USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 190 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS :FLIP no HE2:sc= -0.25 F(o=-1.2,f=-0.25) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.1!) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 4 -0.808 3.719 -7.852 1.00 0.00 N ATOM 54 CA CYS A 4 -1.111 2.940 -6.617 1.00 0.00 C ATOM 55 C CYS A 4 -0.462 3.608 -5.401 1.00 0.00 C ATOM 56 O CYS A 4 -0.114 4.771 -5.433 1.00 0.00 O ATOM 57 CB CYS A 4 -0.499 1.561 -6.861 1.00 0.00 C ATOM 58 SG CYS A 4 1.200 1.753 -7.458 1.00 0.00 S ATOM 0 HA CYS A 4 -2.181 2.882 -6.415 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.509 0.979 -5.940 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.093 1.012 -7.592 1.00 0.00 H new ATOM 63 N ALA A 5 -0.295 2.882 -4.331 1.00 0.00 N ATOM 64 CA ALA A 5 0.334 3.479 -3.119 1.00 0.00 C ATOM 65 C ALA A 5 1.858 3.465 -3.251 1.00 0.00 C ATOM 66 O ALA A 5 2.398 3.376 -4.335 1.00 0.00 O ATOM 67 CB ALA A 5 -0.109 2.586 -1.960 1.00 0.00 C ATOM 0 H ALA A 5 -0.566 1.903 -4.243 1.00 0.00 H new ATOM 0 HA ALA A 5 0.037 4.517 -2.971 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.315 2.962 -1.029 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.197 2.591 -1.892 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.239 1.567 -2.132 1.00 0.00 H new ATOM 73 N ARG A 6 2.553 3.550 -2.150 1.00 0.00 N ATOM 74 CA ARG A 6 4.043 3.540 -2.197 1.00 0.00 C ATOM 75 C ARG A 6 4.597 2.991 -0.880 1.00 0.00 C ATOM 76 O ARG A 6 3.915 2.300 -0.153 1.00 0.00 O ATOM 77 CB ARG A 6 4.445 5.004 -2.377 1.00 0.00 C ATOM 78 CG ARG A 6 3.895 5.525 -3.707 1.00 0.00 C ATOM 79 CD ARG A 6 4.525 6.883 -4.023 1.00 0.00 C ATOM 80 NE ARG A 6 3.389 7.844 -4.019 1.00 0.00 N ATOM 81 CZ ARG A 6 3.087 8.501 -5.105 1.00 0.00 C ATOM 82 NH1 ARG A 6 3.956 9.315 -5.638 1.00 0.00 N ATOM 83 NH2 ARG A 6 1.917 8.344 -5.659 1.00 0.00 N ATOM 0 H ARG A 6 2.151 3.626 -1.216 1.00 0.00 H new ATOM 0 HA ARG A 6 4.431 2.912 -2.999 1.00 0.00 H new ATOM 0 HB2 ARG A 6 4.058 5.602 -1.552 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.531 5.099 -2.358 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.113 4.816 -4.506 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.810 5.619 -3.652 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.274 7.154 -3.279 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.027 6.870 -4.990 1.00 0.00 H new ATOM 0 HE ARG A 6 2.847 7.989 -3.167 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.872 9.438 -5.206 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.720 9.829 -6.487 1.00 0.00 H new ATOM 0 HH21 ARG A 6 1.237 7.707 -5.243 1.00 0.00 H new ATOM 0 HH22 ARG A 6 1.682 8.858 -6.508 1.00 0.00 H new ATOM 97 N VAL A 7 5.821 3.301 -0.562 1.00 0.00 N ATOM 98 CA VAL A 7 6.406 2.805 0.716 1.00 0.00 C ATOM 99 C VAL A 7 6.155 3.829 1.823 1.00 0.00 C ATOM 100 O VAL A 7 7.072 4.414 2.365 1.00 0.00 O ATOM 101 CB VAL A 7 7.902 2.658 0.443 1.00 0.00 C ATOM 102 CG1 VAL A 7 8.114 1.772 -0.784 1.00 0.00 C ATOM 103 CG2 VAL A 7 8.511 4.038 0.188 1.00 0.00 C ATOM 0 H VAL A 7 6.443 3.876 -1.130 1.00 0.00 H new ATOM 0 HA VAL A 7 5.966 1.862 1.041 1.00 0.00 H new ATOM 0 HB VAL A 7 8.385 2.201 1.307 1.00 0.00 H new ATOM 0 HG11 VAL A 7 9.182 1.668 -0.978 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.681 0.789 -0.602 1.00 0.00 H new ATOM 0 HG13 VAL A 7 7.631 2.227 -1.649 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.578 3.934 -0.007 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.027 4.495 -0.675 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.362 4.669 1.064 1.00 0.00 H new ATOM 113 N LYS A 8 4.915 4.047 2.159 1.00 0.00 N ATOM 114 CA LYS A 8 4.587 5.023 3.224 1.00 0.00 C ATOM 115 C LYS A 8 3.070 5.227 3.333 1.00 0.00 C ATOM 116 O LYS A 8 2.570 5.662 4.350 1.00 0.00 O ATOM 117 CB LYS A 8 5.273 6.324 2.807 1.00 0.00 C ATOM 118 CG LYS A 8 6.147 6.827 3.957 1.00 0.00 C ATOM 119 CD LYS A 8 5.796 8.285 4.267 1.00 0.00 C ATOM 120 CE LYS A 8 6.268 9.180 3.119 1.00 0.00 C ATOM 121 NZ LYS A 8 5.283 10.296 3.068 1.00 0.00 N ATOM 0 H LYS A 8 4.111 3.585 1.735 1.00 0.00 H new ATOM 0 HA LYS A 8 4.925 4.678 4.201 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.882 6.159 1.918 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.527 7.075 2.547 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.993 6.209 4.842 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.201 6.745 3.690 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.720 8.390 4.405 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.268 8.593 5.200 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.277 9.552 3.298 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.293 8.633 2.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.541 10.952 2.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.333 9.913 2.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.286 10.804 3.976 1.00 0.00 H new ATOM 135 N GLU A 9 2.331 4.918 2.300 1.00 0.00 N ATOM 136 CA GLU A 9 0.854 5.101 2.364 1.00 0.00 C ATOM 137 C GLU A 9 0.215 3.954 3.131 1.00 0.00 C ATOM 138 O GLU A 9 0.462 2.792 2.876 1.00 0.00 O ATOM 139 CB GLU A 9 0.387 5.113 0.910 1.00 0.00 C ATOM 140 CG GLU A 9 0.161 6.556 0.459 1.00 0.00 C ATOM 141 CD GLU A 9 -1.079 6.625 -0.431 1.00 0.00 C ATOM 142 OE1 GLU A 9 -1.093 5.950 -1.447 1.00 0.00 O ATOM 143 OE2 GLU A 9 -1.995 7.351 -0.082 1.00 0.00 O ATOM 0 H GLU A 9 2.686 4.548 1.418 1.00 0.00 H new ATOM 0 HA GLU A 9 0.574 6.018 2.882 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.131 4.634 0.274 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.535 4.540 0.808 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.035 7.204 1.327 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.033 6.919 -0.086 1.00 0.00 H new ATOM 150 N ALA A 10 -0.603 4.289 4.079 1.00 0.00 N ATOM 151 CA ALA A 10 -1.276 3.257 4.900 1.00 0.00 C ATOM 152 C ALA A 10 -2.247 2.435 4.049 1.00 0.00 C ATOM 153 O ALA A 10 -3.345 2.863 3.752 1.00 0.00 O ATOM 154 CB ALA A 10 -2.025 4.069 5.946 1.00 0.00 C ATOM 0 H ALA A 10 -0.838 5.251 4.324 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.581 2.540 5.337 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.563 3.395 6.613 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.315 4.661 6.524 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.734 4.733 5.452 1.00 0.00 H new ATOM 160 N CYS A 11 -1.854 1.253 3.661 1.00 0.00 N ATOM 161 CA CYS A 11 -2.756 0.400 2.836 1.00 0.00 C ATOM 162 C CYS A 11 -3.157 -0.845 3.641 1.00 0.00 C ATOM 163 O CYS A 11 -2.367 -1.398 4.380 1.00 0.00 O ATOM 164 CB CYS A 11 -1.927 0.060 1.574 1.00 0.00 C ATOM 165 SG CYS A 11 -1.814 -1.733 1.292 1.00 0.00 S ATOM 0 H CYS A 11 -0.947 0.841 3.880 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.691 0.887 2.557 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.380 0.535 0.704 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.924 0.474 1.677 1.00 0.00 H new ATOM 170 N GLY A 12 -4.377 -1.286 3.504 1.00 0.00 N ATOM 171 CA GLY A 12 -4.824 -2.488 4.261 1.00 0.00 C ATOM 172 C GLY A 12 -5.225 -3.592 3.280 1.00 0.00 C ATOM 173 O GLY A 12 -5.060 -3.451 2.085 1.00 0.00 O ATOM 0 H GLY A 12 -5.084 -0.866 2.900 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.023 -2.839 4.912 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.668 -2.233 4.903 1.00 0.00 H new ATOM 177 N PRO A 13 -5.743 -4.658 3.826 1.00 0.00 N ATOM 178 CA PRO A 13 -6.178 -5.807 2.995 1.00 0.00 C ATOM 179 C PRO A 13 -7.454 -5.459 2.227 1.00 0.00 C ATOM 180 O PRO A 13 -7.515 -5.568 1.018 1.00 0.00 O ATOM 181 CB PRO A 13 -6.441 -6.909 4.019 1.00 0.00 C ATOM 182 CG PRO A 13 -6.734 -6.190 5.296 1.00 0.00 C ATOM 183 CD PRO A 13 -5.969 -4.891 5.256 1.00 0.00 C ATOM 0 HA PRO A 13 -5.443 -6.096 2.244 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.280 -7.535 3.717 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -5.576 -7.564 4.125 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -7.803 -6.005 5.398 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.431 -6.790 6.154 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -6.538 -4.078 5.708 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.029 -4.964 5.802 1.00 0.00 H new ATOM 191 N TRP A 14 -8.472 -5.044 2.922 1.00 0.00 N ATOM 192 CA TRP A 14 -9.748 -4.687 2.237 1.00 0.00 C ATOM 193 C TRP A 14 -9.754 -3.197 1.874 1.00 0.00 C ATOM 194 O TRP A 14 -10.783 -2.625 1.575 1.00 0.00 O ATOM 195 CB TRP A 14 -10.848 -5.013 3.255 1.00 0.00 C ATOM 196 CG TRP A 14 -10.934 -3.927 4.282 1.00 0.00 C ATOM 197 CD1 TRP A 14 -10.047 -3.732 5.285 1.00 0.00 C ATOM 198 CD2 TRP A 14 -11.948 -2.890 4.425 1.00 0.00 C ATOM 199 NE1 TRP A 14 -10.451 -2.640 6.033 1.00 0.00 N ATOM 200 CE2 TRP A 14 -11.617 -2.087 5.541 1.00 0.00 C ATOM 201 CE3 TRP A 14 -13.109 -2.571 3.699 1.00 0.00 C ATOM 202 CZ2 TRP A 14 -12.411 -1.005 5.925 1.00 0.00 C ATOM 203 CZ3 TRP A 14 -13.912 -1.484 4.083 1.00 0.00 C ATOM 204 CH2 TRP A 14 -13.562 -0.703 5.194 1.00 0.00 C ATOM 0 H TRP A 14 -8.479 -4.935 3.936 1.00 0.00 H new ATOM 0 HA TRP A 14 -9.889 -5.234 1.305 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -11.806 -5.120 2.746 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -10.636 -5.966 3.739 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -9.168 -4.331 5.471 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -9.949 -2.287 6.848 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -13.385 -3.165 2.841 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -12.137 -0.406 6.781 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -14.803 -1.249 3.520 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -14.183 0.132 5.484 1.00 0.00 H new ATOM 215 N GLU A 15 -8.611 -2.566 1.898 1.00 0.00 N ATOM 216 CA GLU A 15 -8.551 -1.116 1.554 1.00 0.00 C ATOM 217 C GLU A 15 -7.791 -0.914 0.238 1.00 0.00 C ATOM 218 O GLU A 15 -8.359 -0.993 -0.834 1.00 0.00 O ATOM 219 CB GLU A 15 -7.803 -0.466 2.720 1.00 0.00 C ATOM 220 CG GLU A 15 -7.554 1.014 2.416 1.00 0.00 C ATOM 221 CD GLU A 15 -6.723 1.632 3.542 1.00 0.00 C ATOM 222 OE1 GLU A 15 -5.819 0.965 4.021 1.00 0.00 O ATOM 223 OE2 GLU A 15 -7.003 2.762 3.908 1.00 0.00 O ATOM 0 H GLU A 15 -7.716 -2.992 2.141 1.00 0.00 H new ATOM 0 HA GLU A 15 -9.540 -0.681 1.413 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -8.384 -0.566 3.637 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.855 -0.977 2.886 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.032 1.118 1.465 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -8.503 1.541 2.318 1.00 0.00 H new ATOM 230 N TRP A 16 -6.514 -0.653 0.306 1.00 0.00 N ATOM 231 CA TRP A 16 -5.726 -0.447 -0.939 1.00 0.00 C ATOM 232 C TRP A 16 -4.774 -1.626 -1.156 1.00 0.00 C ATOM 233 O TRP A 16 -4.054 -2.016 -0.258 1.00 0.00 O ATOM 234 CB TRP A 16 -4.945 0.843 -0.692 1.00 0.00 C ATOM 235 CG TRP A 16 -4.551 1.445 -1.999 1.00 0.00 C ATOM 236 CD1 TRP A 16 -3.332 1.326 -2.565 1.00 0.00 C ATOM 237 CD2 TRP A 16 -5.351 2.251 -2.910 1.00 0.00 C ATOM 238 NE1 TRP A 16 -3.330 2.009 -3.769 1.00 0.00 N ATOM 239 CE2 TRP A 16 -4.554 2.597 -4.025 1.00 0.00 C ATOM 240 CE3 TRP A 16 -6.680 2.712 -2.876 1.00 0.00 C ATOM 241 CZ2 TRP A 16 -5.056 3.372 -5.071 1.00 0.00 C ATOM 242 CZ3 TRP A 16 -7.189 3.492 -3.926 1.00 0.00 C ATOM 243 CH2 TRP A 16 -6.378 3.822 -5.022 1.00 0.00 C ATOM 0 H TRP A 16 -5.983 -0.574 1.173 1.00 0.00 H new ATOM 0 HA TRP A 16 -6.352 -0.380 -1.829 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -5.554 1.546 -0.125 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -4.058 0.635 -0.094 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -2.495 0.786 -2.147 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -2.524 2.071 -4.391 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -7.313 2.464 -2.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -4.427 3.622 -5.913 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -8.211 3.840 -3.890 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -6.775 4.423 -5.827 1.00 0.00 H new ATOM 254 N PRO A 17 -4.812 -2.164 -2.344 1.00 0.00 N ATOM 255 CA PRO A 17 -3.950 -3.324 -2.683 1.00 0.00 C ATOM 256 C PRO A 17 -2.492 -2.892 -2.851 1.00 0.00 C ATOM 257 O PRO A 17 -1.595 -3.712 -2.872 1.00 0.00 O ATOM 258 CB PRO A 17 -4.519 -3.815 -4.010 1.00 0.00 C ATOM 259 CG PRO A 17 -5.182 -2.619 -4.613 1.00 0.00 C ATOM 260 CD PRO A 17 -5.652 -1.752 -3.474 1.00 0.00 C ATOM 0 HA PRO A 17 -3.949 -4.090 -1.907 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.732 -4.199 -4.659 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.231 -4.626 -3.858 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.486 -2.074 -5.251 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.021 -2.919 -5.240 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.526 -0.693 -3.700 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.710 -1.909 -3.263 1.00 0.00 H new ATOM 268 N CYS A 18 -2.245 -1.615 -2.976 1.00 0.00 N ATOM 269 CA CYS A 18 -0.840 -1.139 -3.150 1.00 0.00 C ATOM 270 C CYS A 18 -0.320 -1.525 -4.537 1.00 0.00 C ATOM 271 O CYS A 18 -0.987 -2.200 -5.295 1.00 0.00 O ATOM 272 CB CYS A 18 -0.033 -1.846 -2.059 1.00 0.00 C ATOM 273 SG CYS A 18 1.425 -0.858 -1.647 1.00 0.00 S ATOM 0 H CYS A 18 -2.954 -0.881 -2.965 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.763 -0.055 -3.070 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.650 -1.990 -1.172 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.270 -2.836 -2.400 1.00 0.00 H new ATOM 278 N CYS A 19 0.864 -1.097 -4.872 1.00 0.00 N ATOM 279 CA CYS A 19 1.431 -1.433 -6.211 1.00 0.00 C ATOM 280 C CYS A 19 1.756 -2.928 -6.291 1.00 0.00 C ATOM 281 O CYS A 19 1.586 -3.662 -5.339 1.00 0.00 O ATOM 282 CB CYS A 19 2.708 -0.600 -6.317 1.00 0.00 C ATOM 283 SG CYS A 19 2.339 1.125 -5.915 1.00 0.00 S ATOM 0 H CYS A 19 1.466 -0.528 -4.277 1.00 0.00 H new ATOM 0 HA CYS A 19 0.734 -1.218 -7.021 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.466 -0.989 -5.637 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.118 -0.670 -7.325 1.00 0.00 H new ATOM 288 N SER A 20 2.222 -3.384 -7.423 1.00 0.00 N ATOM 289 CA SER A 20 2.557 -4.831 -7.563 1.00 0.00 C ATOM 290 C SER A 20 3.976 -5.097 -7.056 1.00 0.00 C ATOM 291 O SER A 20 4.264 -6.140 -6.504 1.00 0.00 O ATOM 292 CB SER A 20 2.457 -5.117 -9.060 1.00 0.00 C ATOM 293 OG SER A 20 1.116 -5.463 -9.383 1.00 0.00 O ATOM 0 H SER A 20 2.385 -2.818 -8.256 1.00 0.00 H new ATOM 0 HA SER A 20 1.890 -5.468 -6.982 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.767 -4.242 -9.631 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.130 -5.930 -9.333 1.00 0.00 H new ATOM 0 HG SER A 20 1.048 -5.646 -10.343 1.00 0.00 H new ATOM 299 N GLY A 21 4.861 -4.157 -7.233 1.00 0.00 N ATOM 300 CA GLY A 21 6.260 -4.350 -6.754 1.00 0.00 C ATOM 301 C GLY A 21 6.332 -4.037 -5.257 1.00 0.00 C ATOM 302 O GLY A 21 7.395 -4.004 -4.670 1.00 0.00 O ATOM 0 H GLY A 21 4.677 -3.263 -7.688 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.581 -5.375 -6.938 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.938 -3.699 -7.306 1.00 0.00 H new ATOM 306 N LEU A 22 5.207 -3.809 -4.637 1.00 0.00 N ATOM 307 CA LEU A 22 5.201 -3.501 -3.178 1.00 0.00 C ATOM 308 C LEU A 22 4.640 -4.682 -2.394 1.00 0.00 C ATOM 309 O LEU A 22 4.322 -5.717 -2.946 1.00 0.00 O ATOM 310 CB LEU A 22 4.290 -2.280 -3.036 1.00 0.00 C ATOM 311 CG LEU A 22 5.137 -1.006 -3.041 1.00 0.00 C ATOM 312 CD1 LEU A 22 4.287 0.173 -3.519 1.00 0.00 C ATOM 313 CD2 LEU A 22 5.643 -0.728 -1.624 1.00 0.00 C ATOM 0 H LEU A 22 4.288 -3.823 -5.079 1.00 0.00 H new ATOM 0 HA LEU A 22 6.202 -3.310 -2.791 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.570 -2.254 -3.854 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.718 -2.345 -2.110 1.00 0.00 H new ATOM 0 HG LEU A 22 5.985 -1.136 -3.713 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.892 1.080 -3.522 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.925 -0.025 -4.528 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.438 0.305 -2.848 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.247 0.179 -1.625 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.794 -0.598 -0.953 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.249 -1.567 -1.283 1.00 0.00 H new ATOM 325 N LYS A 23 4.524 -4.536 -1.108 1.00 0.00 N ATOM 326 CA LYS A 23 3.990 -5.649 -0.276 1.00 0.00 C ATOM 327 C LYS A 23 3.428 -5.104 1.040 1.00 0.00 C ATOM 328 O LYS A 23 4.136 -4.958 2.017 1.00 0.00 O ATOM 329 CB LYS A 23 5.197 -6.553 -0.020 1.00 0.00 C ATOM 330 CG LYS A 23 4.846 -7.599 1.039 1.00 0.00 C ATOM 331 CD LYS A 23 6.134 -8.191 1.616 1.00 0.00 C ATOM 332 CE LYS A 23 6.562 -9.401 0.780 1.00 0.00 C ATOM 333 NZ LYS A 23 7.867 -9.010 0.179 1.00 0.00 N ATOM 0 H LYS A 23 4.776 -3.692 -0.593 1.00 0.00 H new ATOM 0 HA LYS A 23 3.175 -6.184 -0.764 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.497 -7.045 -0.945 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.046 -5.956 0.313 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.254 -7.144 1.833 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.236 -8.388 0.599 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.923 -7.439 1.617 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.977 -8.489 2.652 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.663 -10.293 1.399 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.825 -9.630 0.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.226 -9.789 -0.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.738 -8.162 -0.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.550 -8.805 0.936 1.00 0.00 H new ATOM 347 N CYS A 24 2.158 -4.804 1.072 1.00 0.00 N ATOM 348 CA CYS A 24 1.548 -4.272 2.325 1.00 0.00 C ATOM 349 C CYS A 24 1.627 -5.326 3.431 1.00 0.00 C ATOM 350 O CYS A 24 1.055 -6.393 3.323 1.00 0.00 O ATOM 351 CB CYS A 24 0.091 -3.984 1.962 1.00 0.00 C ATOM 352 SG CYS A 24 -0.370 -2.342 2.567 1.00 0.00 S ATOM 0 H CYS A 24 1.516 -4.904 0.285 1.00 0.00 H new ATOM 0 HA CYS A 24 2.059 -3.382 2.693 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.042 -4.036 0.881 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.560 -4.740 2.400 1.00 0.00 H new ATOM 357 N ASP A 25 2.335 -5.046 4.493 1.00 0.00 N ATOM 358 CA ASP A 25 2.443 -6.051 5.590 1.00 0.00 C ATOM 359 C ASP A 25 2.397 -5.376 6.962 1.00 0.00 C ATOM 360 O ASP A 25 3.416 -5.098 7.564 1.00 0.00 O ATOM 361 CB ASP A 25 3.793 -6.734 5.371 1.00 0.00 C ATOM 362 CG ASP A 25 3.572 -8.111 4.740 1.00 0.00 C ATOM 363 OD1 ASP A 25 2.864 -8.178 3.749 1.00 0.00 O ATOM 364 OD2 ASP A 25 4.113 -9.073 5.260 1.00 0.00 O ATOM 0 H ASP A 25 2.839 -4.173 4.648 1.00 0.00 H new ATOM 0 HA ASP A 25 1.615 -6.760 5.571 1.00 0.00 H new ATOM 0 HB2 ASP A 25 4.421 -6.122 4.724 1.00 0.00 H new ATOM 0 HB3 ASP A 25 4.319 -6.837 6.320 1.00 0.00 H new ATOM 369 N GLY A 26 1.220 -5.119 7.463 1.00 0.00 N ATOM 370 CA GLY A 26 1.100 -4.473 8.799 1.00 0.00 C ATOM 371 C GLY A 26 0.154 -3.278 8.702 1.00 0.00 C ATOM 372 O GLY A 26 -0.964 -3.314 9.178 1.00 0.00 O ATOM 0 H GLY A 26 0.334 -5.329 7.003 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.724 -5.190 9.529 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.080 -4.147 9.147 1.00 0.00 H new ATOM 376 N SER A 27 0.597 -2.222 8.086 1.00 0.00 N ATOM 377 CA SER A 27 -0.273 -1.017 7.951 1.00 0.00 C ATOM 378 C SER A 27 0.245 -0.108 6.835 1.00 0.00 C ATOM 379 O SER A 27 -0.516 0.547 6.149 1.00 0.00 O ATOM 380 CB SER A 27 -0.185 -0.312 9.303 1.00 0.00 C ATOM 381 OG SER A 27 1.174 -0.252 9.715 1.00 0.00 O ATOM 0 H SER A 27 1.524 -2.137 7.669 1.00 0.00 H new ATOM 0 HA SER A 27 -1.300 -1.277 7.693 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.599 0.694 9.229 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.778 -0.847 10.044 1.00 0.00 H new ATOM 0 HG SER A 27 1.233 0.202 10.582 1.00 0.00 H new ATOM 387 N GLU A 28 1.534 -0.058 6.651 1.00 0.00 N ATOM 388 CA GLU A 28 2.104 0.813 5.583 1.00 0.00 C ATOM 389 C GLU A 28 2.690 -0.045 4.460 1.00 0.00 C ATOM 390 O GLU A 28 3.440 -0.972 4.698 1.00 0.00 O ATOM 391 CB GLU A 28 3.200 1.623 6.275 1.00 0.00 C ATOM 392 CG GLU A 28 2.618 2.948 6.773 1.00 0.00 C ATOM 393 CD GLU A 28 3.735 3.810 7.361 1.00 0.00 C ATOM 394 OE1 GLU A 28 4.391 4.499 6.596 1.00 0.00 O ATOM 395 OE2 GLU A 28 3.917 3.769 8.567 1.00 0.00 O ATOM 0 H GLU A 28 2.220 -0.583 7.194 1.00 0.00 H new ATOM 0 HA GLU A 28 1.352 1.457 5.127 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.612 1.058 7.111 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.020 1.811 5.582 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.132 3.475 5.952 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.854 2.761 7.528 1.00 0.00 H new ATOM 402 N CYS A 29 2.347 0.257 3.241 1.00 0.00 N ATOM 403 CA CYS A 29 2.875 -0.536 2.096 1.00 0.00 C ATOM 404 C CYS A 29 4.375 -0.788 2.270 1.00 0.00 C ATOM 405 O CYS A 29 5.182 0.113 2.169 1.00 0.00 O ATOM 406 CB CYS A 29 2.610 0.334 0.869 1.00 0.00 C ATOM 407 SG CYS A 29 0.996 -0.089 0.170 1.00 0.00 S ATOM 0 H CYS A 29 1.722 1.021 2.986 1.00 0.00 H new ATOM 0 HA CYS A 29 2.403 -1.515 2.014 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.634 1.388 1.145 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.392 0.181 0.125 1.00 0.00 H new ATOM 412 N HIS A 30 4.754 -2.010 2.530 1.00 0.00 N ATOM 413 CA HIS A 30 6.202 -2.320 2.710 1.00 0.00 C ATOM 414 C HIS A 30 6.802 -2.802 1.386 1.00 0.00 C ATOM 415 O HIS A 30 6.273 -3.696 0.758 1.00 0.00 O ATOM 416 CB HIS A 30 6.242 -3.434 3.758 1.00 0.00 C ATOM 417 CG HIS A 30 6.301 -2.821 5.131 1.00 0.00 C ATOM 418 ND1 HIS A 30 5.322 -2.516 6.044 1.00 0.00 N flip ATOM 419 CD2 HIS A 30 7.496 -2.434 5.716 1.00 0.00 C flip ATOM 420 CE1 HIS A 30 5.897 -1.948 7.176 1.00 0.00 C flip ATOM 421 NE2 HIS A 30 7.209 -1.922 6.926 1.00 0.00 N flip ATOM 0 H HIS A 30 4.124 -2.807 2.626 1.00 0.00 H new ATOM 0 HA HIS A 30 6.778 -1.449 3.023 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.359 -4.067 3.667 1.00 0.00 H new ATOM 0 HB3 HIS A 30 7.110 -4.072 3.594 1.00 0.00 H new ATOM 0 HD1 HIS A 30 4.324 -2.681 5.912 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.479 -2.527 5.279 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.392 -1.602 8.066 1.00 0.00 H new ATOM 429 N PRO A 31 7.889 -2.190 1.003 1.00 0.00 N ATOM 430 CA PRO A 31 8.564 -2.559 -0.266 1.00 0.00 C ATOM 431 C PRO A 31 9.169 -3.961 -0.167 1.00 0.00 C ATOM 432 O PRO A 31 9.441 -4.456 0.908 1.00 0.00 O ATOM 433 CB PRO A 31 9.649 -1.495 -0.418 1.00 0.00 C ATOM 434 CG PRO A 31 9.906 -1.012 0.972 1.00 0.00 C ATOM 435 CD PRO A 31 8.595 -1.114 1.708 1.00 0.00 C ATOM 0 HA PRO A 31 7.887 -2.589 -1.120 1.00 0.00 H new ATOM 0 HB2 PRO A 31 10.552 -1.911 -0.865 1.00 0.00 H new ATOM 0 HB3 PRO A 31 9.318 -0.682 -1.065 1.00 0.00 H new ATOM 0 HG2 PRO A 31 10.672 -1.617 1.458 1.00 0.00 H new ATOM 0 HG3 PRO A 31 10.268 0.016 0.965 1.00 0.00 H new ATOM 0 HD2 PRO A 31 8.743 -1.354 2.761 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.039 -0.177 1.670 1.00 0.00 H new ATOM 443 N GLN A 32 9.372 -4.607 -1.283 1.00 0.00 N ATOM 444 CA GLN A 32 9.948 -5.981 -1.256 1.00 0.00 C ATOM 445 C GLN A 32 11.332 -5.968 -0.599 1.00 0.00 C ATOM 446 O GLN A 32 12.128 -6.834 -0.924 1.00 0.00 O ATOM 447 CB GLN A 32 10.060 -6.394 -2.723 1.00 0.00 C ATOM 448 CG GLN A 32 10.979 -5.419 -3.459 1.00 0.00 C ATOM 449 CD GLN A 32 11.250 -5.939 -4.871 1.00 0.00 C ATOM 450 OE1 GLN A 32 10.618 -6.876 -5.318 1.00 0.00 O ATOM 451 NE2 GLN A 32 12.173 -5.369 -5.599 1.00 0.00 N ATOM 452 OXT GLN A 32 11.573 -5.094 0.217 1.00 0.00 O ATOM 0 H GLN A 32 9.164 -4.242 -2.212 1.00 0.00 H new ATOM 0 HA GLN A 32 9.331 -6.672 -0.681 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.454 -7.408 -2.797 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.073 -6.400 -3.186 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.517 -4.433 -3.506 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.917 -5.306 -2.915 1.00 0.00 H new ATOM 0 HE21 GLN A 32 12.704 -4.583 -5.225 1.00 0.00 H new ATOM 0 HE22 GLN A 32 12.362 -5.710 -6.541 1.00 0.00 H new