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 Single : A 2 THR OG1 : rot 145:sc= 1.03 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= -0.58 USER MOD Single : A 8 LYS NZ :NH3+ 169:sc=-0.00375 (180deg=-0.107) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 26:sc= 0.852 USER MOD Single : A 17 THR OG1 : rot -134:sc= 0.659 USER MOD Single : A 18 LYS NZ :NH3+ 139:sc= -0.103 (180deg=-0.49) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 118:sc= 0.299 USER MOD Single : A 23 ASN : amide:sc= -0.619 K(o=-0.62,f=-1.9) USER MOD Single : A 26 TYR OH : rot -99:sc= -0.21 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 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 -138:sc= 0.259 USER MOD ----------------------------------------------------------------- ATOM 10 N THR A 2 0.269 0.582 7.414 1.00 1.13 N ATOM 11 CA THR A 2 -0.307 -0.198 6.334 1.00 0.62 C ATOM 12 C THR A 2 0.775 -0.773 5.418 1.00 0.47 C ATOM 13 O THR A 2 1.084 -0.214 4.365 1.00 0.51 O ATOM 14 CB THR A 2 -1.290 0.658 5.518 1.00 0.67 C ATOM 15 OG1 THR A 2 -0.694 1.923 5.199 1.00 1.13 O ATOM 16 CG2 THR A 2 -2.579 0.886 6.293 1.00 1.00 C ATOM 0 HA THR A 2 -0.847 -1.032 6.782 1.00 0.62 H new ATOM 0 HB THR A 2 -1.524 0.123 4.597 1.00 0.67 H new ATOM 0 HG1 THR A 2 -0.995 2.212 4.312 1.00 1.13 H new ATOM 0 HG21 THR A 2 -3.259 1.494 5.697 1.00 1.00 H new ATOM 0 HG22 THR A 2 -3.047 -0.074 6.512 1.00 1.00 H new ATOM 0 HG23 THR A 2 -2.356 1.402 7.227 1.00 1.00 H new ATOM 24 N THR A 3 1.359 -1.881 5.836 1.00 0.58 N ATOM 25 CA THR A 3 2.367 -2.562 5.043 1.00 0.55 C ATOM 26 C THR A 3 1.745 -3.739 4.292 1.00 0.43 C ATOM 27 O THR A 3 1.038 -4.558 4.885 1.00 0.53 O ATOM 28 CB THR A 3 3.514 -3.057 5.940 1.00 0.70 C ATOM 29 OG1 THR A 3 3.973 -1.976 6.764 1.00 1.12 O ATOM 30 CG2 THR A 3 4.672 -3.585 5.109 1.00 0.98 C ATOM 0 H THR A 3 1.151 -2.332 6.727 1.00 0.58 H new ATOM 0 HA THR A 3 2.770 -1.855 4.318 1.00 0.55 H new ATOM 0 HB THR A 3 3.139 -3.870 6.561 1.00 0.70 H new ATOM 0 HG1 THR A 3 4.703 -2.289 7.338 1.00 1.12 H new ATOM 0 HG21 THR A 3 5.468 -3.928 5.770 1.00 0.98 H new ATOM 0 HG22 THR A 3 4.329 -4.416 4.493 1.00 0.98 H new ATOM 0 HG23 THR A 3 5.051 -2.790 4.467 1.00 0.98 H new ATOM 38 N CYS A 4 1.989 -3.815 2.991 1.00 0.39 N ATOM 39 CA CYS A 4 1.391 -4.853 2.159 1.00 0.45 C ATOM 40 C CYS A 4 2.434 -5.522 1.272 1.00 0.38 C ATOM 41 O CYS A 4 3.465 -4.933 0.957 1.00 0.51 O ATOM 42 CB CYS A 4 0.283 -4.243 1.296 1.00 0.73 C ATOM 43 SG CYS A 4 0.792 -2.736 0.406 1.00 1.01 S ATOM 0 H CYS A 4 2.598 -3.170 2.487 1.00 0.39 H new ATOM 0 HA CYS A 4 0.969 -5.616 2.813 1.00 0.45 H new ATOM 0 HB2 CYS A 4 -0.052 -4.986 0.572 1.00 0.73 H new ATOM 0 HB3 CYS A 4 -0.572 -4.008 1.930 1.00 0.73 H new ATOM 48 N TYR A 5 2.176 -6.769 0.898 1.00 0.47 N ATOM 49 CA TYR A 5 3.039 -7.488 -0.027 1.00 0.50 C ATOM 50 C TYR A 5 2.259 -7.912 -1.265 1.00 0.61 C ATOM 51 O TYR A 5 1.176 -8.487 -1.163 1.00 0.85 O ATOM 52 CB TYR A 5 3.652 -8.727 0.638 1.00 0.58 C ATOM 53 CG TYR A 5 4.762 -8.432 1.623 1.00 0.56 C ATOM 54 CD1 TYR A 5 4.488 -7.904 2.876 1.00 0.63 C ATOM 55 CD2 TYR A 5 6.089 -8.693 1.299 1.00 0.59 C ATOM 56 CE1 TYR A 5 5.500 -7.644 3.778 1.00 0.69 C ATOM 57 CE2 TYR A 5 7.107 -8.437 2.197 1.00 0.66 C ATOM 58 CZ TYR A 5 6.807 -7.913 3.436 1.00 0.70 C ATOM 59 OH TYR A 5 7.818 -7.650 4.334 1.00 0.81 O ATOM 0 H TYR A 5 1.371 -7.305 1.224 1.00 0.47 H new ATOM 0 HA TYR A 5 3.843 -6.813 -0.320 1.00 0.50 H new ATOM 0 HB2 TYR A 5 2.863 -9.274 1.154 1.00 0.58 H new ATOM 0 HB3 TYR A 5 4.040 -9.385 -0.139 1.00 0.58 H new ATOM 0 HD1 TYR A 5 3.465 -7.693 3.151 1.00 0.63 H new ATOM 0 HD2 TYR A 5 6.328 -9.103 0.329 1.00 0.59 H new ATOM 0 HE1 TYR A 5 5.268 -7.231 4.749 1.00 0.69 H new ATOM 0 HE2 TYR A 5 8.132 -8.646 1.930 1.00 0.66 H new ATOM 0 HH TYR A 5 8.680 -7.897 3.938 1.00 0.81 H new ATOM 69 N CYS A 6 2.803 -7.611 -2.432 1.00 0.51 N ATOM 70 CA CYS A 6 2.210 -8.056 -3.681 1.00 0.62 C ATOM 71 C CYS A 6 3.231 -8.857 -4.473 1.00 0.70 C ATOM 72 O CYS A 6 4.275 -8.331 -4.871 1.00 0.69 O ATOM 73 CB CYS A 6 1.705 -6.870 -4.513 1.00 0.61 C ATOM 74 SG CYS A 6 0.719 -7.358 -5.971 1.00 1.20 S ATOM 0 H CYS A 6 3.655 -7.060 -2.540 1.00 0.51 H new ATOM 0 HA CYS A 6 1.352 -8.687 -3.449 1.00 0.62 H new ATOM 0 HB2 CYS A 6 1.100 -6.224 -3.877 1.00 0.61 H new ATOM 0 HB3 CYS A 6 2.560 -6.281 -4.845 1.00 0.61 H new ATOM 79 N GLY A 7 2.941 -10.133 -4.675 1.00 0.85 N ATOM 80 CA GLY A 7 3.863 -11.004 -5.375 1.00 0.97 C ATOM 81 C GLY A 7 5.052 -11.355 -4.508 1.00 0.93 C ATOM 82 O GLY A 7 5.013 -12.326 -3.754 1.00 1.01 O ATOM 0 H GLY A 7 2.080 -10.583 -4.365 1.00 0.85 H new ATOM 0 HA2 GLY A 7 3.348 -11.916 -5.676 1.00 0.97 H new ATOM 0 HA3 GLY A 7 4.207 -10.516 -6.287 1.00 0.97 H new ATOM 86 N LYS A 8 6.106 -10.557 -4.611 1.00 0.91 N ATOM 87 CA LYS A 8 7.270 -10.708 -3.758 1.00 0.94 C ATOM 88 C LYS A 8 7.700 -9.351 -3.214 1.00 0.79 C ATOM 89 O LYS A 8 8.643 -9.253 -2.432 1.00 0.86 O ATOM 90 CB LYS A 8 8.430 -11.336 -4.538 1.00 1.16 C ATOM 91 CG LYS A 8 9.023 -10.414 -5.594 1.00 1.65 C ATOM 92 CD LYS A 8 10.203 -11.056 -6.300 1.00 2.18 C ATOM 93 CE LYS A 8 10.846 -10.103 -7.294 1.00 3.07 C ATOM 94 NZ LYS A 8 11.517 -8.957 -6.627 1.00 3.65 N ATOM 0 H LYS A 8 6.176 -9.793 -5.284 1.00 0.91 H new ATOM 0 HA LYS A 8 7.004 -11.363 -2.929 1.00 0.94 H new ATOM 0 HB2 LYS A 8 9.214 -11.624 -3.838 1.00 1.16 H new ATOM 0 HB3 LYS A 8 8.081 -12.249 -5.020 1.00 1.16 H new ATOM 0 HG2 LYS A 8 8.257 -10.158 -6.325 1.00 1.65 H new ATOM 0 HG3 LYS A 8 9.341 -9.482 -5.126 1.00 1.65 H new ATOM 0 HD2 LYS A 8 10.943 -11.368 -5.563 1.00 2.18 H new ATOM 0 HD3 LYS A 8 9.872 -11.955 -6.819 1.00 2.18 H new ATOM 0 HE2 LYS A 8 11.574 -10.647 -7.896 1.00 3.07 H new ATOM 0 HE3 LYS A 8 10.085 -9.727 -7.978 1.00 3.07 H new ATOM 0 HZ1 LYS A 8 12.094 -8.441 -7.321 1.00 3.65 H new ATOM 0 HZ2 LYS A 8 10.799 -8.318 -6.230 1.00 3.65 H new ATOM 0 HZ3 LYS A 8 12.128 -9.309 -5.863 1.00 3.65 H new ATOM 108 N THR A 9 7.002 -8.304 -3.631 1.00 0.66 N ATOM 109 CA THR A 9 7.423 -6.948 -3.326 1.00 0.55 C ATOM 110 C THR A 9 6.631 -6.367 -2.160 1.00 0.42 C ATOM 111 O THR A 9 5.405 -6.501 -2.096 1.00 0.42 O ATOM 112 CB THR A 9 7.268 -6.045 -4.561 1.00 0.55 C ATOM 113 OG1 THR A 9 7.823 -6.702 -5.709 1.00 0.72 O ATOM 114 CG2 THR A 9 7.978 -4.716 -4.351 1.00 0.50 C ATOM 0 H THR A 9 6.145 -8.369 -4.180 1.00 0.66 H new ATOM 0 HA THR A 9 8.474 -6.988 -3.039 1.00 0.55 H new ATOM 0 HB THR A 9 6.206 -5.854 -4.718 1.00 0.55 H new ATOM 0 HG1 THR A 9 7.722 -6.127 -6.496 1.00 0.72 H new ATOM 0 HG21 THR A 9 7.855 -4.094 -5.237 1.00 0.50 H new ATOM 0 HG22 THR A 9 7.549 -4.207 -3.488 1.00 0.50 H new ATOM 0 HG23 THR A 9 9.039 -4.894 -4.177 1.00 0.50 H new ATOM 122 N ILE A 10 7.342 -5.727 -1.241 1.00 0.39 N ATOM 123 CA ILE A 10 6.716 -5.079 -0.100 1.00 0.32 C ATOM 124 C ILE A 10 6.453 -3.607 -0.408 1.00 0.24 C ATOM 125 O ILE A 10 7.339 -2.888 -0.883 1.00 0.31 O ATOM 126 CB ILE A 10 7.589 -5.204 1.174 1.00 0.46 C ATOM 127 CG1 ILE A 10 7.039 -4.320 2.299 1.00 0.64 C ATOM 128 CG2 ILE A 10 9.043 -4.859 0.872 1.00 0.56 C ATOM 129 CD1 ILE A 10 7.876 -4.354 3.560 1.00 1.06 C ATOM 0 H ILE A 10 8.358 -5.644 -1.266 1.00 0.39 H new ATOM 0 HA ILE A 10 5.769 -5.584 0.089 1.00 0.32 H new ATOM 0 HB ILE A 10 7.552 -6.240 1.510 1.00 0.46 H new ATOM 0 HG12 ILE A 10 6.974 -3.292 1.943 1.00 0.64 H new ATOM 0 HG13 ILE A 10 6.024 -4.639 2.538 1.00 0.64 H new ATOM 0 HG21 ILE A 10 9.636 -4.954 1.782 1.00 0.56 H new ATOM 0 HG22 ILE A 10 9.429 -5.541 0.114 1.00 0.56 H new ATOM 0 HG23 ILE A 10 9.105 -3.835 0.504 1.00 0.56 H new ATOM 0 HD11 ILE A 10 7.427 -3.706 4.312 1.00 1.06 H new ATOM 0 HD12 ILE A 10 7.920 -5.375 3.940 1.00 1.06 H new ATOM 0 HD13 ILE A 10 8.885 -4.006 3.337 1.00 1.06 H new ATOM 141 N GLY A 11 5.232 -3.169 -0.155 1.00 0.22 N ATOM 142 CA GLY A 11 4.864 -1.800 -0.418 1.00 0.32 C ATOM 143 C GLY A 11 4.015 -1.214 0.688 1.00 0.28 C ATOM 144 O GLY A 11 3.837 -1.833 1.742 1.00 0.36 O ATOM 0 H GLY A 11 4.484 -3.745 0.231 1.00 0.22 H new ATOM 0 HA2 GLY A 11 5.766 -1.200 -0.538 1.00 0.32 H new ATOM 0 HA3 GLY A 11 4.318 -1.747 -1.360 1.00 0.32 H new ATOM 148 N ILE A 12 3.488 -0.028 0.445 1.00 0.25 N ATOM 149 CA ILE A 12 2.661 0.658 1.417 1.00 0.25 C ATOM 150 C ILE A 12 1.216 0.707 0.912 1.00 0.22 C ATOM 151 O ILE A 12 0.950 1.056 -0.242 1.00 0.22 O ATOM 152 CB ILE A 12 3.228 2.075 1.722 1.00 0.30 C ATOM 153 CG1 ILE A 12 2.467 2.774 2.868 1.00 0.33 C ATOM 154 CG2 ILE A 12 3.237 2.935 0.468 1.00 0.30 C ATOM 155 CD1 ILE A 12 1.177 3.457 2.459 1.00 0.29 C ATOM 0 H ILE A 12 3.621 0.484 -0.427 1.00 0.25 H new ATOM 0 HA ILE A 12 2.671 0.109 2.359 1.00 0.25 H new ATOM 0 HB ILE A 12 4.257 1.944 2.058 1.00 0.30 H new ATOM 0 HG12 ILE A 12 2.241 2.035 3.637 1.00 0.33 H new ATOM 0 HG13 ILE A 12 3.125 3.515 3.321 1.00 0.33 H new ATOM 0 HG21 ILE A 12 3.637 3.921 0.706 1.00 0.30 H new ATOM 0 HG22 ILE A 12 3.860 2.464 -0.292 1.00 0.30 H new ATOM 0 HG23 ILE A 12 2.220 3.038 0.090 1.00 0.30 H new ATOM 0 HD11 ILE A 12 0.717 3.918 3.333 1.00 0.29 H new ATOM 0 HD12 ILE A 12 1.391 4.224 1.714 1.00 0.29 H new ATOM 0 HD13 ILE A 12 0.494 2.721 2.035 1.00 0.29 H new ATOM 167 N TYR A 13 0.296 0.315 1.775 1.00 0.24 N ATOM 168 CA TYR A 13 -1.113 0.233 1.425 1.00 0.23 C ATOM 169 C TYR A 13 -1.816 1.568 1.655 1.00 0.21 C ATOM 170 O TYR A 13 -2.003 2.006 2.792 1.00 0.26 O ATOM 171 CB TYR A 13 -1.769 -0.895 2.234 1.00 0.28 C ATOM 172 CG TYR A 13 -3.279 -0.833 2.327 1.00 0.32 C ATOM 173 CD1 TYR A 13 -4.081 -0.749 1.194 1.00 0.53 C ATOM 174 CD2 TYR A 13 -3.898 -0.865 3.567 1.00 0.49 C ATOM 175 CE1 TYR A 13 -5.459 -0.696 1.303 1.00 0.65 C ATOM 176 CE2 TYR A 13 -5.267 -0.814 3.682 1.00 0.61 C ATOM 177 CZ TYR A 13 -6.043 -0.729 2.553 1.00 0.64 C ATOM 178 OH TYR A 13 -7.409 -0.676 2.677 1.00 0.80 O ATOM 0 H TYR A 13 0.503 0.045 2.737 1.00 0.24 H new ATOM 0 HA TYR A 13 -1.207 0.006 0.363 1.00 0.23 H new ATOM 0 HB2 TYR A 13 -1.488 -1.849 1.789 1.00 0.28 H new ATOM 0 HB3 TYR A 13 -1.359 -0.881 3.244 1.00 0.28 H new ATOM 0 HD1 TYR A 13 -3.622 -0.725 0.217 1.00 0.53 H new ATOM 0 HD2 TYR A 13 -3.293 -0.931 4.459 1.00 0.49 H new ATOM 0 HE1 TYR A 13 -6.073 -0.629 0.417 1.00 0.65 H new ATOM 0 HE2 TYR A 13 -5.730 -0.841 4.657 1.00 0.61 H new ATOM 0 HH TYR A 13 -7.825 -1.021 1.860 1.00 0.80 H new ATOM 188 N TRP A 14 -2.185 2.218 0.564 1.00 0.20 N ATOM 189 CA TRP A 14 -2.917 3.469 0.625 1.00 0.20 C ATOM 190 C TRP A 14 -4.416 3.204 0.690 1.00 0.21 C ATOM 191 O TRP A 14 -5.041 2.860 -0.318 1.00 0.27 O ATOM 192 CB TRP A 14 -2.605 4.339 -0.599 1.00 0.23 C ATOM 193 CG TRP A 14 -1.193 4.843 -0.654 1.00 0.23 C ATOM 194 CD1 TRP A 14 -0.108 4.184 -1.150 1.00 0.28 C ATOM 195 CD2 TRP A 14 -0.719 6.120 -0.212 1.00 0.28 C ATOM 196 NE1 TRP A 14 1.013 4.971 -1.038 1.00 0.31 N ATOM 197 CE2 TRP A 14 0.665 6.162 -0.464 1.00 0.31 C ATOM 198 CE3 TRP A 14 -1.329 7.234 0.375 1.00 0.35 C ATOM 199 CZ2 TRP A 14 1.448 7.274 -0.155 1.00 0.40 C ATOM 200 CZ3 TRP A 14 -0.551 8.334 0.686 1.00 0.45 C ATOM 201 CH2 TRP A 14 0.824 8.347 0.419 1.00 0.47 C ATOM 0 H TRP A 14 -1.986 1.895 -0.383 1.00 0.20 H new ATOM 0 HA TRP A 14 -2.606 3.999 1.525 1.00 0.20 H new ATOM 0 HB2 TRP A 14 -2.808 3.762 -1.501 1.00 0.23 H new ATOM 0 HB3 TRP A 14 -3.284 5.192 -0.606 1.00 0.23 H new ATOM 0 HD1 TRP A 14 -0.126 3.189 -1.570 1.00 0.28 H new ATOM 0 HE1 TRP A 14 1.953 4.709 -1.335 1.00 0.31 H new ATOM 0 HE3 TRP A 14 -2.389 7.235 0.582 1.00 0.35 H new ATOM 0 HZ2 TRP A 14 2.508 7.287 -0.361 1.00 0.40 H new ATOM 0 HZ3 TRP A 14 -1.011 9.198 1.143 1.00 0.45 H new ATOM 0 HH2 TRP A 14 1.403 9.223 0.672 1.00 0.47 H new ATOM 212 N PHE A 15 -4.986 3.330 1.880 1.00 0.32 N ATOM 213 CA PHE A 15 -6.427 3.212 2.042 1.00 0.38 C ATOM 214 C PHE A 15 -7.091 4.541 1.715 1.00 0.41 C ATOM 215 O PHE A 15 -7.001 5.498 2.486 1.00 0.57 O ATOM 216 CB PHE A 15 -6.792 2.777 3.469 1.00 0.46 C ATOM 217 CG PHE A 15 -8.277 2.709 3.714 1.00 0.55 C ATOM 218 CD1 PHE A 15 -9.068 1.803 3.026 1.00 0.65 C ATOM 219 CD2 PHE A 15 -8.879 3.545 4.639 1.00 0.62 C ATOM 220 CE1 PHE A 15 -10.428 1.736 3.254 1.00 0.75 C ATOM 221 CE2 PHE A 15 -10.238 3.482 4.872 1.00 0.70 C ATOM 222 CZ PHE A 15 -11.018 2.587 4.159 1.00 0.75 C ATOM 0 H PHE A 15 -4.475 3.513 2.744 1.00 0.32 H new ATOM 0 HA PHE A 15 -6.788 2.447 1.355 1.00 0.38 H new ATOM 0 HB2 PHE A 15 -6.354 1.798 3.666 1.00 0.46 H new ATOM 0 HB3 PHE A 15 -6.346 3.474 4.178 1.00 0.46 H new ATOM 0 HD1 PHE A 15 -8.615 1.141 2.303 1.00 0.65 H new ATOM 0 HD2 PHE A 15 -8.277 4.256 5.186 1.00 0.62 H new ATOM 0 HE1 PHE A 15 -11.029 1.014 2.721 1.00 0.75 H new ATOM 0 HE2 PHE A 15 -10.692 4.129 5.608 1.00 0.70 H new ATOM 0 HZ PHE A 15 -12.087 2.557 4.313 1.00 0.75 H new ATOM 232 N GLY A 16 -7.733 4.601 0.561 1.00 0.50 N ATOM 233 CA GLY A 16 -8.407 5.814 0.155 1.00 0.60 C ATOM 234 C GLY A 16 -8.299 6.052 -1.334 1.00 0.65 C ATOM 235 O GLY A 16 -9.308 6.088 -2.041 1.00 1.07 O ATOM 0 H GLY A 16 -7.800 3.830 -0.103 1.00 0.50 H new ATOM 0 HA2 GLY A 16 -9.458 5.756 0.437 1.00 0.60 H new ATOM 0 HA3 GLY A 16 -7.979 6.662 0.689 1.00 0.60 H new ATOM 239 N THR A 17 -7.077 6.205 -1.820 1.00 0.46 N ATOM 240 CA THR A 17 -6.849 6.429 -3.239 1.00 0.47 C ATOM 241 C THR A 17 -6.750 5.102 -3.984 1.00 0.50 C ATOM 242 O THR A 17 -6.542 4.048 -3.379 1.00 0.57 O ATOM 243 CB THR A 17 -5.577 7.277 -3.493 1.00 0.48 C ATOM 244 OG1 THR A 17 -5.355 7.432 -4.904 1.00 0.56 O ATOM 245 CG2 THR A 17 -4.349 6.646 -2.852 1.00 0.47 C ATOM 0 H THR A 17 -6.229 6.178 -1.254 1.00 0.46 H new ATOM 0 HA THR A 17 -7.704 6.989 -3.618 1.00 0.47 H new ATOM 0 HB THR A 17 -5.738 8.255 -3.038 1.00 0.48 H new ATOM 0 HG1 THR A 17 -4.412 7.260 -5.108 1.00 0.56 H new ATOM 0 HG21 THR A 17 -3.475 7.267 -3.050 1.00 0.47 H new ATOM 0 HG22 THR A 17 -4.501 6.566 -1.776 1.00 0.47 H new ATOM 0 HG23 THR A 17 -4.190 5.652 -3.271 1.00 0.47 H new ATOM 253 N LYS A 18 -6.934 5.161 -5.294 1.00 0.58 N ATOM 254 CA LYS A 18 -6.846 3.985 -6.135 1.00 0.69 C ATOM 255 C LYS A 18 -5.685 4.162 -7.114 1.00 0.64 C ATOM 256 O LYS A 18 -5.526 3.404 -8.067 1.00 0.71 O ATOM 257 CB LYS A 18 -8.181 3.779 -6.868 1.00 0.91 C ATOM 258 CG LYS A 18 -8.458 2.341 -7.283 1.00 1.70 C ATOM 259 CD LYS A 18 -8.124 2.093 -8.742 1.00 2.32 C ATOM 260 CE LYS A 18 -8.494 0.680 -9.157 1.00 3.29 C ATOM 261 NZ LYS A 18 -9.936 0.399 -8.926 1.00 3.98 N ATOM 0 H LYS A 18 -7.147 6.022 -5.798 1.00 0.58 H new ATOM 0 HA LYS A 18 -6.655 3.096 -5.534 1.00 0.69 H new ATOM 0 HB2 LYS A 18 -8.991 4.120 -6.224 1.00 0.91 H new ATOM 0 HB3 LYS A 18 -8.194 4.409 -7.757 1.00 0.91 H new ATOM 0 HG2 LYS A 18 -7.874 1.665 -6.658 1.00 1.70 H new ATOM 0 HG3 LYS A 18 -9.509 2.110 -7.108 1.00 1.70 H new ATOM 0 HD2 LYS A 18 -8.657 2.810 -9.367 1.00 2.32 H new ATOM 0 HD3 LYS A 18 -7.059 2.256 -8.907 1.00 2.32 H new ATOM 0 HE2 LYS A 18 -8.260 0.537 -10.212 1.00 3.29 H new ATOM 0 HE3 LYS A 18 -7.890 -0.034 -8.597 1.00 3.29 H new ATOM 0 HZ1 LYS A 18 -10.317 -0.142 -9.728 1.00 3.98 H new ATOM 0 HZ2 LYS A 18 -10.046 -0.153 -8.052 1.00 3.98 H new ATOM 0 HZ3 LYS A 18 -10.454 1.296 -8.836 1.00 3.98 H new ATOM 275 N THR A 19 -4.869 5.180 -6.862 1.00 0.62 N ATOM 276 CA THR A 19 -3.702 5.439 -7.687 1.00 0.69 C ATOM 277 C THR A 19 -2.517 5.842 -6.815 1.00 0.60 C ATOM 278 O THR A 19 -2.678 6.551 -5.819 1.00 0.89 O ATOM 279 CB THR A 19 -3.985 6.534 -8.744 1.00 0.84 C ATOM 280 OG1 THR A 19 -2.858 6.687 -9.616 1.00 1.60 O ATOM 281 CG2 THR A 19 -4.303 7.872 -8.091 1.00 1.50 C ATOM 0 H THR A 19 -4.997 5.837 -6.093 1.00 0.62 H new ATOM 0 HA THR A 19 -3.459 4.518 -8.217 1.00 0.69 H new ATOM 0 HB THR A 19 -4.854 6.216 -9.319 1.00 0.84 H new ATOM 0 HG1 THR A 19 -3.050 7.381 -10.281 1.00 1.60 H new ATOM 0 HG21 THR A 19 -4.496 8.617 -8.863 1.00 1.50 H new ATOM 0 HG22 THR A 19 -5.185 7.768 -7.459 1.00 1.50 H new ATOM 0 HG23 THR A 19 -3.456 8.191 -7.483 1.00 1.50 H new ATOM 289 N CYS A 20 -1.333 5.368 -7.172 1.00 0.60 N ATOM 290 CA CYS A 20 -0.136 5.658 -6.400 1.00 0.62 C ATOM 291 C CYS A 20 0.364 7.063 -6.676 1.00 0.52 C ATOM 292 O CYS A 20 0.717 7.390 -7.807 1.00 0.65 O ATOM 293 CB CYS A 20 0.970 4.652 -6.716 1.00 0.87 C ATOM 294 SG CYS A 20 0.579 2.948 -6.221 1.00 0.91 S ATOM 0 H CYS A 20 -1.176 4.781 -7.991 1.00 0.60 H new ATOM 0 HA CYS A 20 -0.400 5.579 -5.345 1.00 0.62 H new ATOM 0 HB2 CYS A 20 1.170 4.672 -7.787 1.00 0.87 H new ATOM 0 HB3 CYS A 20 1.886 4.964 -6.215 1.00 0.87 H new ATOM 299 N PRO A 21 0.394 7.919 -5.648 1.00 0.45 N ATOM 300 CA PRO A 21 1.002 9.236 -5.757 1.00 0.56 C ATOM 301 C PRO A 21 2.518 9.102 -5.843 1.00 0.71 C ATOM 302 O PRO A 21 3.220 9.166 -4.832 1.00 0.82 O ATOM 303 CB PRO A 21 0.585 9.940 -4.462 1.00 0.62 C ATOM 304 CG PRO A 21 0.317 8.840 -3.495 1.00 0.51 C ATOM 305 CD PRO A 21 -0.164 7.667 -4.305 1.00 0.49 C ATOM 0 HA PRO A 21 0.689 9.785 -6.645 1.00 0.56 H new ATOM 0 HB2 PRO A 21 1.373 10.600 -4.100 1.00 0.62 H new ATOM 0 HB3 PRO A 21 -0.301 10.556 -4.615 1.00 0.62 H new ATOM 0 HG2 PRO A 21 1.219 8.584 -2.939 1.00 0.51 H new ATOM 0 HG3 PRO A 21 -0.434 9.140 -2.764 1.00 0.51 H new ATOM 0 HD2 PRO A 21 0.193 6.723 -3.894 1.00 0.49 H new ATOM 0 HD3 PRO A 21 -1.253 7.614 -4.327 1.00 0.49 H new ATOM 313 N SER A 22 3.019 8.888 -7.053 1.00 0.99 N ATOM 314 CA SER A 22 4.430 8.593 -7.252 1.00 1.26 C ATOM 315 C SER A 22 5.253 9.879 -7.266 1.00 1.32 C ATOM 316 O SER A 22 6.024 10.145 -8.189 1.00 1.83 O ATOM 317 CB SER A 22 4.636 7.790 -8.541 1.00 1.68 C ATOM 318 OG SER A 22 5.890 7.122 -8.534 1.00 2.07 O ATOM 0 H SER A 22 2.468 8.913 -7.911 1.00 0.99 H new ATOM 0 HA SER A 22 4.777 7.984 -6.417 1.00 1.26 H new ATOM 0 HB2 SER A 22 3.833 7.061 -8.651 1.00 1.68 H new ATOM 0 HB3 SER A 22 4.581 8.457 -9.401 1.00 1.68 H new ATOM 0 HG SER A 22 5.745 6.154 -8.573 1.00 2.07 H new ATOM 324 N ASN A 23 5.064 10.675 -6.226 1.00 1.04 N ATOM 325 CA ASN A 23 5.866 11.865 -5.995 1.00 1.20 C ATOM 326 C ASN A 23 6.935 11.542 -4.962 1.00 1.07 C ATOM 327 O ASN A 23 7.445 12.418 -4.265 1.00 1.27 O ATOM 328 CB ASN A 23 4.978 13.027 -5.520 1.00 1.39 C ATOM 329 CG ASN A 23 4.199 12.700 -4.255 1.00 1.32 C ATOM 330 OD1 ASN A 23 3.127 12.097 -4.312 1.00 1.83 O ATOM 331 ND2 ASN A 23 4.711 13.118 -3.109 1.00 1.61 N ATOM 0 H ASN A 23 4.349 10.514 -5.517 1.00 1.04 H new ATOM 0 HA ASN A 23 6.344 12.174 -6.925 1.00 1.20 H new ATOM 0 HB2 ASN A 23 5.601 13.903 -5.340 1.00 1.39 H new ATOM 0 HB3 ASN A 23 4.278 13.290 -6.313 1.00 1.39 H new ATOM 0 HD21 ASN A 23 4.215 12.944 -2.235 1.00 1.61 H new ATOM 0 HD22 ASN A 23 5.602 13.615 -3.099 1.00 1.61 H new ATOM 338 N ARG A 24 7.258 10.254 -4.874 1.00 0.95 N ATOM 339 CA ARG A 24 8.229 9.756 -3.913 1.00 1.02 C ATOM 340 C ARG A 24 9.216 8.818 -4.599 1.00 1.13 C ATOM 341 O ARG A 24 10.346 9.209 -4.900 1.00 1.71 O ATOM 342 CB ARG A 24 7.523 9.033 -2.760 1.00 1.06 C ATOM 343 CG ARG A 24 6.720 9.951 -1.860 1.00 1.42 C ATOM 344 CD ARG A 24 5.890 9.160 -0.864 1.00 1.41 C ATOM 345 NE ARG A 24 5.163 10.027 0.060 1.00 2.03 N ATOM 346 CZ ARG A 24 3.945 10.515 -0.172 1.00 2.71 C ATOM 347 NH1 ARG A 24 3.323 10.263 -1.319 1.00 3.19 N ATOM 348 NH2 ARG A 24 3.345 11.259 0.744 1.00 3.39 N ATOM 0 H ARG A 24 6.853 9.530 -5.467 1.00 0.95 H new ATOM 0 HA ARG A 24 8.777 10.605 -3.504 1.00 1.02 H new ATOM 0 HB2 ARG A 24 6.859 8.273 -3.173 1.00 1.06 H new ATOM 0 HB3 ARG A 24 8.269 8.513 -2.159 1.00 1.06 H new ATOM 0 HG2 ARG A 24 7.394 10.620 -1.325 1.00 1.42 H new ATOM 0 HG3 ARG A 24 6.065 10.577 -2.466 1.00 1.42 H new ATOM 0 HD2 ARG A 24 5.182 8.531 -1.403 1.00 1.41 H new ATOM 0 HD3 ARG A 24 6.542 8.494 -0.298 1.00 1.41 H new ATOM 0 HE ARG A 24 5.617 10.275 0.939 1.00 2.03 H new ATOM 0 HH11 ARG A 24 3.778 9.692 -2.031 1.00 3.19 H new ATOM 0 HH12 ARG A 24 2.391 10.641 -1.487 1.00 3.19 H new ATOM 0 HH21 ARG A 24 3.815 11.459 1.627 1.00 3.39 H new ATOM 0 HH22 ARG A 24 2.413 11.633 0.567 1.00 3.39 H new ATOM 362 N GLY A 25 8.777 7.588 -4.865 1.00 0.93 N ATOM 363 CA GLY A 25 9.614 6.645 -5.588 1.00 1.10 C ATOM 364 C GLY A 25 8.918 5.323 -5.872 1.00 0.81 C ATOM 365 O GLY A 25 9.571 4.286 -5.997 1.00 0.78 O ATOM 0 H GLY A 25 7.861 7.230 -4.594 1.00 0.93 H new ATOM 0 HA2 GLY A 25 9.926 7.094 -6.531 1.00 1.10 H new ATOM 0 HA3 GLY A 25 10.519 6.455 -5.011 1.00 1.10 H new ATOM 369 N TYR A 26 7.592 5.352 -5.976 1.00 0.71 N ATOM 370 CA TYR A 26 6.817 4.138 -6.241 1.00 0.50 C ATOM 371 C TYR A 26 7.021 3.666 -7.673 1.00 0.49 C ATOM 372 O TYR A 26 7.000 4.466 -8.607 1.00 0.71 O ATOM 373 CB TYR A 26 5.329 4.378 -5.972 1.00 0.51 C ATOM 374 CG TYR A 26 5.047 4.801 -4.552 1.00 0.93 C ATOM 375 CD1 TYR A 26 5.490 4.042 -3.479 1.00 1.52 C ATOM 376 CD2 TYR A 26 4.312 5.947 -4.291 1.00 1.20 C ATOM 377 CE1 TYR A 26 5.208 4.418 -2.180 1.00 2.35 C ATOM 378 CE2 TYR A 26 4.031 6.331 -2.999 1.00 2.02 C ATOM 379 CZ TYR A 26 4.574 5.591 -1.937 1.00 2.61 C ATOM 380 OH TYR A 26 4.185 5.939 -0.662 1.00 3.45 O ATOM 0 H TYR A 26 7.031 6.199 -5.882 1.00 0.71 H new ATOM 0 HA TYR A 26 7.173 3.359 -5.567 1.00 0.50 H new ATOM 0 HB2 TYR A 26 4.961 5.145 -6.653 1.00 0.51 H new ATOM 0 HB3 TYR A 26 4.774 3.465 -6.190 1.00 0.51 H new ATOM 0 HD1 TYR A 26 6.063 3.145 -3.661 1.00 1.52 H new ATOM 0 HD2 TYR A 26 3.954 6.548 -5.114 1.00 1.20 H new ATOM 0 HE1 TYR A 26 5.493 3.777 -1.358 1.00 2.35 H new ATOM 0 HE2 TYR A 26 3.403 7.188 -2.806 1.00 2.02 H new ATOM 0 HH TYR A 26 3.235 5.732 -0.542 1.00 3.45 H new ATOM 390 N THR A 27 7.215 2.366 -7.840 1.00 0.41 N ATOM 391 CA THR A 27 7.464 1.796 -9.157 1.00 0.53 C ATOM 392 C THR A 27 6.225 1.072 -9.686 1.00 0.45 C ATOM 393 O THR A 27 5.912 1.137 -10.876 1.00 0.67 O ATOM 394 CB THR A 27 8.649 0.807 -9.112 1.00 0.66 C ATOM 395 OG1 THR A 27 9.769 1.412 -8.447 1.00 1.18 O ATOM 396 CG2 THR A 27 9.061 0.387 -10.513 1.00 1.33 C ATOM 0 H THR A 27 7.205 1.685 -7.080 1.00 0.41 H new ATOM 0 HA THR A 27 7.708 2.620 -9.827 1.00 0.53 H new ATOM 0 HB THR A 27 8.329 -0.078 -8.562 1.00 0.66 H new ATOM 0 HG1 THR A 27 10.516 0.778 -8.421 1.00 1.18 H new ATOM 0 HG21 THR A 27 9.897 -0.309 -10.453 1.00 1.33 H new ATOM 0 HG22 THR A 27 8.220 -0.097 -11.010 1.00 1.33 H new ATOM 0 HG23 THR A 27 9.361 1.266 -11.083 1.00 1.33 H new ATOM 404 N GLY A 28 5.518 0.390 -8.798 1.00 0.29 N ATOM 405 CA GLY A 28 4.352 -0.363 -9.202 1.00 0.31 C ATOM 406 C GLY A 28 3.274 -0.360 -8.142 1.00 0.29 C ATOM 407 O GLY A 28 3.470 0.174 -7.047 1.00 0.35 O ATOM 0 H GLY A 28 5.733 0.345 -7.802 1.00 0.29 H new ATOM 0 HA2 GLY A 28 3.952 0.057 -10.125 1.00 0.31 H new ATOM 0 HA3 GLY A 28 4.643 -1.391 -9.419 1.00 0.31 H new ATOM 411 N SER A 29 2.139 -0.960 -8.454 1.00 0.31 N ATOM 412 CA SER A 29 1.017 -0.981 -7.536 1.00 0.34 C ATOM 413 C SER A 29 0.327 -2.344 -7.536 1.00 0.37 C ATOM 414 O SER A 29 0.646 -3.216 -8.348 1.00 0.52 O ATOM 415 CB SER A 29 0.026 0.114 -7.916 1.00 0.43 C ATOM 416 OG SER A 29 -0.359 0.005 -9.277 1.00 0.96 O ATOM 0 H SER A 29 1.971 -1.440 -9.338 1.00 0.31 H new ATOM 0 HA SER A 29 1.391 -0.799 -6.529 1.00 0.34 H new ATOM 0 HB2 SER A 29 -0.856 0.047 -7.279 1.00 0.43 H new ATOM 0 HB3 SER A 29 0.474 1.092 -7.739 1.00 0.43 H new ATOM 0 HG SER A 29 -0.996 0.717 -9.495 1.00 0.96 H new ATOM 422 N CYS A 30 -0.599 -2.512 -6.602 1.00 0.34 N ATOM 423 CA CYS A 30 -1.360 -3.743 -6.464 1.00 0.40 C ATOM 424 C CYS A 30 -2.741 -3.415 -5.903 1.00 0.37 C ATOM 425 O CYS A 30 -2.849 -2.674 -4.926 1.00 0.43 O ATOM 426 CB CYS A 30 -0.627 -4.692 -5.511 1.00 0.55 C ATOM 427 SG CYS A 30 -1.074 -6.448 -5.683 1.00 1.01 S ATOM 0 H CYS A 30 -0.843 -1.796 -5.918 1.00 0.34 H new ATOM 0 HA CYS A 30 -1.466 -4.224 -7.437 1.00 0.40 H new ATOM 0 HB2 CYS A 30 0.446 -4.588 -5.672 1.00 0.55 H new ATOM 0 HB3 CYS A 30 -0.827 -4.380 -4.486 1.00 0.55 H new ATOM 432 N GLY A 31 -3.789 -3.940 -6.525 1.00 0.39 N ATOM 433 CA GLY A 31 -5.137 -3.686 -6.046 1.00 0.40 C ATOM 434 C GLY A 31 -5.371 -4.287 -4.674 1.00 0.40 C ATOM 435 O GLY A 31 -5.082 -5.464 -4.454 1.00 0.49 O ATOM 0 H GLY A 31 -3.732 -4.536 -7.351 1.00 0.39 H new ATOM 0 HA2 GLY A 31 -5.312 -2.611 -6.006 1.00 0.40 H new ATOM 0 HA3 GLY A 31 -5.857 -4.100 -6.752 1.00 0.40 H new ATOM 439 N TYR A 32 -5.876 -3.485 -3.747 1.00 0.38 N ATOM 440 CA TYR A 32 -6.075 -3.947 -2.383 1.00 0.42 C ATOM 441 C TYR A 32 -7.474 -3.583 -1.895 1.00 0.42 C ATOM 442 O TYR A 32 -8.179 -2.809 -2.543 1.00 0.41 O ATOM 443 CB TYR A 32 -5.008 -3.333 -1.472 1.00 0.47 C ATOM 444 CG TYR A 32 -4.407 -4.310 -0.484 1.00 0.63 C ATOM 445 CD1 TYR A 32 -3.541 -5.308 -0.913 1.00 1.00 C ATOM 446 CD2 TYR A 32 -4.694 -4.232 0.875 1.00 0.97 C ATOM 447 CE1 TYR A 32 -2.980 -6.200 -0.021 1.00 1.29 C ATOM 448 CE2 TYR A 32 -4.137 -5.123 1.773 1.00 1.30 C ATOM 449 CZ TYR A 32 -3.282 -6.103 1.320 1.00 1.34 C ATOM 450 OH TYR A 32 -2.725 -6.988 2.213 1.00 1.75 O ATOM 0 H TYR A 32 -6.153 -2.518 -3.914 1.00 0.38 H new ATOM 0 HA TYR A 32 -5.980 -5.033 -2.356 1.00 0.42 H new ATOM 0 HB2 TYR A 32 -4.211 -2.920 -2.090 1.00 0.47 H new ATOM 0 HB3 TYR A 32 -5.449 -2.501 -0.923 1.00 0.47 H new ATOM 0 HD1 TYR A 32 -3.302 -5.387 -1.963 1.00 1.00 H new ATOM 0 HD2 TYR A 32 -5.362 -3.463 1.234 1.00 0.97 H new ATOM 0 HE1 TYR A 32 -2.308 -6.969 -0.372 1.00 1.29 H new ATOM 0 HE2 TYR A 32 -4.371 -5.051 2.825 1.00 1.30 H new ATOM 0 HH TYR A 32 -3.040 -6.781 3.118 1.00 1.75 H new ATOM 460 N PHE A 33 -7.861 -4.146 -0.749 1.00 0.48 N ATOM 461 CA PHE A 33 -9.189 -3.930 -0.170 1.00 0.54 C ATOM 462 C PHE A 33 -9.491 -2.444 -0.010 1.00 0.56 C ATOM 463 O PHE A 33 -8.982 -1.803 0.910 1.00 1.24 O ATOM 464 CB PHE A 33 -9.286 -4.603 1.204 1.00 0.64 C ATOM 465 CG PHE A 33 -8.992 -6.073 1.192 1.00 1.00 C ATOM 466 CD1 PHE A 33 -9.999 -6.992 0.942 1.00 1.18 C ATOM 467 CD2 PHE A 33 -7.709 -6.539 1.426 1.00 1.38 C ATOM 468 CE1 PHE A 33 -9.732 -8.346 0.925 1.00 1.63 C ATOM 469 CE2 PHE A 33 -7.438 -7.891 1.409 1.00 1.86 C ATOM 470 CZ PHE A 33 -8.445 -8.796 1.179 1.00 1.96 C ATOM 0 H PHE A 33 -7.265 -4.763 -0.197 1.00 0.48 H new ATOM 0 HA PHE A 33 -9.917 -4.368 -0.853 1.00 0.54 H new ATOM 0 HB2 PHE A 33 -8.593 -4.111 1.886 1.00 0.64 H new ATOM 0 HB3 PHE A 33 -10.289 -4.448 1.602 1.00 0.64 H new ATOM 0 HD1 PHE A 33 -11.005 -6.644 0.758 1.00 1.18 H new ATOM 0 HD2 PHE A 33 -6.913 -5.837 1.624 1.00 1.38 H new ATOM 0 HE1 PHE A 33 -10.522 -9.052 0.715 1.00 1.63 H new ATOM 0 HE2 PHE A 33 -6.430 -8.240 1.577 1.00 1.86 H new ATOM 0 HZ PHE A 33 -8.235 -9.855 1.196 1.00 1.96 H new ATOM 480 N LEU A 34 -10.308 -1.908 -0.916 1.00 0.56 N ATOM 481 CA LEU A 34 -10.731 -0.507 -0.867 1.00 0.53 C ATOM 482 C LEU A 34 -9.535 0.445 -0.920 1.00 0.43 C ATOM 483 O LEU A 34 -9.606 1.574 -0.430 1.00 0.49 O ATOM 484 CB LEU A 34 -11.557 -0.236 0.399 1.00 0.63 C ATOM 485 CG LEU A 34 -12.844 -1.052 0.528 1.00 0.92 C ATOM 486 CD1 LEU A 34 -13.564 -0.702 1.818 1.00 1.75 C ATOM 487 CD2 LEU A 34 -13.745 -0.809 -0.671 1.00 1.57 C ATOM 0 H LEU A 34 -10.695 -2.430 -1.702 1.00 0.56 H new ATOM 0 HA LEU A 34 -11.350 -0.324 -1.745 1.00 0.53 H new ATOM 0 HB2 LEU A 34 -10.932 -0.434 1.270 1.00 0.63 H new ATOM 0 HB3 LEU A 34 -11.814 0.823 0.425 1.00 0.63 H new ATOM 0 HG LEU A 34 -12.585 -2.111 0.555 1.00 0.92 H new ATOM 0 HD11 LEU A 34 -14.478 -1.291 1.896 1.00 1.75 H new ATOM 0 HD12 LEU A 34 -12.917 -0.922 2.667 1.00 1.75 H new ATOM 0 HD13 LEU A 34 -13.815 0.359 1.819 1.00 1.75 H new ATOM 0 HD21 LEU A 34 -14.657 -1.396 -0.566 1.00 1.57 H new ATOM 0 HD22 LEU A 34 -13.999 0.249 -0.727 1.00 1.57 H new ATOM 0 HD23 LEU A 34 -13.226 -1.106 -1.582 1.00 1.57 H new ATOM 499 N GLY A 35 -8.442 -0.006 -1.519 1.00 0.34 N ATOM 500 CA GLY A 35 -7.253 0.813 -1.577 1.00 0.34 C ATOM 501 C GLY A 35 -6.237 0.288 -2.564 1.00 0.28 C ATOM 502 O GLY A 35 -6.522 -0.630 -3.339 1.00 0.33 O ATOM 0 H GLY A 35 -8.359 -0.920 -1.963 1.00 0.34 H new ATOM 0 HA2 GLY A 35 -7.530 1.831 -1.852 1.00 0.34 H new ATOM 0 HA3 GLY A 35 -6.801 0.862 -0.586 1.00 0.34 H new ATOM 506 N ILE A 36 -5.047 0.857 -2.533 1.00 0.24 N ATOM 507 CA ILE A 36 -4.008 0.461 -3.457 1.00 0.23 C ATOM 508 C ILE A 36 -2.684 0.229 -2.727 1.00 0.22 C ATOM 509 O ILE A 36 -2.274 1.024 -1.883 1.00 0.26 O ATOM 510 CB ILE A 36 -3.836 1.507 -4.584 1.00 0.27 C ATOM 511 CG1 ILE A 36 -2.809 1.026 -5.608 1.00 0.29 C ATOM 512 CG2 ILE A 36 -3.436 2.864 -4.020 1.00 0.31 C ATOM 513 CD1 ILE A 36 -2.647 1.960 -6.786 1.00 0.37 C ATOM 0 H ILE A 36 -4.779 1.592 -1.879 1.00 0.24 H new ATOM 0 HA ILE A 36 -4.312 -0.480 -3.914 1.00 0.23 H new ATOM 0 HB ILE A 36 -4.797 1.624 -5.084 1.00 0.27 H new ATOM 0 HG12 ILE A 36 -1.845 0.906 -5.114 1.00 0.29 H new ATOM 0 HG13 ILE A 36 -3.105 0.042 -5.973 1.00 0.29 H new ATOM 0 HG21 ILE A 36 -3.323 3.578 -4.836 1.00 0.31 H new ATOM 0 HG22 ILE A 36 -4.208 3.215 -3.335 1.00 0.31 H new ATOM 0 HG23 ILE A 36 -2.491 2.771 -3.485 1.00 0.31 H new ATOM 0 HD11 ILE A 36 -1.903 1.555 -7.472 1.00 0.37 H new ATOM 0 HD12 ILE A 36 -3.601 2.061 -7.304 1.00 0.37 H new ATOM 0 HD13 ILE A 36 -2.321 2.938 -6.433 1.00 0.37 H new ATOM 525 N CYS A 37 -2.047 -0.886 -3.032 1.00 0.24 N ATOM 526 CA CYS A 37 -0.756 -1.223 -2.455 1.00 0.27 C ATOM 527 C CYS A 37 0.353 -0.726 -3.372 1.00 0.24 C ATOM 528 O CYS A 37 0.519 -1.228 -4.483 1.00 0.33 O ATOM 529 CB CYS A 37 -0.656 -2.742 -2.256 1.00 0.37 C ATOM 530 SG CYS A 37 0.917 -3.313 -1.535 1.00 1.11 S ATOM 0 H CYS A 37 -2.407 -1.583 -3.684 1.00 0.24 H new ATOM 0 HA CYS A 37 -0.650 -0.741 -1.483 1.00 0.27 H new ATOM 0 HB2 CYS A 37 -1.474 -3.065 -1.612 1.00 0.37 H new ATOM 0 HB3 CYS A 37 -0.797 -3.231 -3.220 1.00 0.37 H new ATOM 535 N CYS A 38 1.093 0.271 -2.918 1.00 0.23 N ATOM 536 CA CYS A 38 2.126 0.889 -3.739 1.00 0.25 C ATOM 537 C CYS A 38 3.516 0.420 -3.331 1.00 0.20 C ATOM 538 O CYS A 38 3.935 0.611 -2.190 1.00 0.21 O ATOM 539 CB CYS A 38 2.031 2.408 -3.632 1.00 0.35 C ATOM 540 SG CYS A 38 0.440 3.072 -4.205 1.00 1.14 S ATOM 0 H CYS A 38 0.999 0.672 -1.985 1.00 0.23 H new ATOM 0 HA CYS A 38 1.963 0.587 -4.774 1.00 0.25 H new ATOM 0 HB2 CYS A 38 2.187 2.702 -2.594 1.00 0.35 H new ATOM 0 HB3 CYS A 38 2.835 2.857 -4.215 1.00 0.35 H new ATOM 545 N TYR A 39 4.230 -0.185 -4.267 1.00 0.21 N ATOM 546 CA TYR A 39 5.552 -0.714 -3.983 1.00 0.21 C ATOM 547 C TYR A 39 6.588 -0.142 -4.951 1.00 0.25 C ATOM 548 O TYR A 39 6.246 0.297 -6.053 1.00 0.29 O ATOM 549 CB TYR A 39 5.547 -2.247 -4.035 1.00 0.24 C ATOM 550 CG TYR A 39 4.973 -2.839 -5.304 1.00 0.28 C ATOM 551 CD1 TYR A 39 5.719 -2.892 -6.478 1.00 0.36 C ATOM 552 CD2 TYR A 39 3.687 -3.362 -5.323 1.00 0.33 C ATOM 553 CE1 TYR A 39 5.195 -3.445 -7.630 1.00 0.45 C ATOM 554 CE2 TYR A 39 3.162 -3.917 -6.469 1.00 0.41 C ATOM 555 CZ TYR A 39 3.915 -3.957 -7.619 1.00 0.46 C ATOM 556 OH TYR A 39 3.381 -4.504 -8.762 1.00 0.57 O ATOM 0 H TYR A 39 3.916 -0.321 -5.228 1.00 0.21 H new ATOM 0 HA TYR A 39 5.828 -0.409 -2.974 1.00 0.21 H new ATOM 0 HB2 TYR A 39 6.570 -2.604 -3.915 1.00 0.24 H new ATOM 0 HB3 TYR A 39 4.977 -2.623 -3.186 1.00 0.24 H new ATOM 0 HD1 TYR A 39 6.723 -2.495 -6.488 1.00 0.36 H new ATOM 0 HD2 TYR A 39 3.089 -3.333 -4.424 1.00 0.33 H new ATOM 0 HE1 TYR A 39 5.785 -3.476 -8.534 1.00 0.45 H new ATOM 0 HE2 TYR A 39 2.160 -4.320 -6.464 1.00 0.41 H new ATOM 0 HH TYR A 39 2.448 -4.219 -8.856 1.00 0.57 H new ATOM 566 N PRO A 40 7.869 -0.111 -4.550 1.00 0.28 N ATOM 567 CA PRO A 40 8.319 -0.547 -3.216 1.00 0.27 C ATOM 568 C PRO A 40 7.796 0.365 -2.112 1.00 0.31 C ATOM 569 O PRO A 40 7.335 1.473 -2.382 1.00 0.48 O ATOM 570 CB PRO A 40 9.847 -0.434 -3.294 1.00 0.45 C ATOM 571 CG PRO A 40 10.163 -0.356 -4.746 1.00 0.46 C ATOM 572 CD PRO A 40 8.997 0.345 -5.374 1.00 0.36 C ATOM 0 HA PRO A 40 7.960 -1.548 -2.976 1.00 0.27 H new ATOM 0 HB2 PRO A 40 10.203 0.451 -2.766 1.00 0.45 H new ATOM 0 HB3 PRO A 40 10.329 -1.296 -2.833 1.00 0.45 H new ATOM 0 HG2 PRO A 40 11.089 0.193 -4.917 1.00 0.46 H new ATOM 0 HG3 PRO A 40 10.299 -1.350 -5.172 1.00 0.46 H new ATOM 0 HD2 PRO A 40 9.110 1.429 -5.343 1.00 0.36 H new ATOM 0 HD3 PRO A 40 8.873 0.068 -6.421 1.00 0.36 H new ATOM 580 N VAL A 41 7.845 -0.119 -0.877 1.00 0.32 N ATOM 581 CA VAL A 41 7.454 0.679 0.277 1.00 0.50 C ATOM 582 C VAL A 41 8.384 1.888 0.424 1.00 0.62 C ATOM 583 O VAL A 41 9.492 1.792 0.955 1.00 0.74 O ATOM 584 CB VAL A 41 7.428 -0.172 1.578 1.00 0.68 C ATOM 585 CG1 VAL A 41 8.746 -0.905 1.791 1.00 1.31 C ATOM 586 CG2 VAL A 41 7.091 0.691 2.788 1.00 1.13 C ATOM 0 H VAL A 41 8.153 -1.064 -0.649 1.00 0.32 H new ATOM 0 HA VAL A 41 6.439 1.041 0.111 1.00 0.50 H new ATOM 0 HB VAL A 41 6.645 -0.921 1.463 1.00 0.68 H new ATOM 0 HG11 VAL A 41 8.693 -1.490 2.709 1.00 1.31 H new ATOM 0 HG12 VAL A 41 8.933 -1.570 0.948 1.00 1.31 H new ATOM 0 HG13 VAL A 41 9.557 -0.181 1.869 1.00 1.31 H new ATOM 0 HG21 VAL A 41 7.079 0.072 3.685 1.00 1.13 H new ATOM 0 HG22 VAL A 41 7.842 1.474 2.897 1.00 1.13 H new ATOM 0 HG23 VAL A 41 6.110 1.146 2.649 1.00 1.13 H new