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 142:sc= 1.2 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+ 166:sc= -0.0269 (180deg=-0.346) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 31:sc= 1.17 USER MOD Single : A 17 THR OG1 : rot -133:sc= 0.703 USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= 1.23 (180deg=1.1) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.927 K(o=-0.93,f=-1.6) USER MOD Single : A 26 TYR OH : rot 150:sc= 0.284 USER MOD Single : A 27 THR OG1 : rot -24:sc= 0.212 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 1.768 1.650 6.308 1.00 1.13 N ATOM 11 CA THR A 2 0.913 0.482 6.221 1.00 0.62 C ATOM 12 C THR A 2 1.570 -0.605 5.377 1.00 0.47 C ATOM 13 O THR A 2 1.799 -0.429 4.179 1.00 0.51 O ATOM 14 CB THR A 2 -0.450 0.864 5.630 1.00 0.67 C ATOM 15 OG1 THR A 2 -0.308 2.055 4.842 1.00 1.13 O ATOM 16 CG2 THR A 2 -1.477 1.092 6.728 1.00 1.00 C ATOM 0 HA THR A 2 0.762 0.091 7.227 1.00 0.62 H new ATOM 0 HB THR A 2 -0.800 0.044 5.003 1.00 0.67 H new ATOM 0 HG1 THR A 2 -0.875 1.990 4.045 1.00 1.13 H new ATOM 0 HG21 THR A 2 -2.434 1.361 6.281 1.00 1.00 H new ATOM 0 HG22 THR A 2 -1.594 0.179 7.312 1.00 1.00 H new ATOM 0 HG23 THR A 2 -1.141 1.899 7.379 1.00 1.00 H new ATOM 24 N THR A 3 1.865 -1.724 6.019 1.00 0.58 N ATOM 25 CA THR A 3 2.631 -2.792 5.404 1.00 0.55 C ATOM 26 C THR A 3 1.786 -3.588 4.413 1.00 0.43 C ATOM 27 O THR A 3 0.712 -4.086 4.749 1.00 0.53 O ATOM 28 CB THR A 3 3.197 -3.734 6.488 1.00 0.70 C ATOM 29 OG1 THR A 3 3.909 -2.966 7.470 1.00 1.12 O ATOM 30 CG2 THR A 3 4.132 -4.773 5.885 1.00 0.98 C ATOM 0 H THR A 3 1.580 -1.916 6.979 1.00 0.58 H new ATOM 0 HA THR A 3 3.455 -2.336 4.855 1.00 0.55 H new ATOM 0 HB THR A 3 2.360 -4.255 6.954 1.00 0.70 H new ATOM 0 HG1 THR A 3 4.266 -3.565 8.158 1.00 1.12 H new ATOM 0 HG21 THR A 3 4.514 -5.421 6.674 1.00 0.98 H new ATOM 0 HG22 THR A 3 3.588 -5.372 5.155 1.00 0.98 H new ATOM 0 HG23 THR A 3 4.965 -4.271 5.393 1.00 0.98 H new ATOM 38 N CYS A 4 2.273 -3.683 3.186 1.00 0.39 N ATOM 39 CA CYS A 4 1.596 -4.442 2.152 1.00 0.45 C ATOM 40 C CYS A 4 2.621 -5.232 1.338 1.00 0.38 C ATOM 41 O CYS A 4 3.789 -4.855 1.280 1.00 0.51 O ATOM 42 CB CYS A 4 0.811 -3.483 1.255 1.00 0.73 C ATOM 43 SG CYS A 4 -0.086 -4.286 -0.104 1.00 1.01 S ATOM 0 H CYS A 4 3.140 -3.240 2.883 1.00 0.39 H new ATOM 0 HA CYS A 4 0.900 -5.148 2.605 1.00 0.45 H new ATOM 0 HB2 CYS A 4 0.098 -2.933 1.869 1.00 0.73 H new ATOM 0 HB3 CYS A 4 1.501 -2.751 0.835 1.00 0.73 H new ATOM 48 N TYR A 5 2.199 -6.333 0.729 1.00 0.47 N ATOM 49 CA TYR A 5 3.113 -7.168 -0.045 1.00 0.50 C ATOM 50 C TYR A 5 2.519 -7.546 -1.393 1.00 0.61 C ATOM 51 O TYR A 5 1.393 -8.041 -1.478 1.00 0.85 O ATOM 52 CB TYR A 5 3.476 -8.444 0.715 1.00 0.58 C ATOM 53 CG TYR A 5 4.401 -8.231 1.890 1.00 0.56 C ATOM 54 CD1 TYR A 5 5.748 -7.955 1.695 1.00 0.59 C ATOM 55 CD2 TYR A 5 3.923 -8.294 3.193 1.00 0.63 C ATOM 56 CE1 TYR A 5 6.592 -7.745 2.767 1.00 0.66 C ATOM 57 CE2 TYR A 5 4.763 -8.087 4.269 1.00 0.69 C ATOM 58 CZ TYR A 5 6.109 -7.862 4.049 1.00 0.70 C ATOM 59 OH TYR A 5 6.933 -7.599 5.124 1.00 0.81 O ATOM 0 H TYR A 5 1.236 -6.668 0.755 1.00 0.47 H new ATOM 0 HA TYR A 5 4.014 -6.577 -0.208 1.00 0.50 H new ATOM 0 HB2 TYR A 5 2.559 -8.913 1.071 1.00 0.58 H new ATOM 0 HB3 TYR A 5 3.944 -9.144 0.022 1.00 0.58 H new ATOM 0 HD1 TYR A 5 6.141 -7.904 0.690 1.00 0.59 H new ATOM 0 HD2 TYR A 5 2.879 -8.508 3.367 1.00 0.63 H new ATOM 0 HE1 TYR A 5 7.628 -7.490 2.599 1.00 0.66 H new ATOM 0 HE2 TYR A 5 4.371 -8.101 5.275 1.00 0.69 H new ATOM 0 HH TYR A 5 6.434 -7.728 5.958 1.00 0.81 H new ATOM 69 N CYS A 6 3.289 -7.317 -2.440 1.00 0.51 N ATOM 70 CA CYS A 6 2.922 -7.758 -3.773 1.00 0.62 C ATOM 71 C CYS A 6 3.884 -8.849 -4.222 1.00 0.70 C ATOM 72 O CYS A 6 5.028 -8.573 -4.588 1.00 0.69 O ATOM 73 CB CYS A 6 2.931 -6.583 -4.753 1.00 0.61 C ATOM 74 SG CYS A 6 1.637 -5.344 -4.423 1.00 1.20 S ATOM 0 H CYS A 6 4.180 -6.824 -2.392 1.00 0.51 H new ATOM 0 HA CYS A 6 1.910 -8.162 -3.754 1.00 0.62 H new ATOM 0 HB2 CYS A 6 3.906 -6.097 -4.714 1.00 0.61 H new ATOM 0 HB3 CYS A 6 2.806 -6.965 -5.766 1.00 0.61 H new ATOM 79 N GLY A 7 3.423 -10.093 -4.158 1.00 0.85 N ATOM 80 CA GLY A 7 4.283 -11.222 -4.436 1.00 0.97 C ATOM 81 C GLY A 7 5.283 -11.431 -3.321 1.00 0.93 C ATOM 82 O GLY A 7 5.039 -12.194 -2.387 1.00 1.01 O ATOM 0 H GLY A 7 2.463 -10.338 -3.917 1.00 0.85 H new ATOM 0 HA2 GLY A 7 3.679 -12.121 -4.561 1.00 0.97 H new ATOM 0 HA3 GLY A 7 4.810 -11.059 -5.376 1.00 0.97 H new ATOM 86 N LYS A 8 6.404 -10.739 -3.416 1.00 0.91 N ATOM 87 CA LYS A 8 7.406 -10.741 -2.368 1.00 0.94 C ATOM 88 C LYS A 8 7.941 -9.332 -2.159 1.00 0.79 C ATOM 89 O LYS A 8 8.794 -9.097 -1.299 1.00 0.86 O ATOM 90 CB LYS A 8 8.549 -11.696 -2.720 1.00 1.16 C ATOM 91 CG LYS A 8 9.160 -11.422 -4.080 1.00 1.65 C ATOM 92 CD LYS A 8 10.402 -12.257 -4.327 1.00 2.18 C ATOM 93 CE LYS A 8 10.929 -12.050 -5.734 1.00 3.07 C ATOM 94 NZ LYS A 8 11.056 -10.608 -6.071 1.00 3.65 N ATOM 0 H LYS A 8 6.644 -10.161 -4.221 1.00 0.91 H new ATOM 0 HA LYS A 8 6.944 -11.085 -1.443 1.00 0.94 H new ATOM 0 HB2 LYS A 8 9.325 -11.620 -1.958 1.00 1.16 H new ATOM 0 HB3 LYS A 8 8.178 -12.721 -2.695 1.00 1.16 H new ATOM 0 HG2 LYS A 8 8.424 -11.630 -4.856 1.00 1.65 H new ATOM 0 HG3 LYS A 8 9.414 -10.365 -4.157 1.00 1.65 H new ATOM 0 HD2 LYS A 8 11.173 -11.990 -3.604 1.00 2.18 H new ATOM 0 HD3 LYS A 8 10.172 -13.311 -4.173 1.00 2.18 H new ATOM 0 HE2 LYS A 8 11.901 -12.533 -5.832 1.00 3.07 H new ATOM 0 HE3 LYS A 8 10.260 -12.532 -6.447 1.00 3.07 H new ATOM 0 HZ1 LYS A 8 11.631 -10.502 -6.931 1.00 3.65 H new ATOM 0 HZ2 LYS A 8 10.111 -10.205 -6.235 1.00 3.65 H new ATOM 0 HZ3 LYS A 8 11.514 -10.107 -5.284 1.00 3.65 H new ATOM 108 N THR A 9 7.427 -8.395 -2.945 1.00 0.66 N ATOM 109 CA THR A 9 7.863 -7.016 -2.885 1.00 0.55 C ATOM 110 C THR A 9 7.093 -6.262 -1.806 1.00 0.42 C ATOM 111 O THR A 9 5.860 -6.252 -1.806 1.00 0.42 O ATOM 112 CB THR A 9 7.659 -6.321 -4.244 1.00 0.55 C ATOM 113 OG1 THR A 9 8.098 -7.190 -5.300 1.00 0.72 O ATOM 114 CG2 THR A 9 8.425 -5.006 -4.305 1.00 0.50 C ATOM 0 H THR A 9 6.700 -8.574 -3.637 1.00 0.66 H new ATOM 0 HA THR A 9 8.925 -7.008 -2.640 1.00 0.55 H new ATOM 0 HB THR A 9 6.598 -6.103 -4.365 1.00 0.55 H new ATOM 0 HG1 THR A 9 7.966 -6.747 -6.164 1.00 0.72 H new ATOM 0 HG21 THR A 9 8.264 -4.536 -5.275 1.00 0.50 H new ATOM 0 HG22 THR A 9 8.071 -4.342 -3.516 1.00 0.50 H new ATOM 0 HG23 THR A 9 9.489 -5.198 -4.167 1.00 0.50 H new ATOM 122 N ILE A 10 7.821 -5.649 -0.887 1.00 0.39 N ATOM 123 CA ILE A 10 7.206 -4.898 0.197 1.00 0.32 C ATOM 124 C ILE A 10 6.767 -3.511 -0.282 1.00 0.24 C ATOM 125 O ILE A 10 7.569 -2.719 -0.786 1.00 0.31 O ATOM 126 CB ILE A 10 8.159 -4.787 1.416 1.00 0.46 C ATOM 127 CG1 ILE A 10 7.616 -3.814 2.468 1.00 0.64 C ATOM 128 CG2 ILE A 10 9.555 -4.378 0.978 1.00 0.56 C ATOM 129 CD1 ILE A 10 6.331 -4.269 3.120 1.00 1.06 C ATOM 0 H ILE A 10 8.841 -5.656 -0.870 1.00 0.39 H new ATOM 0 HA ILE A 10 6.319 -5.443 0.519 1.00 0.32 H new ATOM 0 HB ILE A 10 8.218 -5.774 1.875 1.00 0.46 H new ATOM 0 HG12 ILE A 10 8.372 -3.670 3.240 1.00 0.64 H new ATOM 0 HG13 ILE A 10 7.450 -2.844 2.000 1.00 0.64 H new ATOM 0 HG21 ILE A 10 10.204 -4.307 1.851 1.00 0.56 H new ATOM 0 HG22 ILE A 10 9.953 -5.123 0.289 1.00 0.56 H new ATOM 0 HG23 ILE A 10 9.511 -3.410 0.479 1.00 0.56 H new ATOM 0 HD11 ILE A 10 6.012 -3.527 3.852 1.00 1.06 H new ATOM 0 HD12 ILE A 10 5.558 -4.385 2.360 1.00 1.06 H new ATOM 0 HD13 ILE A 10 6.495 -5.224 3.619 1.00 1.06 H new ATOM 141 N GLY A 11 5.481 -3.240 -0.138 1.00 0.22 N ATOM 142 CA GLY A 11 4.928 -1.971 -0.548 1.00 0.32 C ATOM 143 C GLY A 11 4.088 -1.348 0.544 1.00 0.28 C ATOM 144 O GLY A 11 3.991 -1.892 1.649 1.00 0.36 O ATOM 0 H GLY A 11 4.802 -3.888 0.262 1.00 0.22 H new ATOM 0 HA2 GLY A 11 5.737 -1.292 -0.817 1.00 0.32 H new ATOM 0 HA3 GLY A 11 4.319 -2.111 -1.441 1.00 0.32 H new ATOM 148 N ILE A 12 3.470 -0.221 0.237 1.00 0.25 N ATOM 149 CA ILE A 12 2.676 0.500 1.216 1.00 0.25 C ATOM 150 C ILE A 12 1.210 0.542 0.781 1.00 0.22 C ATOM 151 O ILE A 12 0.890 0.799 -0.384 1.00 0.22 O ATOM 152 CB ILE A 12 3.256 1.924 1.453 1.00 0.30 C ATOM 153 CG1 ILE A 12 2.532 2.668 2.595 1.00 0.33 C ATOM 154 CG2 ILE A 12 3.227 2.739 0.171 1.00 0.30 C ATOM 155 CD1 ILE A 12 1.267 3.401 2.185 1.00 0.29 C ATOM 0 H ILE A 12 3.503 0.215 -0.684 1.00 0.25 H new ATOM 0 HA ILE A 12 2.722 -0.027 2.169 1.00 0.25 H new ATOM 0 HB ILE A 12 4.294 1.800 1.762 1.00 0.30 H new ATOM 0 HG12 ILE A 12 2.280 1.949 3.374 1.00 0.33 H new ATOM 0 HG13 ILE A 12 3.223 3.386 3.036 1.00 0.33 H new ATOM 0 HG21 ILE A 12 3.637 3.731 0.361 1.00 0.30 H new ATOM 0 HG22 ILE A 12 3.824 2.239 -0.592 1.00 0.30 H new ATOM 0 HG23 ILE A 12 2.198 2.833 -0.177 1.00 0.30 H new ATOM 0 HD11 ILE A 12 0.832 3.891 3.056 1.00 0.29 H new ATOM 0 HD12 ILE A 12 1.509 4.149 1.430 1.00 0.29 H new ATOM 0 HD13 ILE A 12 0.551 2.689 1.774 1.00 0.29 H new ATOM 167 N TYR A 13 0.331 0.255 1.725 1.00 0.24 N ATOM 168 CA TYR A 13 -1.101 0.196 1.467 1.00 0.23 C ATOM 169 C TYR A 13 -1.757 1.563 1.675 1.00 0.21 C ATOM 170 O TYR A 13 -1.990 1.990 2.808 1.00 0.26 O ATOM 171 CB TYR A 13 -1.725 -0.873 2.376 1.00 0.28 C ATOM 172 CG TYR A 13 -3.233 -0.804 2.516 1.00 0.32 C ATOM 173 CD1 TYR A 13 -4.075 -0.919 1.414 1.00 0.53 C ATOM 174 CD2 TYR A 13 -3.812 -0.622 3.765 1.00 0.49 C ATOM 175 CE1 TYR A 13 -5.451 -0.854 1.562 1.00 0.65 C ATOM 176 CE2 TYR A 13 -5.177 -0.559 3.918 1.00 0.61 C ATOM 177 CZ TYR A 13 -5.993 -0.674 2.818 1.00 0.64 C ATOM 178 OH TYR A 13 -7.357 -0.601 2.980 1.00 0.80 O ATOM 0 H TYR A 13 0.587 0.056 2.692 1.00 0.24 H new ATOM 0 HA TYR A 13 -1.272 -0.077 0.426 1.00 0.23 H new ATOM 0 HB2 TYR A 13 -1.457 -1.856 1.990 1.00 0.28 H new ATOM 0 HB3 TYR A 13 -1.280 -0.788 3.367 1.00 0.28 H new ATOM 0 HD1 TYR A 13 -3.651 -1.061 0.431 1.00 0.53 H new ATOM 0 HD2 TYR A 13 -3.177 -0.528 4.634 1.00 0.49 H new ATOM 0 HE1 TYR A 13 -6.095 -0.944 0.700 1.00 0.65 H new ATOM 0 HE2 TYR A 13 -5.606 -0.420 4.899 1.00 0.61 H new ATOM 0 HH TYR A 13 -7.797 -1.155 2.302 1.00 0.80 H new ATOM 188 N TRP A 14 -2.045 2.243 0.575 1.00 0.20 N ATOM 189 CA TRP A 14 -2.690 3.546 0.619 1.00 0.20 C ATOM 190 C TRP A 14 -4.202 3.397 0.749 1.00 0.21 C ATOM 191 O TRP A 14 -4.900 3.166 -0.240 1.00 0.27 O ATOM 192 CB TRP A 14 -2.364 4.357 -0.638 1.00 0.23 C ATOM 193 CG TRP A 14 -0.955 4.866 -0.706 1.00 0.23 C ATOM 194 CD1 TRP A 14 0.123 4.239 -1.260 1.00 0.28 C ATOM 195 CD2 TRP A 14 -0.476 6.128 -0.217 1.00 0.28 C ATOM 196 NE1 TRP A 14 1.241 5.032 -1.141 1.00 0.31 N ATOM 197 CE2 TRP A 14 0.901 6.192 -0.501 1.00 0.31 C ATOM 198 CE3 TRP A 14 -1.077 7.205 0.439 1.00 0.35 C ATOM 199 CZ2 TRP A 14 1.684 7.289 -0.157 1.00 0.40 C ATOM 200 CZ3 TRP A 14 -0.298 8.296 0.779 1.00 0.45 C ATOM 201 CH2 TRP A 14 1.072 8.329 0.482 1.00 0.47 C ATOM 0 H TRP A 14 -1.840 1.910 -0.367 1.00 0.20 H new ATOM 0 HA TRP A 14 -2.308 4.075 1.492 1.00 0.20 H new ATOM 0 HB2 TRP A 14 -2.555 3.737 -1.514 1.00 0.23 H new ATOM 0 HB3 TRP A 14 -3.046 5.206 -0.694 1.00 0.23 H new ATOM 0 HD1 TRP A 14 0.102 3.264 -1.724 1.00 0.28 H new ATOM 0 HE1 TRP A 14 2.174 4.793 -1.476 1.00 0.31 H new ATOM 0 HE3 TRP A 14 -2.130 7.186 0.676 1.00 0.35 H new ATOM 0 HZ2 TRP A 14 2.739 7.317 -0.387 1.00 0.40 H new ATOM 0 HZ3 TRP A 14 -0.753 9.137 1.282 1.00 0.45 H new ATOM 0 HH2 TRP A 14 1.654 9.194 0.764 1.00 0.47 H new ATOM 212 N PHE A 15 -4.702 3.518 1.967 1.00 0.32 N ATOM 213 CA PHE A 15 -6.136 3.466 2.208 1.00 0.38 C ATOM 214 C PHE A 15 -6.744 4.855 2.063 1.00 0.41 C ATOM 215 O PHE A 15 -6.619 5.698 2.956 1.00 0.57 O ATOM 216 CB PHE A 15 -6.432 2.895 3.598 1.00 0.46 C ATOM 217 CG PHE A 15 -7.894 2.896 3.953 1.00 0.55 C ATOM 218 CD1 PHE A 15 -8.792 2.098 3.262 1.00 0.65 C ATOM 219 CD2 PHE A 15 -8.370 3.694 4.980 1.00 0.62 C ATOM 220 CE1 PHE A 15 -10.133 2.098 3.588 1.00 0.75 C ATOM 221 CE2 PHE A 15 -9.711 3.699 5.310 1.00 0.70 C ATOM 222 CZ PHE A 15 -10.593 2.897 4.614 1.00 0.75 C ATOM 0 H PHE A 15 -4.137 3.653 2.805 1.00 0.32 H new ATOM 0 HA PHE A 15 -6.587 2.807 1.466 1.00 0.38 H new ATOM 0 HB2 PHE A 15 -6.055 1.873 3.649 1.00 0.46 H new ATOM 0 HB3 PHE A 15 -5.886 3.474 4.343 1.00 0.46 H new ATOM 0 HD1 PHE A 15 -8.438 1.469 2.459 1.00 0.65 H new ATOM 0 HD2 PHE A 15 -7.683 4.321 5.530 1.00 0.62 H new ATOM 0 HE1 PHE A 15 -10.822 1.473 3.040 1.00 0.75 H new ATOM 0 HE2 PHE A 15 -10.069 4.329 6.111 1.00 0.70 H new ATOM 0 HZ PHE A 15 -11.642 2.895 4.872 1.00 0.75 H new ATOM 232 N GLY A 16 -7.388 5.094 0.934 1.00 0.50 N ATOM 233 CA GLY A 16 -8.014 6.376 0.696 1.00 0.60 C ATOM 234 C GLY A 16 -7.884 6.802 -0.748 1.00 0.65 C ATOM 235 O GLY A 16 -8.873 7.140 -1.397 1.00 1.07 O ATOM 0 H GLY A 16 -7.489 4.421 0.175 1.00 0.50 H new ATOM 0 HA2 GLY A 16 -9.069 6.322 0.966 1.00 0.60 H new ATOM 0 HA3 GLY A 16 -7.559 7.128 1.340 1.00 0.60 H new ATOM 239 N THR A 17 -6.663 6.766 -1.258 1.00 0.46 N ATOM 240 CA THR A 17 -6.412 7.117 -2.643 1.00 0.47 C ATOM 241 C THR A 17 -6.509 5.883 -3.527 1.00 0.50 C ATOM 242 O THR A 17 -6.391 4.753 -3.051 1.00 0.57 O ATOM 243 CB THR A 17 -5.030 7.786 -2.833 1.00 0.48 C ATOM 244 OG1 THR A 17 -4.769 7.995 -4.228 1.00 0.56 O ATOM 245 CG2 THR A 17 -3.916 6.944 -2.232 1.00 0.47 C ATOM 0 H THR A 17 -5.832 6.497 -0.732 1.00 0.46 H new ATOM 0 HA THR A 17 -7.175 7.839 -2.934 1.00 0.47 H new ATOM 0 HB THR A 17 -5.054 8.745 -2.315 1.00 0.48 H new ATOM 0 HG1 THR A 17 -3.860 7.696 -4.439 1.00 0.56 H new ATOM 0 HG21 THR A 17 -2.960 7.444 -2.384 1.00 0.47 H new ATOM 0 HG22 THR A 17 -4.093 6.815 -1.164 1.00 0.47 H new ATOM 0 HG23 THR A 17 -3.896 5.968 -2.717 1.00 0.47 H new ATOM 253 N LYS A 18 -6.749 6.110 -4.806 1.00 0.58 N ATOM 254 CA LYS A 18 -6.836 5.030 -5.770 1.00 0.69 C ATOM 255 C LYS A 18 -5.720 5.171 -6.792 1.00 0.64 C ATOM 256 O LYS A 18 -5.782 4.600 -7.880 1.00 0.71 O ATOM 257 CB LYS A 18 -8.202 5.020 -6.480 1.00 0.91 C ATOM 258 CG LYS A 18 -9.394 4.777 -5.560 1.00 1.70 C ATOM 259 CD LYS A 18 -9.723 6.004 -4.724 1.00 2.32 C ATOM 260 CE LYS A 18 -10.851 5.732 -3.747 1.00 3.29 C ATOM 261 NZ LYS A 18 -11.116 6.904 -2.876 1.00 3.98 N ATOM 0 H LYS A 18 -6.888 7.040 -5.202 1.00 0.58 H new ATOM 0 HA LYS A 18 -6.730 4.085 -5.237 1.00 0.69 H new ATOM 0 HB2 LYS A 18 -8.340 5.975 -6.987 1.00 0.91 H new ATOM 0 HB3 LYS A 18 -8.191 4.249 -7.250 1.00 0.91 H new ATOM 0 HG2 LYS A 18 -10.263 4.500 -6.157 1.00 1.70 H new ATOM 0 HG3 LYS A 18 -9.179 3.936 -4.901 1.00 1.70 H new ATOM 0 HD2 LYS A 18 -8.835 6.320 -4.176 1.00 2.32 H new ATOM 0 HD3 LYS A 18 -10.002 6.828 -5.381 1.00 2.32 H new ATOM 0 HE2 LYS A 18 -11.756 5.476 -4.298 1.00 3.29 H new ATOM 0 HE3 LYS A 18 -10.598 4.870 -3.130 1.00 3.29 H new ATOM 0 HZ1 LYS A 18 -12.028 6.778 -2.393 1.00 3.98 H new ATOM 0 HZ2 LYS A 18 -10.358 6.989 -2.169 1.00 3.98 H new ATOM 0 HZ3 LYS A 18 -11.147 7.767 -3.455 1.00 3.98 H new ATOM 275 N THR A 19 -4.704 5.952 -6.444 1.00 0.62 N ATOM 276 CA THR A 19 -3.580 6.168 -7.333 1.00 0.69 C ATOM 277 C THR A 19 -2.290 6.356 -6.532 1.00 0.60 C ATOM 278 O THR A 19 -2.310 6.879 -5.415 1.00 0.89 O ATOM 279 CB THR A 19 -3.829 7.393 -8.245 1.00 0.84 C ATOM 280 OG1 THR A 19 -2.810 7.499 -9.247 1.00 1.60 O ATOM 281 CG2 THR A 19 -3.880 8.682 -7.436 1.00 1.50 C ATOM 0 H THR A 19 -4.640 6.444 -5.553 1.00 0.62 H new ATOM 0 HA THR A 19 -3.472 5.286 -7.964 1.00 0.69 H new ATOM 0 HB THR A 19 -4.794 7.245 -8.730 1.00 0.84 H new ATOM 0 HG1 THR A 19 -2.988 8.279 -9.813 1.00 1.60 H new ATOM 0 HG21 THR A 19 -4.056 9.525 -8.105 1.00 1.50 H new ATOM 0 HG22 THR A 19 -4.688 8.622 -6.707 1.00 1.50 H new ATOM 0 HG23 THR A 19 -2.932 8.823 -6.916 1.00 1.50 H new ATOM 289 N CYS A 20 -1.179 5.900 -7.097 1.00 0.60 N ATOM 290 CA CYS A 20 0.120 6.014 -6.446 1.00 0.62 C ATOM 291 C CYS A 20 0.694 7.416 -6.630 1.00 0.52 C ATOM 292 O CYS A 20 0.829 7.893 -7.755 1.00 0.65 O ATOM 293 CB CYS A 20 1.094 4.974 -7.012 1.00 0.87 C ATOM 294 SG CYS A 20 0.589 3.244 -6.733 1.00 0.91 S ATOM 0 H CYS A 20 -1.152 5.445 -8.010 1.00 0.60 H new ATOM 0 HA CYS A 20 -0.017 5.829 -5.380 1.00 0.62 H new ATOM 0 HB2 CYS A 20 1.203 5.140 -8.084 1.00 0.87 H new ATOM 0 HB3 CYS A 20 2.075 5.131 -6.564 1.00 0.87 H new ATOM 299 N PRO A 21 1.028 8.092 -5.519 1.00 0.45 N ATOM 300 CA PRO A 21 1.614 9.436 -5.551 1.00 0.56 C ATOM 301 C PRO A 21 2.964 9.455 -6.265 1.00 0.71 C ATOM 302 O PRO A 21 3.853 8.652 -5.961 1.00 0.82 O ATOM 303 CB PRO A 21 1.786 9.800 -4.071 1.00 0.62 C ATOM 304 CG PRO A 21 0.916 8.851 -3.318 1.00 0.51 C ATOM 305 CD PRO A 21 0.851 7.599 -4.144 1.00 0.49 C ATOM 0 HA PRO A 21 0.985 10.139 -6.098 1.00 0.56 H new ATOM 0 HB2 PRO A 21 2.827 9.705 -3.763 1.00 0.62 H new ATOM 0 HB3 PRO A 21 1.491 10.833 -3.885 1.00 0.62 H new ATOM 0 HG2 PRO A 21 1.328 8.645 -2.330 1.00 0.51 H new ATOM 0 HG3 PRO A 21 -0.079 9.270 -3.167 1.00 0.51 H new ATOM 0 HD2 PRO A 21 1.633 6.892 -3.866 1.00 0.49 H new ATOM 0 HD3 PRO A 21 -0.102 7.084 -4.021 1.00 0.49 H new ATOM 313 N SER A 22 3.120 10.380 -7.202 1.00 0.99 N ATOM 314 CA SER A 22 4.318 10.452 -8.034 1.00 1.26 C ATOM 315 C SER A 22 5.447 11.216 -7.331 1.00 1.32 C ATOM 316 O SER A 22 5.982 12.190 -7.867 1.00 1.83 O ATOM 317 CB SER A 22 3.967 11.127 -9.360 1.00 1.68 C ATOM 318 OG SER A 22 2.766 10.590 -9.894 1.00 2.07 O ATOM 0 H SER A 22 2.426 11.098 -7.408 1.00 0.99 H new ATOM 0 HA SER A 22 4.675 9.439 -8.217 1.00 1.26 H new ATOM 0 HB2 SER A 22 3.856 12.201 -9.209 1.00 1.68 H new ATOM 0 HB3 SER A 22 4.781 10.988 -10.071 1.00 1.68 H new ATOM 0 HG SER A 22 2.557 11.036 -10.741 1.00 2.07 H new ATOM 324 N ASN A 23 5.806 10.775 -6.133 1.00 1.04 N ATOM 325 CA ASN A 23 6.875 11.420 -5.373 1.00 1.20 C ATOM 326 C ASN A 23 7.726 10.398 -4.630 1.00 1.07 C ATOM 327 O ASN A 23 8.668 10.758 -3.923 1.00 1.27 O ATOM 328 CB ASN A 23 6.291 12.419 -4.367 1.00 1.39 C ATOM 329 CG ASN A 23 5.423 11.749 -3.313 1.00 1.32 C ATOM 330 OD1 ASN A 23 4.223 11.574 -3.507 1.00 1.83 O ATOM 331 ND2 ASN A 23 6.015 11.381 -2.188 1.00 1.61 N ATOM 0 H ASN A 23 5.376 9.977 -5.666 1.00 1.04 H new ATOM 0 HA ASN A 23 7.508 11.947 -6.087 1.00 1.20 H new ATOM 0 HB2 ASN A 23 7.105 12.952 -3.876 1.00 1.39 H new ATOM 0 HB3 ASN A 23 5.699 13.162 -4.901 1.00 1.39 H new ATOM 0 HD21 ASN A 23 5.472 10.936 -1.448 1.00 1.61 H new ATOM 0 HD22 ASN A 23 7.014 11.542 -2.061 1.00 1.61 H new ATOM 338 N ARG A 24 7.401 9.124 -4.778 1.00 0.95 N ATOM 339 CA ARG A 24 8.077 8.093 -4.016 1.00 1.02 C ATOM 340 C ARG A 24 8.999 7.259 -4.895 1.00 1.13 C ATOM 341 O ARG A 24 10.141 6.985 -4.533 1.00 1.71 O ATOM 342 CB ARG A 24 7.045 7.194 -3.346 1.00 1.06 C ATOM 343 CG ARG A 24 7.283 6.998 -1.866 1.00 1.42 C ATOM 344 CD ARG A 24 7.251 8.316 -1.112 1.00 1.41 C ATOM 345 NE ARG A 24 8.506 8.585 -0.420 1.00 2.03 N ATOM 346 CZ ARG A 24 8.628 9.447 0.587 1.00 2.71 C ATOM 347 NH1 ARG A 24 7.568 10.119 1.016 1.00 3.19 N ATOM 348 NH2 ARG A 24 9.805 9.637 1.167 1.00 3.39 N ATOM 0 H ARG A 24 6.680 8.783 -5.413 1.00 0.95 H new ATOM 0 HA ARG A 24 8.691 8.580 -3.259 1.00 1.02 H new ATOM 0 HB2 ARG A 24 6.053 7.622 -3.492 1.00 1.06 H new ATOM 0 HB3 ARG A 24 7.049 6.221 -3.838 1.00 1.06 H new ATOM 0 HG2 ARG A 24 6.524 6.329 -1.461 1.00 1.42 H new ATOM 0 HG3 ARG A 24 8.248 6.515 -1.714 1.00 1.42 H new ATOM 0 HD2 ARG A 24 7.042 9.127 -1.810 1.00 1.41 H new ATOM 0 HD3 ARG A 24 6.436 8.299 -0.389 1.00 1.41 H new ATOM 0 HE ARG A 24 9.340 8.083 -0.726 1.00 2.03 H new ATOM 0 HH11 ARG A 24 6.660 9.975 0.574 1.00 3.19 H new ATOM 0 HH12 ARG A 24 7.661 10.780 1.788 1.00 3.19 H new ATOM 0 HH21 ARG A 24 10.623 9.121 0.842 1.00 3.39 H new ATOM 0 HH22 ARG A 24 9.893 10.299 1.938 1.00 3.39 H new ATOM 362 N GLY A 25 8.499 6.875 -6.058 1.00 0.93 N ATOM 363 CA GLY A 25 9.252 6.017 -6.946 1.00 1.10 C ATOM 364 C GLY A 25 8.647 4.635 -7.024 1.00 0.81 C ATOM 365 O GLY A 25 9.364 3.634 -7.055 1.00 0.78 O ATOM 0 H GLY A 25 7.578 7.145 -6.405 1.00 0.93 H new ATOM 0 HA2 GLY A 25 9.282 6.459 -7.942 1.00 1.10 H new ATOM 0 HA3 GLY A 25 10.282 5.945 -6.598 1.00 1.10 H new ATOM 369 N TYR A 26 7.321 4.579 -7.026 1.00 0.71 N ATOM 370 CA TYR A 26 6.605 3.313 -7.106 1.00 0.50 C ATOM 371 C TYR A 26 6.741 2.705 -8.495 1.00 0.49 C ATOM 372 O TYR A 26 6.648 3.410 -9.500 1.00 0.71 O ATOM 373 CB TYR A 26 5.126 3.502 -6.771 1.00 0.51 C ATOM 374 CG TYR A 26 4.873 4.025 -5.376 1.00 0.93 C ATOM 375 CD1 TYR A 26 5.315 3.326 -4.262 1.00 1.52 C ATOM 376 CD2 TYR A 26 4.184 5.213 -5.175 1.00 1.20 C ATOM 377 CE1 TYR A 26 5.078 3.796 -2.986 1.00 2.35 C ATOM 378 CE2 TYR A 26 3.944 5.690 -3.901 1.00 2.02 C ATOM 379 CZ TYR A 26 4.392 4.978 -2.811 1.00 2.61 C ATOM 380 OH TYR A 26 4.152 5.450 -1.543 1.00 3.45 O ATOM 0 H TYR A 26 6.718 5.400 -6.973 1.00 0.71 H new ATOM 0 HA TYR A 26 7.047 2.635 -6.376 1.00 0.50 H new ATOM 0 HB2 TYR A 26 4.686 4.191 -7.492 1.00 0.51 H new ATOM 0 HB3 TYR A 26 4.613 2.548 -6.889 1.00 0.51 H new ATOM 0 HD1 TYR A 26 5.853 2.399 -4.395 1.00 1.52 H new ATOM 0 HD2 TYR A 26 3.830 5.773 -6.028 1.00 1.20 H new ATOM 0 HE1 TYR A 26 5.429 3.240 -2.129 1.00 2.35 H new ATOM 0 HE2 TYR A 26 3.408 6.617 -3.761 1.00 2.02 H new ATOM 0 HH TYR A 26 4.114 6.429 -1.560 1.00 3.45 H new ATOM 390 N THR A 27 6.947 1.398 -8.549 1.00 0.41 N ATOM 391 CA THR A 27 7.091 0.713 -9.820 1.00 0.53 C ATOM 392 C THR A 27 5.843 -0.112 -10.134 1.00 0.45 C ATOM 393 O THR A 27 5.669 -0.583 -11.260 1.00 0.67 O ATOM 394 CB THR A 27 8.339 -0.199 -9.842 1.00 0.66 C ATOM 395 OG1 THR A 27 8.567 -0.681 -11.171 1.00 1.18 O ATOM 396 CG2 THR A 27 8.178 -1.383 -8.900 1.00 1.33 C ATOM 0 H THR A 27 7.018 0.794 -7.730 1.00 0.41 H new ATOM 0 HA THR A 27 7.217 1.479 -10.585 1.00 0.53 H new ATOM 0 HB THR A 27 9.191 0.394 -9.509 1.00 0.66 H new ATOM 0 HG1 THR A 27 7.725 -0.669 -11.672 1.00 1.18 H new ATOM 0 HG21 THR A 27 9.073 -2.004 -8.940 1.00 1.33 H new ATOM 0 HG22 THR A 27 8.032 -1.021 -7.882 1.00 1.33 H new ATOM 0 HG23 THR A 27 7.313 -1.973 -9.202 1.00 1.33 H new ATOM 404 N GLY A 28 4.978 -0.298 -9.144 1.00 0.29 N ATOM 405 CA GLY A 28 3.759 -1.043 -9.385 1.00 0.31 C ATOM 406 C GLY A 28 2.710 -0.820 -8.321 1.00 0.29 C ATOM 407 O GLY A 28 2.989 -0.221 -7.279 1.00 0.35 O ATOM 0 H GLY A 28 5.097 0.048 -8.192 1.00 0.29 H new ATOM 0 HA2 GLY A 28 3.351 -0.758 -10.355 1.00 0.31 H new ATOM 0 HA3 GLY A 28 3.994 -2.106 -9.438 1.00 0.31 H new ATOM 411 N SER A 29 1.509 -1.313 -8.581 1.00 0.31 N ATOM 412 CA SER A 29 0.399 -1.156 -7.660 1.00 0.34 C ATOM 413 C SER A 29 -0.478 -2.408 -7.640 1.00 0.37 C ATOM 414 O SER A 29 -0.651 -3.077 -8.661 1.00 0.52 O ATOM 415 CB SER A 29 -0.423 0.071 -8.055 1.00 0.43 C ATOM 416 OG SER A 29 -0.664 0.091 -9.455 1.00 0.96 O ATOM 0 H SER A 29 1.279 -1.829 -9.430 1.00 0.31 H new ATOM 0 HA SER A 29 0.795 -1.014 -6.654 1.00 0.34 H new ATOM 0 HB2 SER A 29 -1.372 0.066 -7.519 1.00 0.43 H new ATOM 0 HB3 SER A 29 0.105 0.978 -7.760 1.00 0.43 H new ATOM 0 HG SER A 29 -1.193 0.883 -9.685 1.00 0.96 H new ATOM 422 N CYS A 30 -1.011 -2.726 -6.469 1.00 0.34 N ATOM 423 CA CYS A 30 -1.885 -3.877 -6.297 1.00 0.40 C ATOM 424 C CYS A 30 -3.206 -3.445 -5.673 1.00 0.37 C ATOM 425 O CYS A 30 -3.222 -2.670 -4.714 1.00 0.43 O ATOM 426 CB CYS A 30 -1.206 -4.922 -5.411 1.00 0.55 C ATOM 427 SG CYS A 30 0.411 -5.486 -6.035 1.00 1.01 S ATOM 0 H CYS A 30 -0.850 -2.195 -5.613 1.00 0.34 H new ATOM 0 HA CYS A 30 -2.084 -4.316 -7.275 1.00 0.40 H new ATOM 0 HB2 CYS A 30 -1.073 -4.506 -4.412 1.00 0.55 H new ATOM 0 HB3 CYS A 30 -1.866 -5.784 -5.312 1.00 0.55 H new ATOM 432 N GLY A 31 -4.310 -3.935 -6.219 1.00 0.39 N ATOM 433 CA GLY A 31 -5.614 -3.565 -5.707 1.00 0.40 C ATOM 434 C GLY A 31 -5.917 -4.233 -4.384 1.00 0.40 C ATOM 435 O GLY A 31 -5.901 -5.459 -4.283 1.00 0.49 O ATOM 0 H GLY A 31 -4.326 -4.582 -7.007 1.00 0.39 H new ATOM 0 HA2 GLY A 31 -5.661 -2.483 -5.585 1.00 0.40 H new ATOM 0 HA3 GLY A 31 -6.379 -3.838 -6.434 1.00 0.40 H new ATOM 439 N TYR A 32 -6.178 -3.429 -3.363 1.00 0.38 N ATOM 440 CA TYR A 32 -6.501 -3.950 -2.047 1.00 0.42 C ATOM 441 C TYR A 32 -7.839 -3.408 -1.567 1.00 0.42 C ATOM 442 O TYR A 32 -8.417 -2.521 -2.199 1.00 0.41 O ATOM 443 CB TYR A 32 -5.396 -3.610 -1.043 1.00 0.47 C ATOM 444 CG TYR A 32 -4.430 -4.749 -0.811 1.00 0.63 C ATOM 445 CD1 TYR A 32 -3.546 -5.140 -1.807 1.00 1.00 C ATOM 446 CD2 TYR A 32 -4.389 -5.421 0.404 1.00 0.97 C ATOM 447 CE1 TYR A 32 -2.648 -6.168 -1.601 1.00 1.29 C ATOM 448 CE2 TYR A 32 -3.496 -6.453 0.618 1.00 1.30 C ATOM 449 CZ TYR A 32 -2.675 -6.861 -0.379 1.00 1.34 C ATOM 450 OH TYR A 32 -1.729 -7.845 -0.180 1.00 1.75 O ATOM 0 H TYR A 32 -6.172 -2.411 -3.424 1.00 0.38 H new ATOM 0 HA TYR A 32 -6.576 -5.035 -2.122 1.00 0.42 H new ATOM 0 HB2 TYR A 32 -4.844 -2.741 -1.401 1.00 0.47 H new ATOM 0 HB3 TYR A 32 -5.851 -3.329 -0.093 1.00 0.47 H new ATOM 0 HD1 TYR A 32 -3.561 -4.631 -2.760 1.00 1.00 H new ATOM 0 HD2 TYR A 32 -5.066 -5.132 1.194 1.00 0.97 H new ATOM 0 HE1 TYR A 32 -1.936 -6.436 -2.367 1.00 1.29 H new ATOM 0 HE2 TYR A 32 -3.452 -6.936 1.583 1.00 1.30 H new ATOM 0 HH TYR A 32 -1.856 -8.247 0.705 1.00 1.75 H new ATOM 460 N PHE A 33 -8.316 -3.943 -0.451 1.00 0.48 N ATOM 461 CA PHE A 33 -9.624 -3.590 0.085 1.00 0.54 C ATOM 462 C PHE A 33 -9.752 -2.089 0.317 1.00 0.56 C ATOM 463 O PHE A 33 -9.190 -1.548 1.270 1.00 1.24 O ATOM 464 CB PHE A 33 -9.878 -4.341 1.390 1.00 0.64 C ATOM 465 CG PHE A 33 -9.853 -5.835 1.233 1.00 1.00 C ATOM 466 CD1 PHE A 33 -10.828 -6.485 0.494 1.00 1.18 C ATOM 467 CD2 PHE A 33 -8.856 -6.591 1.826 1.00 1.38 C ATOM 468 CE1 PHE A 33 -10.807 -7.857 0.348 1.00 1.63 C ATOM 469 CE2 PHE A 33 -8.830 -7.963 1.685 1.00 1.86 C ATOM 470 CZ PHE A 33 -9.808 -8.598 0.943 1.00 1.96 C ATOM 0 H PHE A 33 -7.810 -4.631 0.106 1.00 0.48 H new ATOM 0 HA PHE A 33 -10.372 -3.880 -0.653 1.00 0.54 H new ATOM 0 HB2 PHE A 33 -9.126 -4.047 2.122 1.00 0.64 H new ATOM 0 HB3 PHE A 33 -10.846 -4.041 1.791 1.00 0.64 H new ATOM 0 HD1 PHE A 33 -11.614 -5.911 0.026 1.00 1.18 H new ATOM 0 HD2 PHE A 33 -8.089 -6.100 2.406 1.00 1.38 H new ATOM 0 HE1 PHE A 33 -11.573 -8.350 -0.232 1.00 1.63 H new ATOM 0 HE2 PHE A 33 -8.047 -8.540 2.154 1.00 1.86 H new ATOM 0 HZ PHE A 33 -9.790 -9.672 0.830 1.00 1.96 H new ATOM 480 N LEU A 34 -10.487 -1.434 -0.582 1.00 0.56 N ATOM 481 CA LEU A 34 -10.753 0.004 -0.509 1.00 0.53 C ATOM 482 C LEU A 34 -9.462 0.827 -0.499 1.00 0.43 C ATOM 483 O LEU A 34 -9.433 1.946 0.020 1.00 0.49 O ATOM 484 CB LEU A 34 -11.610 0.351 0.720 1.00 0.63 C ATOM 485 CG LEU A 34 -13.072 -0.127 0.682 1.00 0.92 C ATOM 486 CD1 LEU A 34 -13.714 0.210 -0.654 1.00 1.75 C ATOM 487 CD2 LEU A 34 -13.179 -1.619 0.967 1.00 1.57 C ATOM 0 H LEU A 34 -10.918 -1.889 -1.387 1.00 0.56 H new ATOM 0 HA LEU A 34 -11.310 0.265 -1.409 1.00 0.53 H new ATOM 0 HB2 LEU A 34 -11.133 -0.075 1.603 1.00 0.63 H new ATOM 0 HB3 LEU A 34 -11.606 1.434 0.847 1.00 0.63 H new ATOM 0 HG LEU A 34 -13.612 0.401 1.469 1.00 0.92 H new ATOM 0 HD11 LEU A 34 -14.747 -0.137 -0.659 1.00 1.75 H new ATOM 0 HD12 LEU A 34 -13.693 1.289 -0.806 1.00 1.75 H new ATOM 0 HD13 LEU A 34 -13.163 -0.280 -1.456 1.00 1.75 H new ATOM 0 HD21 LEU A 34 -14.225 -1.922 0.932 1.00 1.57 H new ATOM 0 HD22 LEU A 34 -12.615 -2.174 0.217 1.00 1.57 H new ATOM 0 HD23 LEU A 34 -12.773 -1.831 1.956 1.00 1.57 H new ATOM 499 N GLY A 35 -8.405 0.282 -1.089 1.00 0.34 N ATOM 500 CA GLY A 35 -7.140 0.985 -1.119 1.00 0.34 C ATOM 501 C GLY A 35 -6.218 0.485 -2.210 1.00 0.28 C ATOM 502 O GLY A 35 -6.489 -0.538 -2.848 1.00 0.33 O ATOM 0 H GLY A 35 -8.402 -0.630 -1.545 1.00 0.34 H new ATOM 0 HA2 GLY A 35 -7.324 2.049 -1.265 1.00 0.34 H new ATOM 0 HA3 GLY A 35 -6.646 0.876 -0.154 1.00 0.34 H new ATOM 506 N ILE A 36 -5.126 1.200 -2.425 1.00 0.24 N ATOM 507 CA ILE A 36 -4.158 0.827 -3.441 1.00 0.23 C ATOM 508 C ILE A 36 -2.813 0.492 -2.796 1.00 0.22 C ATOM 509 O ILE A 36 -2.312 1.227 -1.948 1.00 0.26 O ATOM 510 CB ILE A 36 -3.992 1.943 -4.504 1.00 0.27 C ATOM 511 CG1 ILE A 36 -3.002 1.511 -5.587 1.00 0.29 C ATOM 512 CG2 ILE A 36 -3.550 3.253 -3.864 1.00 0.31 C ATOM 513 CD1 ILE A 36 -2.880 2.501 -6.725 1.00 0.37 C ATOM 0 H ILE A 36 -4.888 2.046 -1.907 1.00 0.24 H new ATOM 0 HA ILE A 36 -4.533 -0.060 -3.951 1.00 0.23 H new ATOM 0 HB ILE A 36 -4.963 2.110 -4.969 1.00 0.27 H new ATOM 0 HG12 ILE A 36 -2.021 1.367 -5.134 1.00 0.29 H new ATOM 0 HG13 ILE A 36 -3.313 0.546 -5.988 1.00 0.29 H new ATOM 0 HG21 ILE A 36 -3.442 4.016 -4.635 1.00 0.31 H new ATOM 0 HG22 ILE A 36 -4.297 3.573 -3.138 1.00 0.31 H new ATOM 0 HG23 ILE A 36 -2.594 3.108 -3.361 1.00 0.31 H new ATOM 0 HD11 ILE A 36 -2.161 2.129 -7.455 1.00 0.37 H new ATOM 0 HD12 ILE A 36 -3.851 2.627 -7.203 1.00 0.37 H new ATOM 0 HD13 ILE A 36 -2.539 3.461 -6.337 1.00 0.37 H new ATOM 525 N CYS A 37 -2.255 -0.641 -3.173 1.00 0.24 N ATOM 526 CA CYS A 37 -0.975 -1.079 -2.643 1.00 0.27 C ATOM 527 C CYS A 37 0.144 -0.685 -3.592 1.00 0.24 C ATOM 528 O CYS A 37 0.347 -1.320 -4.622 1.00 0.33 O ATOM 529 CB CYS A 37 -0.987 -2.594 -2.436 1.00 0.37 C ATOM 530 SG CYS A 37 0.550 -3.272 -1.738 1.00 1.11 S ATOM 0 H CYS A 37 -2.670 -1.281 -3.850 1.00 0.24 H new ATOM 0 HA CYS A 37 -0.804 -0.595 -1.682 1.00 0.27 H new ATOM 0 HB2 CYS A 37 -1.815 -2.851 -1.776 1.00 0.37 H new ATOM 0 HB3 CYS A 37 -1.180 -3.077 -3.394 1.00 0.37 H new ATOM 535 N CYS A 38 0.860 0.369 -3.253 1.00 0.23 N ATOM 536 CA CYS A 38 1.919 0.871 -4.112 1.00 0.25 C ATOM 537 C CYS A 38 3.276 0.362 -3.646 1.00 0.20 C ATOM 538 O CYS A 38 3.675 0.585 -2.501 1.00 0.21 O ATOM 539 CB CYS A 38 1.903 2.397 -4.128 1.00 0.35 C ATOM 540 SG CYS A 38 0.338 3.120 -4.722 1.00 1.14 S ATOM 0 H CYS A 38 0.729 0.896 -2.389 1.00 0.23 H new ATOM 0 HA CYS A 38 1.745 0.506 -5.124 1.00 0.25 H new ATOM 0 HB2 CYS A 38 2.100 2.762 -3.120 1.00 0.35 H new ATOM 0 HB3 CYS A 38 2.717 2.751 -4.760 1.00 0.35 H new ATOM 545 N TYR A 39 3.980 -0.327 -4.534 1.00 0.21 N ATOM 546 CA TYR A 39 5.290 -0.865 -4.208 1.00 0.21 C ATOM 547 C TYR A 39 6.341 -0.327 -5.178 1.00 0.25 C ATOM 548 O TYR A 39 6.032 -0.011 -6.335 1.00 0.29 O ATOM 549 CB TYR A 39 5.274 -2.404 -4.227 1.00 0.24 C ATOM 550 CG TYR A 39 5.031 -3.016 -5.592 1.00 0.28 C ATOM 551 CD1 TYR A 39 6.084 -3.283 -6.453 1.00 0.36 C ATOM 552 CD2 TYR A 39 3.744 -3.320 -6.017 1.00 0.33 C ATOM 553 CE1 TYR A 39 5.864 -3.838 -7.699 1.00 0.45 C ATOM 554 CE2 TYR A 39 3.514 -3.878 -7.259 1.00 0.41 C ATOM 555 CZ TYR A 39 4.591 -4.145 -8.095 1.00 0.46 C ATOM 556 OH TYR A 39 4.349 -4.699 -9.332 1.00 0.57 O ATOM 0 H TYR A 39 3.665 -0.525 -5.484 1.00 0.21 H new ATOM 0 HA TYR A 39 5.549 -0.544 -3.199 1.00 0.21 H new ATOM 0 HB2 TYR A 39 6.227 -2.769 -3.844 1.00 0.24 H new ATOM 0 HB3 TYR A 39 4.501 -2.755 -3.543 1.00 0.24 H new ATOM 0 HD1 TYR A 39 7.093 -3.053 -6.145 1.00 0.36 H new ATOM 0 HD2 TYR A 39 2.908 -3.116 -5.364 1.00 0.33 H new ATOM 0 HE1 TYR A 39 6.696 -4.029 -8.360 1.00 0.45 H new ATOM 0 HE2 TYR A 39 2.507 -4.105 -7.577 1.00 0.41 H new ATOM 0 HH TYR A 39 3.387 -4.851 -9.440 1.00 0.57 H new ATOM 566 N PRO A 40 7.597 -0.215 -4.720 1.00 0.28 N ATOM 567 CA PRO A 40 7.985 -0.581 -3.360 1.00 0.27 C ATOM 568 C PRO A 40 7.773 0.564 -2.377 1.00 0.31 C ATOM 569 O PRO A 40 7.660 1.724 -2.775 1.00 0.48 O ATOM 570 CB PRO A 40 9.469 -0.897 -3.507 1.00 0.45 C ATOM 571 CG PRO A 40 9.945 -0.047 -4.641 1.00 0.46 C ATOM 572 CD PRO A 40 8.745 0.284 -5.496 1.00 0.36 C ATOM 0 HA PRO A 40 7.394 -1.406 -2.963 1.00 0.27 H new ATOM 0 HB2 PRO A 40 10.012 -0.669 -2.590 1.00 0.45 H new ATOM 0 HB3 PRO A 40 9.627 -1.955 -3.716 1.00 0.45 H new ATOM 0 HG2 PRO A 40 10.412 0.864 -4.267 1.00 0.46 H new ATOM 0 HG3 PRO A 40 10.698 -0.575 -5.226 1.00 0.46 H new ATOM 0 HD2 PRO A 40 8.668 1.356 -5.675 1.00 0.36 H new ATOM 0 HD3 PRO A 40 8.806 -0.199 -6.471 1.00 0.36 H new ATOM 580 N VAL A 41 7.705 0.232 -1.094 1.00 0.32 N ATOM 581 CA VAL A 41 7.511 1.238 -0.060 1.00 0.50 C ATOM 582 C VAL A 41 8.789 2.057 0.146 1.00 0.62 C ATOM 583 O VAL A 41 9.686 1.680 0.904 1.00 0.74 O ATOM 584 CB VAL A 41 7.033 0.609 1.278 1.00 0.68 C ATOM 585 CG1 VAL A 41 7.971 -0.492 1.751 1.00 1.31 C ATOM 586 CG2 VAL A 41 6.874 1.678 2.352 1.00 1.13 C ATOM 0 H VAL A 41 7.781 -0.724 -0.746 1.00 0.32 H new ATOM 0 HA VAL A 41 6.722 1.909 -0.401 1.00 0.50 H new ATOM 0 HB VAL A 41 6.060 0.154 1.094 1.00 0.68 H new ATOM 0 HG11 VAL A 41 7.602 -0.906 2.689 1.00 1.31 H new ATOM 0 HG12 VAL A 41 8.016 -1.280 0.999 1.00 1.31 H new ATOM 0 HG13 VAL A 41 8.968 -0.080 1.904 1.00 1.31 H new ATOM 0 HG21 VAL A 41 6.539 1.215 3.280 1.00 1.13 H new ATOM 0 HG22 VAL A 41 7.831 2.172 2.518 1.00 1.13 H new ATOM 0 HG23 VAL A 41 6.138 2.413 2.027 1.00 1.13 H new