USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=14 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 132:sc= 1.24 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= 0.00157 USER MOD Single : A 13 TYR OH : rot 27:sc= 0.397 USER MOD Single : A 17 THR OG1 : rot -133:sc= 0.732 USER MOD Single : A 18 LYS NZ :NH3+ -173:sc=-9.98e-05 (180deg=-0.0769) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.101 USER MOD Single : A 22 SER OG : rot -38:sc= 0.2 USER MOD Single : A 23 ASN : amide:sc= -0.388 K(o=-0.39,f=-2.1!) USER MOD Single : A 26 TYR OH : rot 80:sc= 0.0737 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N THR A 2 -0.203 0.663 7.535 1.00 1.13 N ATOM 11 CA THR A 2 -0.708 -0.280 6.551 1.00 0.62 C ATOM 12 C THR A 2 0.399 -0.750 5.607 1.00 0.47 C ATOM 13 O THR A 2 0.596 -0.199 4.524 1.00 0.51 O ATOM 14 CB THR A 2 -1.867 0.337 5.744 1.00 0.67 C ATOM 15 OG1 THR A 2 -1.573 1.705 5.414 1.00 1.13 O ATOM 16 CG2 THR A 2 -3.161 0.266 6.536 1.00 1.00 C ATOM 0 HA THR A 2 -1.082 -1.148 7.094 1.00 0.62 H new ATOM 0 HB THR A 2 -1.985 -0.233 4.822 1.00 0.67 H new ATOM 0 HG1 THR A 2 -1.752 1.858 4.463 1.00 1.13 H new ATOM 0 HG21 THR A 2 -3.970 0.706 5.952 1.00 1.00 H new ATOM 0 HG22 THR A 2 -3.397 -0.775 6.755 1.00 1.00 H new ATOM 0 HG23 THR A 2 -3.047 0.817 7.470 1.00 1.00 H new ATOM 24 N THR A 3 1.129 -1.765 6.037 1.00 0.58 N ATOM 25 CA THR A 3 2.195 -2.340 5.235 1.00 0.55 C ATOM 26 C THR A 3 1.718 -3.644 4.591 1.00 0.43 C ATOM 27 O THR A 3 1.053 -4.453 5.241 1.00 0.53 O ATOM 28 CB THR A 3 3.429 -2.608 6.114 1.00 0.70 C ATOM 29 OG1 THR A 3 3.652 -1.482 6.977 1.00 1.12 O ATOM 30 CG2 THR A 3 4.667 -2.855 5.265 1.00 0.98 C ATOM 0 H THR A 3 1.001 -2.211 6.945 1.00 0.58 H new ATOM 0 HA THR A 3 2.467 -1.635 4.449 1.00 0.55 H new ATOM 0 HB THR A 3 3.241 -3.503 6.708 1.00 0.70 H new ATOM 0 HG1 THR A 3 4.437 -1.651 7.539 1.00 1.12 H new ATOM 0 HG21 THR A 3 5.522 -3.041 5.914 1.00 0.98 H new ATOM 0 HG22 THR A 3 4.502 -3.722 4.625 1.00 0.98 H new ATOM 0 HG23 THR A 3 4.865 -1.979 4.647 1.00 0.98 H new ATOM 38 N CYS A 4 2.039 -3.843 3.317 1.00 0.39 N ATOM 39 CA CYS A 4 1.557 -5.014 2.592 1.00 0.45 C ATOM 40 C CYS A 4 2.592 -5.509 1.585 1.00 0.38 C ATOM 41 O CYS A 4 3.392 -4.731 1.062 1.00 0.51 O ATOM 42 CB CYS A 4 0.243 -4.677 1.880 1.00 0.73 C ATOM 43 SG CYS A 4 0.327 -3.167 0.861 1.00 1.01 S ATOM 0 H CYS A 4 2.626 -3.215 2.768 1.00 0.39 H new ATOM 0 HA CYS A 4 1.384 -5.814 3.311 1.00 0.45 H new ATOM 0 HB2 CYS A 4 -0.042 -5.517 1.246 1.00 0.73 H new ATOM 0 HB3 CYS A 4 -0.544 -4.558 2.625 1.00 0.73 H new ATOM 48 N TYR A 5 2.590 -6.809 1.335 1.00 0.47 N ATOM 49 CA TYR A 5 3.450 -7.400 0.323 1.00 0.50 C ATOM 50 C TYR A 5 2.623 -7.816 -0.887 1.00 0.61 C ATOM 51 O TYR A 5 1.623 -8.516 -0.750 1.00 0.85 O ATOM 52 CB TYR A 5 4.186 -8.631 0.871 1.00 0.58 C ATOM 53 CG TYR A 5 5.281 -8.333 1.875 1.00 0.56 C ATOM 54 CD1 TYR A 5 4.996 -8.174 3.225 1.00 0.63 C ATOM 55 CD2 TYR A 5 6.605 -8.234 1.468 1.00 0.59 C ATOM 56 CE1 TYR A 5 5.998 -7.920 4.141 1.00 0.69 C ATOM 57 CE2 TYR A 5 7.614 -7.985 2.379 1.00 0.66 C ATOM 58 CZ TYR A 5 7.305 -7.828 3.713 1.00 0.70 C ATOM 59 OH TYR A 5 8.308 -7.579 4.622 1.00 0.81 O ATOM 0 H TYR A 5 1.997 -7.479 1.824 1.00 0.47 H new ATOM 0 HA TYR A 5 4.185 -6.650 0.032 1.00 0.50 H new ATOM 0 HB2 TYR A 5 3.457 -9.293 1.338 1.00 0.58 H new ATOM 0 HB3 TYR A 5 4.621 -9.177 0.034 1.00 0.58 H new ATOM 0 HD1 TYR A 5 3.974 -8.250 3.564 1.00 0.63 H new ATOM 0 HD2 TYR A 5 6.850 -8.353 0.423 1.00 0.59 H new ATOM 0 HE1 TYR A 5 5.759 -7.794 5.187 1.00 0.69 H new ATOM 0 HE2 TYR A 5 8.639 -7.914 2.047 1.00 0.66 H new ATOM 0 HH TYR A 5 9.170 -7.546 4.157 1.00 0.81 H new ATOM 69 N CYS A 6 3.026 -7.377 -2.067 1.00 0.51 N ATOM 70 CA CYS A 6 2.402 -7.846 -3.294 1.00 0.62 C ATOM 71 C CYS A 6 3.265 -8.955 -3.876 1.00 0.70 C ATOM 72 O CYS A 6 4.264 -8.693 -4.557 1.00 0.69 O ATOM 73 CB CYS A 6 2.227 -6.701 -4.300 1.00 0.61 C ATOM 74 SG CYS A 6 1.158 -7.119 -5.721 1.00 1.20 S ATOM 0 H CYS A 6 3.778 -6.701 -2.202 1.00 0.51 H new ATOM 0 HA CYS A 6 1.406 -8.230 -3.074 1.00 0.62 H new ATOM 0 HB2 CYS A 6 1.807 -5.838 -3.783 1.00 0.61 H new ATOM 0 HB3 CYS A 6 3.208 -6.404 -4.671 1.00 0.61 H new ATOM 79 N GLY A 7 2.901 -10.195 -3.571 1.00 0.85 N ATOM 80 CA GLY A 7 3.738 -11.316 -3.933 1.00 0.97 C ATOM 81 C GLY A 7 4.982 -11.357 -3.071 1.00 0.93 C ATOM 82 O GLY A 7 4.968 -11.921 -1.978 1.00 1.01 O ATOM 0 H GLY A 7 2.041 -10.441 -3.080 1.00 0.85 H new ATOM 0 HA2 GLY A 7 3.179 -12.245 -3.818 1.00 0.97 H new ATOM 0 HA3 GLY A 7 4.020 -11.241 -4.983 1.00 0.97 H new ATOM 86 N LYS A 8 6.051 -10.745 -3.553 1.00 0.91 N ATOM 87 CA LYS A 8 7.255 -10.584 -2.761 1.00 0.94 C ATOM 88 C LYS A 8 7.589 -9.111 -2.590 1.00 0.79 C ATOM 89 O LYS A 8 8.404 -8.748 -1.742 1.00 0.86 O ATOM 90 CB LYS A 8 8.446 -11.290 -3.408 1.00 1.16 C ATOM 91 CG LYS A 8 8.318 -12.801 -3.467 1.00 1.65 C ATOM 92 CD LYS A 8 9.604 -13.439 -3.963 1.00 2.18 C ATOM 93 CE LYS A 8 9.508 -14.953 -3.975 1.00 3.07 C ATOM 94 NZ LYS A 8 10.814 -15.593 -4.280 1.00 3.65 N ATOM 0 H LYS A 8 6.108 -10.351 -4.492 1.00 0.91 H new ATOM 0 HA LYS A 8 7.063 -11.034 -1.787 1.00 0.94 H new ATOM 0 HB2 LYS A 8 8.574 -10.908 -4.421 1.00 1.16 H new ATOM 0 HB3 LYS A 8 9.350 -11.035 -2.854 1.00 1.16 H new ATOM 0 HG2 LYS A 8 8.075 -13.187 -2.477 1.00 1.65 H new ATOM 0 HG3 LYS A 8 7.495 -13.074 -4.127 1.00 1.65 H new ATOM 0 HD2 LYS A 8 9.825 -13.080 -4.968 1.00 2.18 H new ATOM 0 HD3 LYS A 8 10.433 -13.131 -3.325 1.00 2.18 H new ATOM 0 HE2 LYS A 8 9.152 -15.301 -3.005 1.00 3.07 H new ATOM 0 HE3 LYS A 8 8.771 -15.263 -4.716 1.00 3.07 H new ATOM 0 HZ1 LYS A 8 10.703 -16.627 -4.278 1.00 3.65 H new ATOM 0 HZ2 LYS A 8 11.143 -15.282 -5.216 1.00 3.65 H new ATOM 0 HZ3 LYS A 8 11.512 -15.319 -3.559 1.00 3.65 H new ATOM 108 N THR A 9 6.957 -8.264 -3.388 1.00 0.66 N ATOM 109 CA THR A 9 7.299 -6.856 -3.405 1.00 0.55 C ATOM 110 C THR A 9 6.689 -6.134 -2.211 1.00 0.42 C ATOM 111 O THR A 9 5.465 -6.049 -2.080 1.00 0.42 O ATOM 112 CB THR A 9 6.826 -6.186 -4.702 1.00 0.55 C ATOM 113 OG1 THR A 9 6.926 -7.112 -5.794 1.00 0.72 O ATOM 114 CG2 THR A 9 7.675 -4.962 -5.002 1.00 0.50 C ATOM 0 H THR A 9 6.208 -8.528 -4.028 1.00 0.66 H new ATOM 0 HA THR A 9 8.385 -6.786 -3.348 1.00 0.55 H new ATOM 0 HB THR A 9 5.787 -5.880 -4.577 1.00 0.55 H new ATOM 0 HG1 THR A 9 6.621 -6.679 -6.619 1.00 0.72 H new ATOM 0 HG21 THR A 9 7.329 -4.496 -5.925 1.00 0.50 H new ATOM 0 HG22 THR A 9 7.589 -4.250 -4.182 1.00 0.50 H new ATOM 0 HG23 THR A 9 8.717 -5.261 -5.115 1.00 0.50 H new ATOM 122 N ILE A 10 7.549 -5.632 -1.337 1.00 0.39 N ATOM 123 CA ILE A 10 7.108 -4.902 -0.160 1.00 0.32 C ATOM 124 C ILE A 10 6.623 -3.500 -0.538 1.00 0.24 C ATOM 125 O ILE A 10 7.335 -2.730 -1.194 1.00 0.31 O ATOM 126 CB ILE A 10 8.234 -4.819 0.906 1.00 0.46 C ATOM 127 CG1 ILE A 10 7.787 -3.978 2.107 1.00 0.64 C ATOM 128 CG2 ILE A 10 9.518 -4.257 0.308 1.00 0.56 C ATOM 129 CD1 ILE A 10 6.583 -4.535 2.832 1.00 1.06 C ATOM 0 H ILE A 10 8.562 -5.718 -1.423 1.00 0.39 H new ATOM 0 HA ILE A 10 6.272 -5.450 0.275 1.00 0.32 H new ATOM 0 HB ILE A 10 8.438 -5.832 1.252 1.00 0.46 H new ATOM 0 HG12 ILE A 10 8.616 -3.897 2.810 1.00 0.64 H new ATOM 0 HG13 ILE A 10 7.558 -2.968 1.766 1.00 0.64 H new ATOM 0 HG21 ILE A 10 10.288 -4.211 1.078 1.00 0.56 H new ATOM 0 HG22 ILE A 10 9.854 -4.902 -0.503 1.00 0.56 H new ATOM 0 HG23 ILE A 10 9.331 -3.255 -0.079 1.00 0.56 H new ATOM 0 HD11 ILE A 10 6.329 -3.884 3.669 1.00 1.06 H new ATOM 0 HD12 ILE A 10 5.738 -4.590 2.145 1.00 1.06 H new ATOM 0 HD13 ILE A 10 6.813 -5.533 3.206 1.00 1.06 H new ATOM 141 N GLY A 11 5.400 -3.186 -0.140 1.00 0.22 N ATOM 142 CA GLY A 11 4.835 -1.891 -0.433 1.00 0.32 C ATOM 143 C GLY A 11 3.977 -1.375 0.699 1.00 0.28 C ATOM 144 O GLY A 11 3.872 -2.009 1.756 1.00 0.36 O ATOM 0 H GLY A 11 4.787 -3.811 0.384 1.00 0.22 H new ATOM 0 HA2 GLY A 11 5.639 -1.182 -0.630 1.00 0.32 H new ATOM 0 HA3 GLY A 11 4.236 -1.955 -1.341 1.00 0.32 H new ATOM 148 N ILE A 12 3.364 -0.230 0.480 1.00 0.25 N ATOM 149 CA ILE A 12 2.517 0.382 1.485 1.00 0.25 C ATOM 150 C ILE A 12 1.091 0.495 0.956 1.00 0.22 C ATOM 151 O ILE A 12 0.862 0.883 -0.194 1.00 0.22 O ATOM 152 CB ILE A 12 3.092 1.758 1.930 1.00 0.30 C ATOM 153 CG1 ILE A 12 2.284 2.386 3.084 1.00 0.33 C ATOM 154 CG2 ILE A 12 3.187 2.710 0.748 1.00 0.30 C ATOM 155 CD1 ILE A 12 1.052 3.166 2.659 1.00 0.29 C ATOM 0 H ILE A 12 3.437 0.298 -0.389 1.00 0.25 H new ATOM 0 HA ILE A 12 2.495 -0.249 2.373 1.00 0.25 H new ATOM 0 HB ILE A 12 4.097 1.578 2.311 1.00 0.30 H new ATOM 0 HG12 ILE A 12 1.975 1.592 3.765 1.00 0.33 H new ATOM 0 HG13 ILE A 12 2.940 3.051 3.646 1.00 0.33 H new ATOM 0 HG21 ILE A 12 3.591 3.666 1.082 1.00 0.30 H new ATOM 0 HG22 ILE A 12 3.843 2.284 -0.011 1.00 0.30 H new ATOM 0 HG23 ILE A 12 2.195 2.864 0.324 1.00 0.30 H new ATOM 0 HD11 ILE A 12 0.553 3.567 3.541 1.00 0.29 H new ATOM 0 HD12 ILE A 12 1.348 3.986 2.005 1.00 0.29 H new ATOM 0 HD13 ILE A 12 0.369 2.505 2.125 1.00 0.29 H new ATOM 167 N TYR A 13 0.142 0.113 1.795 1.00 0.24 N ATOM 168 CA TYR A 13 -1.262 0.085 1.427 1.00 0.23 C ATOM 169 C TYR A 13 -1.899 1.456 1.634 1.00 0.21 C ATOM 170 O TYR A 13 -2.202 1.850 2.762 1.00 0.26 O ATOM 171 CB TYR A 13 -1.971 -0.999 2.254 1.00 0.28 C ATOM 172 CG TYR A 13 -3.482 -0.946 2.238 1.00 0.32 C ATOM 173 CD1 TYR A 13 -4.204 -0.874 1.051 1.00 0.53 C ATOM 174 CD2 TYR A 13 -4.188 -0.971 3.433 1.00 0.49 C ATOM 175 CE1 TYR A 13 -5.586 -0.828 1.063 1.00 0.65 C ATOM 176 CE2 TYR A 13 -5.562 -0.927 3.451 1.00 0.61 C ATOM 177 CZ TYR A 13 -6.257 -0.855 2.267 1.00 0.64 C ATOM 178 OH TYR A 13 -7.629 -0.805 2.295 1.00 0.80 O ATOM 0 H TYR A 13 0.325 -0.187 2.753 1.00 0.24 H new ATOM 0 HA TYR A 13 -1.363 -0.157 0.369 1.00 0.23 H new ATOM 0 HB2 TYR A 13 -1.655 -1.976 1.887 1.00 0.28 H new ATOM 0 HB3 TYR A 13 -1.633 -0.922 3.287 1.00 0.28 H new ATOM 0 HD1 TYR A 13 -3.678 -0.854 0.108 1.00 0.53 H new ATOM 0 HD2 TYR A 13 -3.648 -1.026 4.366 1.00 0.49 H new ATOM 0 HE1 TYR A 13 -6.136 -0.771 0.135 1.00 0.65 H new ATOM 0 HE2 TYR A 13 -6.093 -0.949 4.391 1.00 0.61 H new ATOM 0 HH TYR A 13 -7.987 -1.181 1.464 1.00 0.80 H new ATOM 188 N TRP A 14 -2.071 2.181 0.539 1.00 0.20 N ATOM 189 CA TRP A 14 -2.724 3.478 0.570 1.00 0.20 C ATOM 190 C TRP A 14 -4.237 3.298 0.555 1.00 0.21 C ATOM 191 O TRP A 14 -4.820 2.917 -0.463 1.00 0.27 O ATOM 192 CB TRP A 14 -2.292 4.334 -0.628 1.00 0.23 C ATOM 193 CG TRP A 14 -0.861 4.769 -0.586 1.00 0.23 C ATOM 194 CD1 TRP A 14 0.221 4.102 -1.087 1.00 0.28 C ATOM 195 CD2 TRP A 14 -0.356 5.984 -0.022 1.00 0.28 C ATOM 196 NE1 TRP A 14 1.368 4.829 -0.862 1.00 0.31 N ATOM 197 CE2 TRP A 14 1.040 5.984 -0.207 1.00 0.31 C ATOM 198 CE3 TRP A 14 -0.947 7.069 0.628 1.00 0.35 C ATOM 199 CZ2 TRP A 14 1.852 7.033 0.226 1.00 0.40 C ATOM 200 CZ3 TRP A 14 -0.141 8.106 1.057 1.00 0.45 C ATOM 201 CH2 TRP A 14 1.244 8.081 0.858 1.00 0.47 C ATOM 0 H TRP A 14 -1.764 1.889 -0.389 1.00 0.20 H new ATOM 0 HA TRP A 14 -2.429 3.989 1.486 1.00 0.20 H new ATOM 0 HB2 TRP A 14 -2.462 3.769 -1.544 1.00 0.23 H new ATOM 0 HB3 TRP A 14 -2.928 5.218 -0.677 1.00 0.23 H new ATOM 0 HD1 TRP A 14 0.182 3.145 -1.586 1.00 0.28 H new ATOM 0 HE1 TRP A 14 2.310 4.551 -1.139 1.00 0.31 H new ATOM 0 HE3 TRP A 14 -2.014 7.097 0.792 1.00 0.35 H new ATOM 0 HZ2 TRP A 14 2.920 7.017 0.068 1.00 0.40 H new ATOM 0 HZ3 TRP A 14 -0.589 8.953 1.556 1.00 0.45 H new ATOM 0 HH2 TRP A 14 1.844 8.906 1.211 1.00 0.47 H new ATOM 212 N PHE A 15 -4.865 3.554 1.687 1.00 0.32 N ATOM 213 CA PHE A 15 -6.308 3.427 1.803 1.00 0.38 C ATOM 214 C PHE A 15 -6.964 4.788 1.612 1.00 0.41 C ATOM 215 O PHE A 15 -6.956 5.622 2.518 1.00 0.57 O ATOM 216 CB PHE A 15 -6.687 2.838 3.171 1.00 0.46 C ATOM 217 CG PHE A 15 -8.169 2.731 3.406 1.00 0.55 C ATOM 218 CD1 PHE A 15 -8.923 1.796 2.714 1.00 0.65 C ATOM 219 CD2 PHE A 15 -8.809 3.559 4.312 1.00 0.62 C ATOM 220 CE1 PHE A 15 -10.284 1.691 2.920 1.00 0.75 C ATOM 221 CE2 PHE A 15 -10.170 3.458 4.523 1.00 0.70 C ATOM 222 CZ PHE A 15 -10.907 2.544 3.854 1.00 0.75 C ATOM 0 H PHE A 15 -4.398 3.852 2.543 1.00 0.32 H new ATOM 0 HA PHE A 15 -6.665 2.750 1.027 1.00 0.38 H new ATOM 0 HB2 PHE A 15 -6.243 1.847 3.263 1.00 0.46 H new ATOM 0 HB3 PHE A 15 -6.250 3.457 3.954 1.00 0.46 H new ATOM 0 HD1 PHE A 15 -8.439 1.141 2.004 1.00 0.65 H new ATOM 0 HD2 PHE A 15 -8.237 4.293 4.860 1.00 0.62 H new ATOM 0 HE1 PHE A 15 -10.865 0.964 2.372 1.00 0.75 H new ATOM 0 HE2 PHE A 15 -10.651 4.117 5.231 1.00 0.70 H new ATOM 0 HZ PHE A 15 -11.969 2.467 4.034 1.00 0.75 H new ATOM 232 N GLY A 16 -7.501 5.019 0.424 1.00 0.50 N ATOM 233 CA GLY A 16 -8.179 6.268 0.149 1.00 0.60 C ATOM 234 C GLY A 16 -7.910 6.787 -1.246 1.00 0.65 C ATOM 235 O GLY A 16 -8.820 7.280 -1.915 1.00 1.07 O ATOM 0 H GLY A 16 -7.479 4.362 -0.356 1.00 0.50 H new ATOM 0 HA2 GLY A 16 -9.252 6.130 0.279 1.00 0.60 H new ATOM 0 HA3 GLY A 16 -7.863 7.015 0.877 1.00 0.60 H new ATOM 239 N THR A 17 -6.664 6.687 -1.689 1.00 0.46 N ATOM 240 CA THR A 17 -6.293 7.166 -3.011 1.00 0.47 C ATOM 241 C THR A 17 -6.301 6.023 -4.017 1.00 0.50 C ATOM 242 O THR A 17 -6.159 4.854 -3.653 1.00 0.57 O ATOM 243 CB THR A 17 -4.903 7.853 -3.013 1.00 0.48 C ATOM 244 OG1 THR A 17 -4.561 8.278 -4.342 1.00 0.56 O ATOM 245 CG2 THR A 17 -3.815 6.927 -2.485 1.00 0.47 C ATOM 0 H THR A 17 -5.897 6.280 -1.154 1.00 0.46 H new ATOM 0 HA THR A 17 -7.036 7.910 -3.300 1.00 0.47 H new ATOM 0 HB THR A 17 -4.967 8.718 -2.352 1.00 0.48 H new ATOM 0 HG1 THR A 17 -3.639 8.012 -4.543 1.00 0.56 H new ATOM 0 HG21 THR A 17 -2.856 7.445 -2.502 1.00 0.47 H new ATOM 0 HG22 THR A 17 -4.051 6.635 -1.462 1.00 0.47 H new ATOM 0 HG23 THR A 17 -3.758 6.038 -3.112 1.00 0.47 H new ATOM 253 N LYS A 18 -6.492 6.376 -5.277 1.00 0.58 N ATOM 254 CA LYS A 18 -6.488 5.408 -6.359 1.00 0.69 C ATOM 255 C LYS A 18 -5.161 5.473 -7.101 1.00 0.64 C ATOM 256 O LYS A 18 -4.901 4.679 -8.006 1.00 0.71 O ATOM 257 CB LYS A 18 -7.630 5.705 -7.340 1.00 0.91 C ATOM 258 CG LYS A 18 -7.423 6.985 -8.138 1.00 1.70 C ATOM 259 CD LYS A 18 -8.498 7.181 -9.197 1.00 2.32 C ATOM 260 CE LYS A 18 -8.193 8.376 -10.087 1.00 3.29 C ATOM 261 NZ LYS A 18 -8.135 9.649 -9.321 1.00 3.98 N ATOM 0 H LYS A 18 -6.653 7.337 -5.577 1.00 0.58 H new ATOM 0 HA LYS A 18 -6.626 4.412 -5.938 1.00 0.69 H new ATOM 0 HB2 LYS A 18 -7.733 4.868 -8.030 1.00 0.91 H new ATOM 0 HB3 LYS A 18 -8.566 5.778 -6.786 1.00 0.91 H new ATOM 0 HG2 LYS A 18 -7.423 7.838 -7.460 1.00 1.70 H new ATOM 0 HG3 LYS A 18 -6.444 6.959 -8.617 1.00 1.70 H new ATOM 0 HD2 LYS A 18 -8.576 6.282 -9.808 1.00 2.32 H new ATOM 0 HD3 LYS A 18 -9.465 7.323 -8.714 1.00 2.32 H new ATOM 0 HE2 LYS A 18 -7.241 8.216 -10.594 1.00 3.29 H new ATOM 0 HE3 LYS A 18 -8.957 8.454 -10.861 1.00 3.29 H new ATOM 0 HZ1 LYS A 18 -8.043 10.447 -9.981 1.00 3.98 H new ATOM 0 HZ2 LYS A 18 -9.006 9.759 -8.764 1.00 3.98 H new ATOM 0 HZ3 LYS A 18 -7.315 9.632 -8.682 1.00 3.98 H new ATOM 275 N THR A 19 -4.327 6.427 -6.715 1.00 0.62 N ATOM 276 CA THR A 19 -3.106 6.699 -7.442 1.00 0.69 C ATOM 277 C THR A 19 -1.896 6.663 -6.517 1.00 0.60 C ATOM 278 O THR A 19 -1.918 7.231 -5.427 1.00 0.89 O ATOM 279 CB THR A 19 -3.189 8.072 -8.136 1.00 0.84 C ATOM 280 OG1 THR A 19 -4.292 8.079 -9.056 1.00 1.60 O ATOM 281 CG2 THR A 19 -1.903 8.405 -8.877 1.00 1.50 C ATOM 0 H THR A 19 -4.478 7.024 -5.901 1.00 0.62 H new ATOM 0 HA THR A 19 -2.987 5.921 -8.196 1.00 0.69 H new ATOM 0 HB THR A 19 -3.338 8.830 -7.367 1.00 0.84 H new ATOM 0 HG1 THR A 19 -4.345 8.953 -9.496 1.00 1.60 H new ATOM 0 HG21 THR A 19 -2.000 9.381 -9.354 1.00 1.50 H new ATOM 0 HG22 THR A 19 -1.072 8.426 -8.172 1.00 1.50 H new ATOM 0 HG23 THR A 19 -1.714 7.647 -9.637 1.00 1.50 H new ATOM 289 N CYS A 20 -0.854 5.975 -6.957 1.00 0.60 N ATOM 290 CA CYS A 20 0.396 5.929 -6.222 1.00 0.62 C ATOM 291 C CYS A 20 1.102 7.277 -6.287 1.00 0.52 C ATOM 292 O CYS A 20 1.405 7.769 -7.374 1.00 0.65 O ATOM 293 CB CYS A 20 1.308 4.841 -6.790 1.00 0.87 C ATOM 294 SG CYS A 20 0.695 3.152 -6.523 1.00 0.91 S ATOM 0 H CYS A 20 -0.852 5.439 -7.825 1.00 0.60 H new ATOM 0 HA CYS A 20 0.172 5.697 -5.181 1.00 0.62 H new ATOM 0 HB2 CYS A 20 1.432 5.007 -7.860 1.00 0.87 H new ATOM 0 HB3 CYS A 20 2.295 4.935 -6.337 1.00 0.87 H new ATOM 299 N PRO A 21 1.358 7.888 -5.118 1.00 0.45 N ATOM 300 CA PRO A 21 2.058 9.175 -5.026 1.00 0.56 C ATOM 301 C PRO A 21 3.392 9.154 -5.772 1.00 0.71 C ATOM 302 O PRO A 21 4.360 8.517 -5.338 1.00 0.82 O ATOM 303 CB PRO A 21 2.273 9.355 -3.520 1.00 0.62 C ATOM 304 CG PRO A 21 1.192 8.550 -2.886 1.00 0.51 C ATOM 305 CD PRO A 21 0.975 7.373 -3.793 1.00 0.49 C ATOM 0 HA PRO A 21 1.493 9.989 -5.481 1.00 0.56 H new ATOM 0 HB2 PRO A 21 3.259 9.004 -3.216 1.00 0.62 H new ATOM 0 HB3 PRO A 21 2.206 10.404 -3.233 1.00 0.62 H new ATOM 0 HG2 PRO A 21 1.481 8.226 -1.886 1.00 0.51 H new ATOM 0 HG3 PRO A 21 0.279 9.136 -2.780 1.00 0.51 H new ATOM 0 HD2 PRO A 21 1.589 6.521 -3.500 1.00 0.49 H new ATOM 0 HD3 PRO A 21 -0.062 7.039 -3.776 1.00 0.49 H new ATOM 313 N SER A 22 3.437 9.861 -6.898 1.00 0.99 N ATOM 314 CA SER A 22 4.597 9.854 -7.779 1.00 1.26 C ATOM 315 C SER A 22 5.742 10.678 -7.200 1.00 1.32 C ATOM 316 O SER A 22 6.827 10.764 -7.774 1.00 1.83 O ATOM 317 CB SER A 22 4.201 10.369 -9.169 1.00 1.68 C ATOM 318 OG SER A 22 5.220 10.136 -10.125 1.00 2.07 O ATOM 0 H SER A 22 2.672 10.452 -7.223 1.00 0.99 H new ATOM 0 HA SER A 22 4.951 8.827 -7.871 1.00 1.26 H new ATOM 0 HB2 SER A 22 3.282 9.879 -9.490 1.00 1.68 H new ATOM 0 HB3 SER A 22 3.990 11.437 -9.115 1.00 1.68 H new ATOM 0 HG SER A 22 6.097 10.273 -9.709 1.00 2.07 H new ATOM 324 N ASN A 23 5.492 11.257 -6.043 1.00 1.04 N ATOM 325 CA ASN A 23 6.517 11.992 -5.309 1.00 1.20 C ATOM 326 C ASN A 23 7.381 11.020 -4.516 1.00 1.07 C ATOM 327 O ASN A 23 8.440 11.380 -4.010 1.00 1.27 O ATOM 328 CB ASN A 23 5.885 13.018 -4.364 1.00 1.39 C ATOM 329 CG ASN A 23 4.988 12.379 -3.317 1.00 1.32 C ATOM 330 OD1 ASN A 23 3.796 12.178 -3.548 1.00 1.83 O ATOM 331 ND2 ASN A 23 5.546 12.062 -2.157 1.00 1.61 N ATOM 0 H ASN A 23 4.582 11.235 -5.583 1.00 1.04 H new ATOM 0 HA ASN A 23 7.138 12.527 -6.028 1.00 1.20 H new ATOM 0 HB2 ASN A 23 6.674 13.581 -3.865 1.00 1.39 H new ATOM 0 HB3 ASN A 23 5.304 13.733 -4.947 1.00 1.39 H new ATOM 0 HD21 ASN A 23 4.984 11.637 -1.420 1.00 1.61 H new ATOM 0 HD22 ASN A 23 6.538 12.244 -2.002 1.00 1.61 H new ATOM 338 N ARG A 24 6.907 9.785 -4.403 1.00 0.95 N ATOM 339 CA ARG A 24 7.652 8.736 -3.722 1.00 1.02 C ATOM 340 C ARG A 24 8.563 8.015 -4.707 1.00 1.13 C ATOM 341 O ARG A 24 9.778 7.947 -4.520 1.00 1.71 O ATOM 342 CB ARG A 24 6.696 7.735 -3.071 1.00 1.06 C ATOM 343 CG ARG A 24 5.893 8.296 -1.909 1.00 1.42 C ATOM 344 CD ARG A 24 6.774 8.543 -0.696 1.00 1.41 C ATOM 345 NE ARG A 24 5.995 8.869 0.498 1.00 2.03 N ATOM 346 CZ ARG A 24 6.000 8.132 1.610 1.00 2.71 C ATOM 347 NH1 ARG A 24 6.721 7.016 1.663 1.00 3.19 N ATOM 348 NH2 ARG A 24 5.299 8.518 2.667 1.00 3.39 N ATOM 0 H ARG A 24 6.006 9.486 -4.776 1.00 0.95 H new ATOM 0 HA ARG A 24 8.261 9.196 -2.944 1.00 1.02 H new ATOM 0 HB2 ARG A 24 6.005 7.366 -3.829 1.00 1.06 H new ATOM 0 HB3 ARG A 24 7.271 6.878 -2.719 1.00 1.06 H new ATOM 0 HG2 ARG A 24 5.416 9.229 -2.211 1.00 1.42 H new ATOM 0 HG3 ARG A 24 5.096 7.601 -1.646 1.00 1.42 H new ATOM 0 HD2 ARG A 24 7.378 7.657 -0.502 1.00 1.41 H new ATOM 0 HD3 ARG A 24 7.464 9.359 -0.911 1.00 1.41 H new ATOM 0 HE ARG A 24 5.415 9.708 0.480 1.00 2.03 H new ATOM 0 HH11 ARG A 24 7.269 6.724 0.854 1.00 3.19 H new ATOM 0 HH12 ARG A 24 6.726 6.452 2.513 1.00 3.19 H new ATOM 0 HH21 ARG A 24 4.755 9.380 2.631 1.00 3.39 H new ATOM 0 HH22 ARG A 24 5.304 7.953 3.516 1.00 3.39 H new ATOM 362 N GLY A 25 7.968 7.507 -5.779 1.00 0.93 N ATOM 363 CA GLY A 25 8.730 6.795 -6.784 1.00 1.10 C ATOM 364 C GLY A 25 8.315 5.345 -6.902 1.00 0.81 C ATOM 365 O GLY A 25 9.134 4.481 -7.217 1.00 0.78 O ATOM 0 H GLY A 25 6.968 7.576 -5.970 1.00 0.93 H new ATOM 0 HA2 GLY A 25 8.602 7.286 -7.749 1.00 1.10 H new ATOM 0 HA3 GLY A 25 9.790 6.848 -6.537 1.00 1.10 H new ATOM 369 N TYR A 26 7.041 5.074 -6.641 1.00 0.71 N ATOM 370 CA TYR A 26 6.508 3.723 -6.741 1.00 0.50 C ATOM 371 C TYR A 26 6.596 3.225 -8.173 1.00 0.49 C ATOM 372 O TYR A 26 6.220 3.929 -9.112 1.00 0.71 O ATOM 373 CB TYR A 26 5.055 3.679 -6.260 1.00 0.51 C ATOM 374 CG TYR A 26 4.886 4.082 -4.814 1.00 0.93 C ATOM 375 CD1 TYR A 26 5.435 3.317 -3.795 1.00 1.52 C ATOM 376 CD2 TYR A 26 4.178 5.225 -4.469 1.00 1.20 C ATOM 377 CE1 TYR A 26 5.283 3.679 -2.472 1.00 2.35 C ATOM 378 CE2 TYR A 26 4.021 5.591 -3.148 1.00 2.02 C ATOM 379 CZ TYR A 26 4.578 4.816 -2.154 1.00 2.61 C ATOM 380 OH TYR A 26 4.428 5.181 -0.840 1.00 3.45 O ATOM 0 H TYR A 26 6.357 5.776 -6.358 1.00 0.71 H new ATOM 0 HA TYR A 26 7.106 3.072 -6.103 1.00 0.50 H new ATOM 0 HB2 TYR A 26 4.454 4.339 -6.885 1.00 0.51 H new ATOM 0 HB3 TYR A 26 4.666 2.670 -6.395 1.00 0.51 H new ATOM 0 HD1 TYR A 26 5.990 2.424 -4.041 1.00 1.52 H new ATOM 0 HD2 TYR A 26 3.744 5.837 -5.246 1.00 1.20 H new ATOM 0 HE1 TYR A 26 5.716 3.072 -1.690 1.00 2.35 H new ATOM 0 HE2 TYR A 26 3.464 6.481 -2.894 1.00 2.02 H new ATOM 0 HH TYR A 26 5.243 5.627 -0.529 1.00 3.45 H new ATOM 390 N THR A 27 7.092 2.012 -8.331 1.00 0.41 N ATOM 391 CA THR A 27 7.319 1.441 -9.644 1.00 0.53 C ATOM 392 C THR A 27 6.116 0.614 -10.084 1.00 0.45 C ATOM 393 O THR A 27 5.848 0.468 -11.278 1.00 0.67 O ATOM 394 CB THR A 27 8.584 0.563 -9.636 1.00 0.66 C ATOM 395 OG1 THR A 27 9.652 1.278 -8.997 1.00 1.18 O ATOM 396 CG2 THR A 27 9.003 0.186 -11.048 1.00 1.33 C ATOM 0 H THR A 27 7.347 1.398 -7.557 1.00 0.41 H new ATOM 0 HA THR A 27 7.460 2.258 -10.352 1.00 0.53 H new ATOM 0 HB THR A 27 8.363 -0.354 -9.090 1.00 0.66 H new ATOM 0 HG1 THR A 27 10.459 0.722 -8.988 1.00 1.18 H new ATOM 0 HG21 THR A 27 9.899 -0.434 -11.008 1.00 1.33 H new ATOM 0 HG22 THR A 27 8.199 -0.369 -11.530 1.00 1.33 H new ATOM 0 HG23 THR A 27 9.212 1.090 -11.619 1.00 1.33 H new ATOM 404 N GLY A 28 5.381 0.098 -9.112 1.00 0.29 N ATOM 405 CA GLY A 28 4.217 -0.703 -9.413 1.00 0.31 C ATOM 406 C GLY A 28 3.126 -0.520 -8.382 1.00 0.29 C ATOM 407 O GLY A 28 3.353 0.081 -7.329 1.00 0.35 O ATOM 0 H GLY A 28 5.572 0.221 -8.118 1.00 0.29 H new ATOM 0 HA2 GLY A 28 3.835 -0.433 -10.398 1.00 0.31 H new ATOM 0 HA3 GLY A 28 4.501 -1.754 -9.458 1.00 0.31 H new ATOM 411 N SER A 29 1.950 -1.049 -8.668 1.00 0.31 N ATOM 412 CA SER A 29 0.813 -0.887 -7.788 1.00 0.34 C ATOM 413 C SER A 29 0.014 -2.180 -7.675 1.00 0.37 C ATOM 414 O SER A 29 -0.277 -2.845 -8.671 1.00 0.52 O ATOM 415 CB SER A 29 -0.072 0.250 -8.287 1.00 0.43 C ATOM 416 OG SER A 29 -0.337 0.120 -9.673 1.00 0.96 O ATOM 0 H SER A 29 1.760 -1.596 -9.507 1.00 0.31 H new ATOM 0 HA SER A 29 1.181 -0.639 -6.793 1.00 0.34 H new ATOM 0 HB2 SER A 29 -1.011 0.254 -7.733 1.00 0.43 H new ATOM 0 HB3 SER A 29 0.416 1.206 -8.095 1.00 0.43 H new ATOM 0 HG SER A 29 -0.908 0.860 -9.968 1.00 0.96 H new ATOM 422 N CYS A 30 -0.330 -2.532 -6.450 1.00 0.34 N ATOM 423 CA CYS A 30 -1.078 -3.746 -6.185 1.00 0.40 C ATOM 424 C CYS A 30 -2.486 -3.385 -5.727 1.00 0.37 C ATOM 425 O CYS A 30 -2.673 -2.896 -4.610 1.00 0.43 O ATOM 426 CB CYS A 30 -0.367 -4.572 -5.109 1.00 0.55 C ATOM 427 SG CYS A 30 -0.661 -6.367 -5.208 1.00 1.01 S ATOM 0 H CYS A 30 -0.101 -1.989 -5.617 1.00 0.34 H new ATOM 0 HA CYS A 30 -1.140 -4.340 -7.097 1.00 0.40 H new ATOM 0 HB2 CYS A 30 0.705 -4.389 -5.179 1.00 0.55 H new ATOM 0 HB3 CYS A 30 -0.687 -4.219 -4.129 1.00 0.55 H new ATOM 432 N GLY A 31 -3.462 -3.591 -6.599 1.00 0.39 N ATOM 433 CA GLY A 31 -4.844 -3.303 -6.261 1.00 0.40 C ATOM 434 C GLY A 31 -5.292 -4.058 -5.030 1.00 0.40 C ATOM 435 O GLY A 31 -5.202 -5.284 -4.982 1.00 0.49 O ATOM 0 H GLY A 31 -3.322 -3.955 -7.541 1.00 0.39 H new ATOM 0 HA2 GLY A 31 -4.961 -2.232 -6.093 1.00 0.40 H new ATOM 0 HA3 GLY A 31 -5.486 -3.566 -7.102 1.00 0.40 H new ATOM 439 N TYR A 32 -5.771 -3.330 -4.033 1.00 0.38 N ATOM 440 CA TYR A 32 -6.100 -3.925 -2.753 1.00 0.42 C ATOM 441 C TYR A 32 -7.519 -3.537 -2.345 1.00 0.42 C ATOM 442 O TYR A 32 -8.144 -2.692 -2.990 1.00 0.41 O ATOM 443 CB TYR A 32 -5.082 -3.468 -1.701 1.00 0.47 C ATOM 444 CG TYR A 32 -4.885 -4.448 -0.562 1.00 0.63 C ATOM 445 CD1 TYR A 32 -4.114 -5.588 -0.738 1.00 1.00 C ATOM 446 CD2 TYR A 32 -5.462 -4.229 0.679 1.00 0.97 C ATOM 447 CE1 TYR A 32 -3.924 -6.488 0.296 1.00 1.29 C ATOM 448 CE2 TYR A 32 -5.277 -5.123 1.719 1.00 1.30 C ATOM 449 CZ TYR A 32 -4.508 -6.251 1.521 1.00 1.34 C ATOM 450 OH TYR A 32 -4.326 -7.146 2.553 1.00 1.75 O ATOM 0 H TYR A 32 -5.940 -2.326 -4.089 1.00 0.38 H new ATOM 0 HA TYR A 32 -6.056 -5.011 -2.832 1.00 0.42 H new ATOM 0 HB2 TYR A 32 -4.123 -3.298 -2.190 1.00 0.47 H new ATOM 0 HB3 TYR A 32 -5.405 -2.511 -1.291 1.00 0.47 H new ATOM 0 HD1 TYR A 32 -3.655 -5.776 -1.697 1.00 1.00 H new ATOM 0 HD2 TYR A 32 -6.065 -3.347 0.837 1.00 0.97 H new ATOM 0 HE1 TYR A 32 -3.321 -7.371 0.143 1.00 1.29 H new ATOM 0 HE2 TYR A 32 -5.732 -4.939 2.681 1.00 1.30 H new ATOM 0 HH TYR A 32 -4.804 -6.830 3.348 1.00 1.75 H new ATOM 460 N PHE A 33 -8.021 -4.164 -1.287 1.00 0.48 N ATOM 461 CA PHE A 33 -9.377 -3.923 -0.797 1.00 0.54 C ATOM 462 C PHE A 33 -9.625 -2.445 -0.526 1.00 0.56 C ATOM 463 O PHE A 33 -9.145 -1.906 0.470 1.00 1.24 O ATOM 464 CB PHE A 33 -9.629 -4.720 0.484 1.00 0.64 C ATOM 465 CG PHE A 33 -9.595 -6.208 0.287 1.00 1.00 C ATOM 466 CD1 PHE A 33 -10.720 -6.887 -0.152 1.00 1.18 C ATOM 467 CD2 PHE A 33 -8.440 -6.926 0.543 1.00 1.38 C ATOM 468 CE1 PHE A 33 -10.693 -8.253 -0.331 1.00 1.63 C ATOM 469 CE2 PHE A 33 -8.407 -8.293 0.365 1.00 1.86 C ATOM 470 CZ PHE A 33 -9.535 -8.959 -0.073 1.00 1.96 C ATOM 0 H PHE A 33 -7.501 -4.854 -0.744 1.00 0.48 H new ATOM 0 HA PHE A 33 -10.065 -4.249 -1.577 1.00 0.54 H new ATOM 0 HB2 PHE A 33 -8.880 -4.444 1.226 1.00 0.64 H new ATOM 0 HB3 PHE A 33 -10.600 -4.439 0.891 1.00 0.64 H new ATOM 0 HD1 PHE A 33 -11.628 -6.340 -0.356 1.00 1.18 H new ATOM 0 HD2 PHE A 33 -7.555 -6.410 0.886 1.00 1.38 H new ATOM 0 HE1 PHE A 33 -11.577 -8.771 -0.673 1.00 1.63 H new ATOM 0 HE2 PHE A 33 -7.500 -8.843 0.568 1.00 1.86 H new ATOM 0 HZ PHE A 33 -9.511 -10.030 -0.213 1.00 1.96 H new ATOM 480 N LEU A 34 -10.368 -1.806 -1.429 1.00 0.56 N ATOM 481 CA LEU A 34 -10.731 -0.391 -1.306 1.00 0.53 C ATOM 482 C LEU A 34 -9.495 0.498 -1.165 1.00 0.43 C ATOM 483 O LEU A 34 -9.553 1.569 -0.553 1.00 0.49 O ATOM 484 CB LEU A 34 -11.677 -0.160 -0.113 1.00 0.63 C ATOM 485 CG LEU A 34 -13.123 -0.655 -0.284 1.00 0.92 C ATOM 486 CD1 LEU A 34 -13.705 -0.165 -1.599 1.00 1.75 C ATOM 487 CD2 LEU A 34 -13.203 -2.172 -0.191 1.00 1.57 C ATOM 0 H LEU A 34 -10.737 -2.254 -2.268 1.00 0.56 H new ATOM 0 HA LEU A 34 -11.249 -0.117 -2.225 1.00 0.53 H new ATOM 0 HB2 LEU A 34 -11.249 -0.649 0.762 1.00 0.63 H new ATOM 0 HB3 LEU A 34 -11.704 0.909 0.100 1.00 0.63 H new ATOM 0 HG LEU A 34 -13.716 -0.241 0.531 1.00 0.92 H new ATOM 0 HD11 LEU A 34 -14.728 -0.526 -1.701 1.00 1.75 H new ATOM 0 HD12 LEU A 34 -13.701 0.925 -1.615 1.00 1.75 H new ATOM 0 HD13 LEU A 34 -13.103 -0.542 -2.426 1.00 1.75 H new ATOM 0 HD21 LEU A 34 -14.238 -2.490 -0.316 1.00 1.57 H new ATOM 0 HD22 LEU A 34 -12.589 -2.617 -0.974 1.00 1.57 H new ATOM 0 HD23 LEU A 34 -12.839 -2.496 0.784 1.00 1.57 H new ATOM 499 N GLY A 35 -8.381 0.056 -1.736 1.00 0.34 N ATOM 500 CA GLY A 35 -7.148 0.804 -1.629 1.00 0.34 C ATOM 501 C GLY A 35 -6.100 0.300 -2.595 1.00 0.28 C ATOM 502 O GLY A 35 -6.384 -0.553 -3.435 1.00 0.33 O ATOM 0 H GLY A 35 -8.312 -0.809 -2.272 1.00 0.34 H new ATOM 0 HA2 GLY A 35 -7.344 1.858 -1.823 1.00 0.34 H new ATOM 0 HA3 GLY A 35 -6.767 0.733 -0.610 1.00 0.34 H new ATOM 506 N ILE A 36 -4.885 0.808 -2.478 1.00 0.24 N ATOM 507 CA ILE A 36 -3.834 0.440 -3.404 1.00 0.23 C ATOM 508 C ILE A 36 -2.499 0.227 -2.685 1.00 0.22 C ATOM 509 O ILE A 36 -1.995 1.110 -1.995 1.00 0.26 O ATOM 510 CB ILE A 36 -3.700 1.505 -4.518 1.00 0.27 C ATOM 511 CG1 ILE A 36 -2.623 1.106 -5.528 1.00 0.29 C ATOM 512 CG2 ILE A 36 -3.409 2.883 -3.933 1.00 0.31 C ATOM 513 CD1 ILE A 36 -2.535 2.046 -6.708 1.00 0.37 C ATOM 0 H ILE A 36 -4.606 1.472 -1.756 1.00 0.24 H new ATOM 0 HA ILE A 36 -4.109 -0.509 -3.863 1.00 0.23 H new ATOM 0 HB ILE A 36 -4.655 1.559 -5.041 1.00 0.27 H new ATOM 0 HG12 ILE A 36 -1.657 1.074 -5.025 1.00 0.29 H new ATOM 0 HG13 ILE A 36 -2.828 0.098 -5.889 1.00 0.29 H new ATOM 0 HG21 ILE A 36 -3.320 3.610 -4.741 1.00 0.31 H new ATOM 0 HG22 ILE A 36 -4.223 3.176 -3.269 1.00 0.31 H new ATOM 0 HG23 ILE A 36 -2.476 2.850 -3.371 1.00 0.31 H new ATOM 0 HD11 ILE A 36 -1.752 1.706 -7.386 1.00 0.37 H new ATOM 0 HD12 ILE A 36 -3.490 2.060 -7.234 1.00 0.37 H new ATOM 0 HD13 ILE A 36 -2.300 3.050 -6.356 1.00 0.37 H new ATOM 525 N CYS A 37 -1.952 -0.969 -2.824 1.00 0.24 N ATOM 526 CA CYS A 37 -0.637 -1.279 -2.284 1.00 0.27 C ATOM 527 C CYS A 37 0.449 -0.824 -3.248 1.00 0.24 C ATOM 528 O CYS A 37 0.788 -1.526 -4.198 1.00 0.33 O ATOM 529 CB CYS A 37 -0.504 -2.779 -2.017 1.00 0.37 C ATOM 530 SG CYS A 37 -1.225 -3.338 -0.439 1.00 1.11 S ATOM 0 H CYS A 37 -2.401 -1.746 -3.309 1.00 0.24 H new ATOM 0 HA CYS A 37 -0.520 -0.746 -1.340 1.00 0.27 H new ATOM 0 HB2 CYS A 37 -0.981 -3.323 -2.832 1.00 0.37 H new ATOM 0 HB3 CYS A 37 0.553 -3.045 -2.032 1.00 0.37 H new ATOM 535 N CYS A 38 0.986 0.355 -3.007 1.00 0.23 N ATOM 536 CA CYS A 38 1.999 0.916 -3.883 1.00 0.25 C ATOM 537 C CYS A 38 3.386 0.438 -3.485 1.00 0.20 C ATOM 538 O CYS A 38 3.767 0.500 -2.314 1.00 0.21 O ATOM 539 CB CYS A 38 1.919 2.439 -3.858 1.00 0.35 C ATOM 540 SG CYS A 38 0.358 3.090 -4.524 1.00 1.14 S ATOM 0 H CYS A 38 0.739 0.945 -2.212 1.00 0.23 H new ATOM 0 HA CYS A 38 1.812 0.572 -4.900 1.00 0.25 H new ATOM 0 HB2 CYS A 38 2.040 2.785 -2.832 1.00 0.35 H new ATOM 0 HB3 CYS A 38 2.750 2.849 -4.433 1.00 0.35 H new ATOM 545 N TYR A 39 4.138 -0.050 -4.462 1.00 0.21 N ATOM 546 CA TYR A 39 5.459 -0.596 -4.200 1.00 0.21 C ATOM 547 C TYR A 39 6.469 -0.107 -5.233 1.00 0.25 C ATOM 548 O TYR A 39 6.099 0.309 -6.333 1.00 0.29 O ATOM 549 CB TYR A 39 5.407 -2.130 -4.180 1.00 0.24 C ATOM 550 CG TYR A 39 4.839 -2.768 -5.434 1.00 0.28 C ATOM 551 CD1 TYR A 39 5.629 -2.944 -6.562 1.00 0.36 C ATOM 552 CD2 TYR A 39 3.509 -3.169 -5.499 1.00 0.33 C ATOM 553 CE1 TYR A 39 5.112 -3.505 -7.715 1.00 0.45 C ATOM 554 CE2 TYR A 39 2.987 -3.726 -6.650 1.00 0.41 C ATOM 555 CZ TYR A 39 3.804 -3.982 -7.713 1.00 0.46 C ATOM 556 OH TYR A 39 3.277 -4.446 -8.901 1.00 0.57 O ATOM 0 H TYR A 39 3.855 -0.078 -5.441 1.00 0.21 H new ATOM 0 HA TYR A 39 5.784 -0.245 -3.221 1.00 0.21 H new ATOM 0 HB2 TYR A 39 6.416 -2.511 -4.022 1.00 0.24 H new ATOM 0 HB3 TYR A 39 4.809 -2.447 -3.326 1.00 0.24 H new ATOM 0 HD1 TYR A 39 6.664 -2.638 -6.538 1.00 0.36 H new ATOM 0 HD2 TYR A 39 2.874 -3.043 -4.635 1.00 0.33 H new ATOM 0 HE1 TYR A 39 5.716 -3.572 -8.608 1.00 0.45 H new ATOM 0 HE2 TYR A 39 1.934 -3.959 -6.709 1.00 0.41 H new ATOM 0 HH TYR A 39 2.357 -4.749 -8.754 1.00 0.57 H new ATOM 566 N PRO A 40 7.766 -0.126 -4.891 1.00 0.28 N ATOM 567 CA PRO A 40 8.250 -0.531 -3.569 1.00 0.27 C ATOM 568 C PRO A 40 8.035 0.565 -2.534 1.00 0.31 C ATOM 569 O PRO A 40 8.011 1.753 -2.871 1.00 0.48 O ATOM 570 CB PRO A 40 9.753 -0.771 -3.788 1.00 0.45 C ATOM 571 CG PRO A 40 9.978 -0.639 -5.259 1.00 0.46 C ATOM 572 CD PRO A 40 8.874 0.233 -5.772 1.00 0.36 C ATOM 0 HA PRO A 40 7.723 -1.406 -3.189 1.00 0.27 H new ATOM 0 HB2 PRO A 40 10.349 -0.045 -3.235 1.00 0.45 H new ATOM 0 HB3 PRO A 40 10.046 -1.760 -3.435 1.00 0.45 H new ATOM 0 HG2 PRO A 40 10.952 -0.196 -5.466 1.00 0.46 H new ATOM 0 HG3 PRO A 40 9.962 -1.615 -5.745 1.00 0.46 H new ATOM 0 HD2 PRO A 40 9.124 1.291 -5.701 1.00 0.36 H new ATOM 0 HD3 PRO A 40 8.646 0.029 -6.818 1.00 0.36 H new ATOM 580 N VAL A 41 7.863 0.160 -1.282 1.00 0.32 N ATOM 581 CA VAL A 41 7.630 1.107 -0.199 1.00 0.50 C ATOM 582 C VAL A 41 8.862 1.987 0.039 1.00 0.62 C ATOM 583 O VAL A 41 9.820 1.601 0.707 1.00 0.74 O ATOM 584 CB VAL A 41 7.197 0.393 1.109 1.00 0.68 C ATOM 585 CG1 VAL A 41 8.216 -0.650 1.541 1.00 1.31 C ATOM 586 CG2 VAL A 41 6.953 1.404 2.219 1.00 1.13 C ATOM 0 H VAL A 41 7.880 -0.818 -0.991 1.00 0.32 H new ATOM 0 HA VAL A 41 6.806 1.751 -0.506 1.00 0.50 H new ATOM 0 HB VAL A 41 6.261 -0.128 0.906 1.00 0.68 H new ATOM 0 HG11 VAL A 41 7.879 -1.129 2.460 1.00 1.31 H new ATOM 0 HG12 VAL A 41 8.322 -1.401 0.758 1.00 1.31 H new ATOM 0 HG13 VAL A 41 9.178 -0.168 1.715 1.00 1.31 H new ATOM 0 HG21 VAL A 41 6.650 0.882 3.127 1.00 1.13 H new ATOM 0 HG22 VAL A 41 7.869 1.963 2.410 1.00 1.13 H new ATOM 0 HG23 VAL A 41 6.164 2.093 1.917 1.00 1.13 H new