOM 348 NH2 ARG A 24 4.210 9.797 2.033 1.00 3.39 N ATOM 0 H ARG A 24 5.947 9.585 -4.969 1.00 0.95 H new ATOM 0 HA ARG A 24 8.087 9.275 -2.974 1.00 1.02 H new ATOM 0 HB2 ARG A 24 5.959 7.335 -3.941 1.00 1.06 H new ATOM 0 HB3 ARG A 24 7.066 7.077 -2.608 1.00 1.06 H new ATOM 0 HG2 ARG A 24 4.964 9.273 -2.708 1.00 1.42 H new ATOM 0 HG3 ARG A 24 4.766 7.738 -1.887 1.00 1.42 H new ATOM 0 HD2 ARG A 24 6.753 8.264 -0.466 1.00 1.41 H new ATOM 0 HD3 ARG A 24 6.897 9.817 -1.265 1.00 1.41 H new ATOM 0 HE ARG A 24 4.674 10.424 -0.327 1.00 2.03 H new ATOM 0 HH11 ARG A 24 6.249 7.544 0.969 1.00 3.19 H new ATOM 0 HH12 ARG A 24 5.484 7.700 2.554 1.00 3.19 H new ATOM 0 HH21 ARG A 24 3.725 10.639 1.721 1.00 3.39 H new ATOM 0 HH22 ARG A 24 4.061 9.444 2.978 1.00 3.39 H new ATOM 362 N GLY A 25 7.801 7.541 -5.786 1.00 0.93 N ATOM 363 CA GLY A 25 8.576 6.844 -6.796 1.00 1.10 C ATOM 364 C GLY A 25 8.235 5.371 -6.876 1.00 0.81 C ATOM 365 O GLY A 25 9.120 4.532 -7.036 1.00 0.78 O ATOM 0 H GLY A 25 6.794 7.547 -5.948 1.00 0.93 H new ATOM 0 HA2 GLY A 25 8.401 7.307 -7.767 1.00 1.10 H new ATOM 0 HA3 GLY A 25 9.638 6.956 -6.576 1.00 1.10 H new ATOM 369 N TYR A 26 6.952 5.053 -6.771 1.00 0.71 N ATOM 370 CA TYR A 26 6.498 3.668 -6.813 1.00 0.50 C ATOM 371 C TYR A 26 6.664 3.088 -8.212 1.00 0.49 C ATOM 372 O TYR A 26 6.516 3.801 -9.203 1.00 0.71 O ATOM 373 CB TYR A 26 5.035 3.579 -6.388 1.00 0.51 C ATOM 374 CG TYR A 26 4.782 4.115 -5.002 1.00 0.93 C ATOM 375 CD1 TYR A 26 5.356 3.519 -3.887 1.00 1.52 C ATOM 376 CD2 TYR A 26 3.965 5.214 -4.812 1.00 1.20 C ATOM 377 CE1 TYR A 26 5.116 4.011 -2.620 1.00 2.35 C ATOM 378 CE2 TYR A 26 3.722 5.712 -3.550 1.00 2.02 C ATOM 379 CZ TYR A 26 4.335 5.097 -2.446 1.00 2.61 C ATOM 380 OH TYR A 26 4.052 5.597 -1.199 1.00 3.45 O ATOM 0 H TYR A 26 6.204 5.737 -6.656 1.00 0.71 H new ATOM 0 HA TYR A 26 7.108 3.089 -6.120 1.00 0.50 H new ATOM 0 HB2 TYR A 26 4.423 4.131 -7.101 1.00 0.51 H new ATOM 0 HB3 TYR A 26 4.714 2.538 -6.432 1.00 0.51 H new ATOM 0 HD1 TYR A 26 5.998 2.660 -4.013 1.00 1.52 H new ATOM 0 HD2 TYR A 26 3.509 5.691 -5.667 1.00 1.20 H new ATOM 0 HE1 TYR A 26 5.556 3.524 -1.763 1.00 2.35 H new ATOM 0 HE2 TYR A 26 3.070 6.562 -3.412 1.00 2.02 H new ATOM 0 HH TYR A 26 4.886 5.853 -0.752 1.00 3.45 H new ATOM 390 N THR A 27 6.964 1.800 -8.289 1.00 0.41 N ATOM 391 CA THR A 27 7.216 1.156 -9.567 1.00 0.53 C ATOM 392 C THR A 27 6.054 0.250 -9.963 1.00 0.45 C ATOM 393 O THR A 27 5.949 -0.179 -11.115 1.00 0.67 O ATOM 394 CB THR A 27 8.530 0.347 -9.534 1.00 0.66 C ATOM 395 OG1 THR A 27 8.505 -0.597 -8.456 1.00 1.18 O ATOM 396 CG2 THR A 27 9.726 1.273 -9.366 1.00 1.33 C ATOM 0 H THR A 27 7.039 1.181 -7.481 1.00 0.41 H new ATOM 0 HA THR A 27 7.314 1.943 -10.315 1.00 0.53 H new ATOM 0 HB THR A 27 8.623 -0.186 -10.480 1.00 0.66 H new ATOM 0 HG1 THR A 27 9.419 -0.763 -8.145 1.00 1.18 H new ATOM 0 HG21 THR A 27 10.643 0.683 -9.345 1.00 1.33 H new ATOM 0 HG22 THR A 27 9.764 1.973 -10.200 1.00 1.33 H new ATOM 0 HG23 THR A 27 9.629 1.826 -8.432 1.00 1.33 H new ATOM 404 N GLY A 28 5.183 -0.042 -9.004 1.00 0.29 N ATOM 405 CA GLY A 28 4.005 -0.838 -9.286 1.00 0.31 C ATOM 406 C GLY A 28 2.938 -0.657 -8.225 1.00 0.29 C ATOM 407 O GLY A 28 3.194 -0.043 -7.187 1.00 0.35 O ATOM 0 H GLY A 28 5.273 0.260 -8.034 1.00 0.29 H new ATOM 0 HA2 GLY A 28 3.601 -0.558 -10.259 1.00 0.31 H new ATOM 0 HA3 GLY A 28 4.283 -1.890 -9.347 1.00 0.31 H new ATOM 411 N SER A 29 1.750 -1.185 -8.473 1.00 0.31 N ATOM 412 CA SER A 29 0.660 -1.066 -7.518 1.00 0.34 C ATOM 413 C SER A 29 -0.226 -2.307 -7.528 1.00 0.37 C ATOM 414 O SER A 29 -0.360 -2.987 -8.547 1.00 0.52 O ATOM 415 CB SER A 29 -0.174 0.180 -7.822 1.00 0.43 C ATOM 416 OG SER A 29 -0.649 0.172 -9.159 1.00 0.96 O ATOM 0 H SER A 29 1.517 -1.698 -9.323 1.00 0.31 H new ATOM 0 HA SER A 29 1.095 -0.972 -6.523 1.00 0.34 H new ATOM 0 HB2 SER A 29 -1.018 0.231 -7.135 1.00 0.43 H new ATOM 0 HB3 SER A 29 0.428 1.073 -7.654 1.00 0.43 H new ATOM 0 HG SER A 29 -1.180 0.980 -9.322 1.00 0.96 H new ATOM 422 N CYS A 30 -0.814 -2.600 -6.380 1.00 0.34 N ATOM 423 CA CYS A 30 -1.751 -3.701 -6.249 1.00 0.40 C ATOM 424 C CYS A 30 -3.081 -3.187 -5.711 1.00 0.37 C ATOM 425 O CYS A 30 -3.139 -2.630 -4.611 1.00 0.43 O ATOM 426 CB CYS A 30 -1.186 -4.777 -5.315 1.00 0.55 C ATOM 427 SG CYS A 30 0.389 -5.508 -5.878 1.00 1.01 S ATOM 0 H CYS A 30 -0.655 -2.082 -5.516 1.00 0.34 H new ATOM 0 HA CYS A 30 -1.910 -4.145 -7.232 1.00 0.40 H new ATOM 0 HB2 CYS A 30 -1.039 -4.342 -4.326 1.00 0.55 H new ATOM 0 HB3 CYS A 30 -1.924 -5.572 -5.207 1.00 0.55 H new ATOM 432 N GLY A 31 -4.138 -3.345 -6.500 1.00 0.39 N ATOM 433 CA GLY A 31 -5.462 -2.950 -6.061 1.00 0.40 C ATOM 434 C GLY A 31 -5.915 -3.764 -4.868 1.00 0.40 C ATOM 435 O GLY A 31 -6.167 -4.964 -4.987 1.00 0.49 O ATOM 0 H GLY A 31 -4.100 -3.741 -7.439 1.00 0.39 H new ATOM 0 HA2 GLY A 31 -5.460 -1.891 -5.801 1.00 0.40 H new ATOM 0 HA3 GLY A 31 -6.171 -3.076 -6.879 1.00 0.40 H new ATOM 439 N TYR A 32 -6.012 -3.118 -3.720 1.00 0.38 N ATOM 440 CA TYR A 32 -6.317 -3.809 -2.479 1.00 0.42 C ATOM 441 C TYR A 32 -7.755 -3.519 -2.058 1.00 0.42 C ATOM 442 O TYR A 32 -8.456 -2.770 -2.737 1.00 0.41 O ATOM 443 CB TYR A 32 -5.335 -3.370 -1.386 1.00 0.47 C ATOM 444 CG TYR A 32 -4.876 -4.497 -0.489 1.00 0.63 C ATOM 445 CD1 TYR A 32 -3.796 -5.294 -0.850 1.00 1.00 C ATOM 446 CD2 TYR A 32 -5.519 -4.768 0.712 1.00 0.97 C ATOM 447 CE1 TYR A 32 -3.374 -6.330 -0.039 1.00 1.29 C ATOM 448 CE2 TYR A 32 -5.100 -5.799 1.527 1.00 1.30 C ATOM 449 CZ TYR A 32 -4.028 -6.577 1.147 1.00 1.34 C ATOM 450 OH TYR A 32 -3.618 -7.612 1.953 1.00 1.75 O ATOM 0 H TYR A 32 -5.883 -2.111 -3.621 1.00 0.38 H new ATOM 0 HA TYR A 32 -6.213 -4.883 -2.631 1.00 0.42 H new ATOM 0 HB2 TYR A 32 -4.463 -2.914 -1.856 1.00 0.47 H new ATOM 0 HB3 TYR A 32 -5.807 -2.601 -0.775 1.00 0.47 H new ATOM 0 HD1 TYR A 32 -3.279 -5.101 -1.778 1.00 1.00 H new ATOM 0 HD2 TYR A 32 -6.361 -4.162 1.013 1.00 0.97 H new ATOM 0 HE1 TYR A 32 -2.535 -6.943 -0.334 1.00 1.29 H new ATOM 0 HE2 TYR A 32 -5.610 -5.996 2.459 1.00 1.30 H new ATOM 0 HH TYR A 32 -4.185 -7.649 2.752 1.00 1.75 H new ATOM 460 N PHE A 33 -8.188 -4.118 -0.952 1.00 0.48 N ATOM 461 CA PHE A 33 -9.539 -3.916 -0.433 1.00 0.54 C ATOM 462 C PHE A 33 -9.864 -2.435 -0.280 1.00 0.56 C ATOM 463 O PHE A 33 -9.403 -1.786 0.661 1.00 1.24 O ATOM 464 CB PHE A 33 -9.703 -4.614 0.919 1.00 0.64 C ATOM 465 CG PHE A 33 -9.618 -6.110 0.845 1.00 1.00 C ATOM 466 CD1 PHE A 33 -10.665 -6.851 0.325 1.00 1.18 C ATOM 467 CD2 PHE A 33 -8.489 -6.774 1.294 1.00 1.38 C ATOM 468 CE1 PHE A 33 -10.591 -8.228 0.255 1.00 1.63 C ATOM 469 CE2 PHE A 33 -8.408 -8.151 1.227 1.00 1.86 C ATOM 470 CZ PHE A 33 -9.461 -8.879 0.712 1.00 1.96 C ATOM 0 H PHE A 33 -7.618 -4.753 -0.393 1.00 0.48 H new ATOM 0 HA PHE A 33 -10.232 -4.349 -1.154 1.00 0.54 H new ATOM 0 HB2 PHE A 33 -8.934 -4.249 1.601 1.00 0.64 H new ATOM 0 HB3 PHE A 33 -10.666 -4.335 1.346 1.00 0.64 H new ATOM 0 HD1 PHE A 33 -11.551 -6.346 -0.030 1.00 1.18 H new ATOM 0 HD2 PHE A 33 -7.663 -6.209 1.701 1.00 1.38 H new ATOM 0 HE1 PHE A 33 -11.414 -8.795 -0.156 1.00 1.63 H new ATOM 0 HE2 PHE A 33 -7.521 -8.658 1.577 1.00 1.86 H new ATOM 0 HZ PHE A 33 -9.402 -9.956 0.666 1.00 1.96 H new ATOM 480 N LEU A 34 -10.641 -1.912 -1.230 1.00 0.56 N ATOM 481 CA LEU A 34 -11.088 -0.518 -1.211 1.00 0.53 C ATOM 482 C LEU A 34 -9.908 0.452 -1.159 1.00 0.43 C ATOM 483 O LEU A 34 -10.048 1.587 -0.696 1.00 0.49 O ATOM 484 CB LEU A 34 -12.035 -0.252 -0.029 1.00 0.63 C ATOM 485 CG LEU A 34 -13.441 -0.856 -0.149 1.00 0.92 C ATOM 486 CD1 LEU A 34 -13.411 -2.367 0.019 1.00 1.75 C ATOM 487 CD2 LEU A 34 -14.376 -0.225 0.870 1.00 1.57 C ATOM 0 H LEU A 34 -10.978 -2.442 -2.034 1.00 0.56 H new ATOM 0 HA LEU A 34 -11.631 -0.348 -2.141 1.00 0.53 H new ATOM 0 HB2 LEU A 34 -11.570 -0.639 0.878 1.00 0.63 H new ATOM 0 HB3 LEU A 34 -12.133 0.826 0.098 1.00 0.63 H new ATOM 0 HG LEU A 34 -13.815 -0.640 -1.150 1.00 0.92 H new ATOM 0 HD11 LEU A 34 -14.422 -2.763 -0.071 1.00 1.75 H new ATOM 0 HD12 LEU A 34 -12.779 -2.806 -0.753 1.00 1.75 H new ATOM 0 HD13 LEU A 34 -13.010 -2.616 1.002 1.00 1.75 H new ATOM 0 HD21 LEU A 34 -15.369 -0.663 0.773 1.00 1.57 H new ATOM 0 HD22 LEU A 34 -13.996 -0.408 1.875 1.00 1.57 H new ATOM 0 HD23 LEU A 34 -14.435 0.849 0.694 1.00 1.57 H new ATOM 499 N GLY A 35 -8.757 0.011 -1.648 1.00 0.34 N ATOM 500 CA GLY A 35 -7.569 0.836 -1.590 1.00 0.34 C ATOM 501 C GLY A 35 -6.530 0.416 -2.603 1.00 0.28 C ATOM 502 O GLY A 35 -6.781 -0.453 -3.438 1.00 0.33 O ATOM 0 H GLY A 35 -8.626 -0.902 -2.083 1.00 0.34 H new ATOM 0 HA2 GLY A 35 -7.843 1.877 -1.764 1.00 0.34 H new ATOM 0 HA3 GLY A 35 -7.140 0.782 -0.589 1.00 0.34 H new ATOM 506 N ILE A 36 -5.359 1.019 -2.529 1.00 0.24 N ATOM 507 CA ILE A 36 -4.295 0.717 -3.465 1.00 0.23 C ATOM 508 C ILE A 36 -2.963 0.574 -2.736 1.00 0.22 C ATOM 509 O ILE A 36 -2.529 1.473 -2.020 1.00 0.26 O ATOM 510 CB ILE A 36 -4.191 1.797 -4.569 1.00 0.27 C ATOM 511 CG1 ILE A 36 -3.036 1.489 -5.525 1.00 0.29 C ATOM 512 CG2 ILE A 36 -4.041 3.190 -3.964 1.00 0.31 C ATOM 513 CD1 ILE A 36 -2.876 2.514 -6.626 1.00 0.37 C ATOM 0 H ILE A 36 -5.121 1.722 -1.829 1.00 0.24 H new ATOM 0 HA ILE A 36 -4.536 -0.232 -3.945 1.00 0.23 H new ATOM 0 HB ILE A 36 -5.118 1.781 -5.142 1.00 0.27 H new ATOM 0 HG12 ILE A 36 -2.109 1.431 -4.955 1.00 0.29 H new ATOM 0 HG13 ILE A 36 -3.197 0.508 -5.973 1.00 0.29 H new ATOM 0 HG21 ILE A 36 -3.970 3.928 -4.763 1.00 0.31 H new ATOM 0 HG22 ILE A 36 -4.908 3.411 -3.341 1.00 0.31 H new ATOM 0 HG23 ILE A 36 -3.138 3.227 -3.355 1.00 0.31 H new ATOM 0 HD11 ILE A 36 -2.039 2.233 -7.266 1.00 0.37 H new ATOM 0 HD12 ILE A 36 -3.789 2.556 -7.220 1.00 0.37 H new ATOM 0 HD13 ILE A 36 -2.684 3.493 -6.187 1.00 0.37 H new ATOM 525 N CYS A 37 -2.329 -0.571 -2.893 1.00 0.24 N ATOM 526 CA CYS A 37 -1.041 -0.805 -2.262 1.00 0.27 C ATOM 527 C CYS A 37 0.072 -0.592 -3.278 1.00 0.24 C ATOM 528 O CYS A 37 0.233 -1.374 -4.209 1.00 0.33 O ATOM 529 CB CYS A 37 -0.974 -2.216 -1.677 1.00 0.37 C ATOM 530 SG CYS A 37 0.424 -2.478 -0.537 1.00 1.11 S ATOM 0 H CYS A 37 -2.680 -1.351 -3.448 1.00 0.24 H new ATOM 0 HA CYS A 37 -0.914 -0.097 -1.443 1.00 0.27 H new ATOM 0 HB2 CYS A 37 -1.905 -2.424 -1.149 1.00 0.37 H new ATOM 0 HB3 CYS A 37 -0.903 -2.934 -2.494 1.00 0.37 H new ATOM 535 N CYS A 38 0.822 0.480 -3.103 1.00 0.23 N ATOM 536 CA CYS A 38 1.855 0.850 -4.052 1.00 0.25 C ATOM 537 C CYS A 38 3.215 0.362 -3.572 1.00 0.20 C ATOM 538 O CYS A 38 3.587 0.576 -2.419 1.00 0.21 O ATOM 539 CB CYS A 38 1.872 2.368 -4.228 1.00 0.35 C ATOM 540 SG CYS A 38 0.265 3.080 -4.715 1.00 1.14 S ATOM 0 H CYS A 38 0.734 1.113 -2.308 1.00 0.23 H new ATOM 0 HA CYS A 38 1.639 0.381 -5.012 1.00 0.25 H new ATOM 0 HB2 CYS A 38 2.192 2.828 -3.293 1.00 0.35 H new ATOM 0 HB3 CYS A 38 2.615 2.627 -4.982 1.00 0.35 H new ATOM 545 N TYR A 39 3.952 -0.298 -4.454 1.00 0.21 N ATOM 546 CA TYR A 39 5.265 -0.815 -4.103 1.00 0.21 C ATOM 547 C TYR A 39 6.332 -0.261 -5.039 1.00 0.25 C ATOM 548 O TYR A 39 6.036 0.130 -6.173 1.00 0.29 O ATOM 549 CB TYR A 39 5.276 -2.350 -4.115 1.00 0.24 C ATOM 550 CG TYR A 39 4.964 -2.989 -5.453 1.00 0.28 C ATOM 551 CD1 TYR A 39 5.961 -3.191 -6.396 1.00 0.36 C ATOM 552 CD2 TYR A 39 3.665 -3.361 -5.782 1.00 0.33 C ATOM 553 CE1 TYR A 39 5.677 -3.751 -7.628 1.00 0.45 C ATOM 554 CE2 TYR A 39 3.372 -3.915 -7.014 1.00 0.41 C ATOM 555 CZ TYR A 39 4.397 -4.216 -7.886 1.00 0.46 C ATOM 556 OH TYR A 39 4.093 -4.651 -9.167 1.00 0.57 O ATOM 0 H TYR A 39 3.664 -0.487 -5.414 1.00 0.21 H new ATOM 0 HA TYR A 39 5.494 -0.485 -3.090 1.00 0.21 H new ATOM 0 HB2 TYR A 39 6.258 -2.693 -3.787 1.00 0.24 H new ATOM 0 HB3 TYR A 39 4.553 -2.708 -3.382 1.00 0.24 H new ATOM 0 HD1 TYR A 39 6.977 -2.906 -6.164 1.00 0.36 H new ATOM 0 HD2 TYR A 39 2.872 -3.215 -5.063 1.00 0.33 H new ATOM 0 HE1 TYR A 39 6.446 -3.825 -8.383 1.00 0.45 H new ATOM 0 HE2 TYR A 39 2.347 -4.111 -7.292 1.00 0.41 H new ATOM 0 HH TYR A 39 3.160 -4.949 -9.198 1.00 0.57 H new ATOM 566 N PRO A 40 7.588 -0.199 -4.578 1.00 0.28 N ATOM 567 CA PRO A 40 7.976 -0.599 -3.218 1.00 0.27 C ATOM 568 C PRO A 40 7.500 0.402 -2.169 1.00 0.31 C ATOM 569 O PRO A 40 6.939 1.441 -2.504 1.00 0.48 O ATOM 570 CB PRO A 40 9.511 -0.615 -3.262 1.00 0.45 C ATOM 571 CG PRO A 40 9.882 -0.454 -4.698 1.00 0.46 C ATOM 572 CD PRO A 40 8.741 0.271 -5.344 1.00 0.36 C ATOM 0 HA PRO A 40 7.534 -1.556 -2.940 1.00 0.27 H new ATOM 0 HB2 PRO A 40 9.927 0.192 -2.659 1.00 0.45 H new ATOM 0 HB3 PRO A 40 9.903 -1.549 -2.860 1.00 0.45 H new ATOM 0 HG2 PRO A 40 10.809 0.110 -4.800 1.00 0.46 H new ATOM 0 HG3 PRO A 40 10.045 -1.423 -5.169 1.00 0.46 H new ATOM 0 HD2 PRO A 40 8.858 1.353 -5.277 1.00 0.36 H new ATOM 0 HD3 PRO A 40 8.652 0.025 -6.402 1.00 0.36 H new ATOM 580 N VAL A 41 7.703 0.070 -0.902 1.00 0.32 N ATOM 581 CA VAL A 41 7.329 0.962 0.187 1.00 0.50 C ATOM 582 C VAL A 41 8.208 2.220 0.189 1.00 0.62 C ATOM 583 O VAL A 41 9.335 2.225 0.696 1.00 0.74 O ATOM 584 CB VAL A 41 7.384 0.238 1.560 1.00 0.68 C ATOM 585 CG1 VAL A 41 8.739 -0.415 1.799 1.00 1.31 C ATOM 586 CG2 VAL A 41 7.038 1.196 2.693 1.00 1.13 C ATOM 0 H VAL A 41 8.124 -0.809 -0.603 1.00 0.32 H new ATOM 0 HA VAL A 41 6.297 1.271 0.023 1.00 0.50 H new ATOM 0 HB VAL A 41 6.637 -0.556 1.540 1.00 0.68 H new ATOM 0 HG11 VAL A 41 8.738 -0.911 2.770 1.00 1.31 H new ATOM 0 HG12 VAL A 41 8.932 -1.149 1.017 1.00 1.31 H new ATOM 0 HG13 VAL A 41 9.518 0.347 1.782 1.00 1.31 H new ATOM 0 HG21 VAL A 41 7.083 0.666 3.644 1.00 1.13 H new ATOM 0 HG22 VAL A 41 7.751 2.021 2.703 1.00 1.13 H new ATOM 0 HG23 VAL A 41 6.032 1.588 2.544 1.00 1.13 H new