USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 243 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 Set 1.1: A 9 TYR OH : rot 180:sc= -0.255 USER MOD Set 1.2: A 37 LYS NZ :NH3+ -149:sc= -0.0483 (180deg=-0.481) USER MOD Single : A 7 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.119) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.043 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 69 N CYS A 4 -10.301 2.727 6.622 1.00 0.00 N ATOM 70 CA CYS A 4 -9.093 2.484 5.795 1.00 0.00 C ATOM 71 C CYS A 4 -7.894 3.222 6.398 1.00 0.00 C ATOM 72 O CYS A 4 -7.992 3.826 7.448 1.00 0.00 O ATOM 73 CB CYS A 4 -9.346 2.983 4.378 1.00 0.00 C ATOM 74 SG CYS A 4 -10.073 4.635 4.446 1.00 0.00 S ATOM 0 HA CYS A 4 -8.877 1.416 5.772 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.412 3.007 3.817 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.015 2.300 3.854 1.00 0.00 H new ATOM 79 N ILE A 5 -6.762 3.173 5.749 1.00 0.00 N ATOM 80 CA ILE A 5 -5.560 3.867 6.293 1.00 0.00 C ATOM 81 C ILE A 5 -5.082 4.926 5.297 1.00 0.00 C ATOM 82 O ILE A 5 -4.470 4.618 4.295 1.00 0.00 O ATOM 83 CB ILE A 5 -4.447 2.847 6.528 1.00 0.00 C ATOM 84 CG1 ILE A 5 -4.959 1.748 7.461 1.00 0.00 C ATOM 85 CG2 ILE A 5 -3.245 3.542 7.170 1.00 0.00 C ATOM 86 CD1 ILE A 5 -4.607 0.376 6.882 1.00 0.00 C ATOM 0 H ILE A 5 -6.618 2.683 4.866 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.817 4.350 7.236 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.146 2.409 5.577 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.515 1.861 8.450 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.038 1.836 7.584 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.451 2.814 7.338 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -2.883 4.328 6.508 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.544 3.979 8.123 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.973 -0.405 7.549 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.072 0.264 5.903 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -3.525 0.290 6.782 1.00 0.00 H new ATOM 98 N ALA A 6 -5.364 6.170 5.565 1.00 0.00 N ATOM 99 CA ALA A 6 -4.941 7.252 4.639 1.00 0.00 C ATOM 100 C ALA A 6 -3.475 7.613 4.886 1.00 0.00 C ATOM 101 O ALA A 6 -2.959 8.564 4.334 1.00 0.00 O ATOM 102 CB ALA A 6 -5.812 8.485 4.875 1.00 0.00 C ATOM 0 H ALA A 6 -5.873 6.484 6.392 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.054 6.908 3.611 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.505 9.282 4.198 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.856 8.233 4.690 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.696 8.820 5.906 1.00 0.00 H new ATOM 108 N LYS A 7 -2.801 6.867 5.713 1.00 0.00 N ATOM 109 CA LYS A 7 -1.370 7.174 5.994 1.00 0.00 C ATOM 110 C LYS A 7 -0.479 6.507 4.943 1.00 0.00 C ATOM 111 O LYS A 7 -0.344 5.300 4.906 1.00 0.00 O ATOM 112 CB LYS A 7 -0.995 6.646 7.382 1.00 0.00 C ATOM 113 CG LYS A 7 0.292 7.327 7.853 1.00 0.00 C ATOM 114 CD LYS A 7 0.079 7.923 9.245 1.00 0.00 C ATOM 115 CE LYS A 7 1.091 9.046 9.480 1.00 0.00 C ATOM 116 NZ LYS A 7 2.471 8.483 9.462 1.00 0.00 N ATOM 0 H LYS A 7 -3.177 6.058 6.207 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.224 8.254 5.960 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.802 6.841 8.088 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.856 5.565 7.347 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.109 6.606 7.877 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.578 8.110 7.151 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.936 8.309 9.335 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.195 7.150 10.005 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.988 9.810 8.709 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.897 9.531 10.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.138 9.188 9.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.505 7.628 10.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.734 8.240 8.486 1.00 0.00 H new ATOM 130 N ASP A 8 0.136 7.285 4.094 1.00 0.00 N ATOM 131 CA ASP A 8 1.024 6.703 3.056 1.00 0.00 C ATOM 132 C ASP A 8 1.974 5.712 3.719 1.00 0.00 C ATOM 133 O ASP A 8 2.349 5.867 4.863 1.00 0.00 O ATOM 134 CB ASP A 8 1.837 7.818 2.395 1.00 0.00 C ATOM 135 CG ASP A 8 2.611 8.583 3.469 1.00 0.00 C ATOM 136 OD1 ASP A 8 2.470 8.238 4.632 1.00 0.00 O ATOM 137 OD2 ASP A 8 3.333 9.500 3.112 1.00 0.00 O ATOM 0 H ASP A 8 0.059 8.302 4.077 1.00 0.00 H new ATOM 0 HA ASP A 8 0.425 6.196 2.300 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.527 7.396 1.664 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.175 8.495 1.855 1.00 0.00 H new ATOM 142 N TYR A 9 2.356 4.692 3.014 1.00 0.00 N ATOM 143 CA TYR A 9 3.272 3.688 3.613 1.00 0.00 C ATOM 144 C TYR A 9 2.677 3.256 4.947 1.00 0.00 C ATOM 145 O TYR A 9 3.363 3.141 5.945 1.00 0.00 O ATOM 146 CB TYR A 9 4.645 4.320 3.842 1.00 0.00 C ATOM 147 CG TYR A 9 5.598 3.867 2.764 1.00 0.00 C ATOM 148 CD1 TYR A 9 5.363 4.215 1.428 1.00 0.00 C ATOM 149 CD2 TYR A 9 6.722 3.104 3.100 1.00 0.00 C ATOM 150 CE1 TYR A 9 6.248 3.795 0.429 1.00 0.00 C ATOM 151 CE2 TYR A 9 7.608 2.686 2.102 1.00 0.00 C ATOM 152 CZ TYR A 9 7.372 3.032 0.766 1.00 0.00 C ATOM 153 OH TYR A 9 8.247 2.620 -0.217 1.00 0.00 O ATOM 0 H TYR A 9 2.075 4.508 2.051 1.00 0.00 H new ATOM 0 HA TYR A 9 3.388 2.830 2.951 1.00 0.00 H new ATOM 0 HB2 TYR A 9 4.562 5.407 3.834 1.00 0.00 H new ATOM 0 HB3 TYR A 9 5.028 4.036 4.822 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.498 4.808 1.169 1.00 0.00 H new ATOM 0 HD2 TYR A 9 6.905 2.838 4.131 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.064 4.059 -0.602 1.00 0.00 H new ATOM 0 HE2 TYR A 9 8.475 2.096 2.362 1.00 0.00 H new ATOM 0 HH TYR A 9 8.973 2.101 0.188 1.00 0.00 H new ATOM 163 N GLY A 10 1.394 3.039 4.970 1.00 0.00 N ATOM 164 CA GLY A 10 0.725 2.636 6.239 1.00 0.00 C ATOM 165 C GLY A 10 1.005 1.165 6.542 1.00 0.00 C ATOM 166 O GLY A 10 1.672 0.480 5.795 1.00 0.00 O ATOM 0 H GLY A 10 0.776 3.123 4.163 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.082 3.258 7.060 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.350 2.800 6.159 1.00 0.00 H new ATOM 170 N ARG A 11 0.494 0.676 7.637 1.00 0.00 N ATOM 171 CA ARG A 11 0.716 -0.751 7.996 1.00 0.00 C ATOM 172 C ARG A 11 -0.626 -1.480 7.965 1.00 0.00 C ATOM 173 O ARG A 11 -1.548 -1.127 8.674 1.00 0.00 O ATOM 174 CB ARG A 11 1.314 -0.837 9.401 1.00 0.00 C ATOM 175 CG ARG A 11 2.738 -0.281 9.387 1.00 0.00 C ATOM 176 CD ARG A 11 3.549 -0.933 10.507 1.00 0.00 C ATOM 177 NE ARG A 11 4.265 0.120 11.281 1.00 0.00 N ATOM 178 CZ ARG A 11 5.358 -0.178 11.923 1.00 0.00 C ATOM 179 NH1 ARG A 11 5.645 -1.425 12.181 1.00 0.00 N ATOM 180 NH2 ARG A 11 6.166 0.769 12.314 1.00 0.00 N ATOM 0 H ARG A 11 -0.070 1.206 8.301 1.00 0.00 H new ATOM 0 HA ARG A 11 1.404 -1.211 7.286 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.700 -0.274 10.104 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.320 -1.872 9.742 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.207 -0.476 8.423 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.719 0.801 9.519 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.890 -1.498 11.166 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.264 -1.641 10.088 1.00 0.00 H new ATOM 0 HE ARG A 11 3.900 1.072 11.308 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.013 -2.167 11.880 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.501 -1.658 12.684 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.942 1.744 12.117 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.022 0.534 12.817 1.00 0.00 H new ATOM 194 N CYS A 12 -0.753 -2.483 7.142 1.00 0.00 N ATOM 195 CA CYS A 12 -2.049 -3.212 7.070 1.00 0.00 C ATOM 196 C CYS A 12 -1.828 -4.623 6.527 1.00 0.00 C ATOM 197 O CYS A 12 -0.713 -5.083 6.391 1.00 0.00 O ATOM 198 CB CYS A 12 -2.996 -2.461 6.134 1.00 0.00 C ATOM 199 SG CYS A 12 -2.080 -1.894 4.678 1.00 0.00 S ATOM 0 H CYS A 12 -0.021 -2.827 6.520 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.479 -3.275 8.070 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.816 -3.111 5.830 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.439 -1.611 6.653 1.00 0.00 H new ATOM 204 N LYS A 13 -2.893 -5.304 6.208 1.00 0.00 N ATOM 205 CA LYS A 13 -2.767 -6.683 5.659 1.00 0.00 C ATOM 206 C LYS A 13 -3.722 -6.831 4.477 1.00 0.00 C ATOM 207 O LYS A 13 -4.601 -6.017 4.273 1.00 0.00 O ATOM 208 CB LYS A 13 -3.127 -7.732 6.722 1.00 0.00 C ATOM 209 CG LYS A 13 -3.203 -7.091 8.106 1.00 0.00 C ATOM 210 CD LYS A 13 -1.792 -6.955 8.683 1.00 0.00 C ATOM 211 CE LYS A 13 -1.813 -7.293 10.175 1.00 0.00 C ATOM 212 NZ LYS A 13 -1.004 -8.521 10.418 1.00 0.00 N ATOM 0 H LYS A 13 -3.850 -4.963 6.304 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.735 -6.842 5.346 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.083 -8.193 6.476 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.381 -8.527 6.724 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.676 -6.111 8.039 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.821 -7.699 8.767 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.108 -7.622 8.158 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.424 -5.940 8.535 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.412 -6.460 10.753 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.839 -7.448 10.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.018 -8.751 11.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.405 -9.314 9.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.023 -8.356 10.114 1.00 0.00 H new ATOM 226 N TRP A 14 -3.570 -7.866 3.703 1.00 0.00 N ATOM 227 CA TRP A 14 -4.483 -8.064 2.547 1.00 0.00 C ATOM 228 C TRP A 14 -5.871 -8.420 3.064 1.00 0.00 C ATOM 229 O TRP A 14 -6.845 -8.422 2.337 1.00 0.00 O ATOM 230 CB TRP A 14 -3.949 -9.193 1.674 1.00 0.00 C ATOM 231 CG TRP A 14 -2.508 -8.938 1.384 1.00 0.00 C ATOM 232 CD1 TRP A 14 -1.835 -7.805 1.694 1.00 0.00 C ATOM 233 CD2 TRP A 14 -1.545 -9.812 0.738 1.00 0.00 C ATOM 234 NE1 TRP A 14 -0.536 -7.931 1.274 1.00 0.00 N ATOM 235 CE2 TRP A 14 -0.307 -9.141 0.681 1.00 0.00 C ATOM 236 CE3 TRP A 14 -1.625 -11.103 0.201 1.00 0.00 C ATOM 237 CZ2 TRP A 14 0.814 -9.716 0.118 1.00 0.00 C ATOM 238 CZ3 TRP A 14 -0.490 -11.700 -0.376 1.00 0.00 C ATOM 239 CH2 TRP A 14 0.731 -11.005 -0.418 1.00 0.00 C ATOM 0 H TRP A 14 -2.854 -8.583 3.821 1.00 0.00 H new ATOM 0 HA TRP A 14 -4.541 -7.150 1.956 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.068 -10.150 2.181 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.516 -9.252 0.745 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.253 -6.942 2.191 1.00 0.00 H new ATOM 0 HE1 TRP A 14 0.174 -7.208 1.390 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.561 -11.641 0.230 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 1.748 -9.175 0.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.557 -12.696 -0.788 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.601 -11.465 -0.862 1.00 0.00 H new ATOM 250 N GLY A 15 -5.959 -8.714 4.324 1.00 0.00 N ATOM 251 CA GLY A 15 -7.274 -9.074 4.925 1.00 0.00 C ATOM 252 C GLY A 15 -7.562 -8.164 6.123 1.00 0.00 C ATOM 253 O GLY A 15 -8.480 -8.401 6.883 1.00 0.00 O ATOM 0 H GLY A 15 -5.172 -8.722 4.973 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.064 -8.973 4.181 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.266 -10.117 5.242 1.00 0.00 H new ATOM 257 N GLY A 16 -6.788 -7.126 6.305 1.00 0.00 N ATOM 258 CA GLY A 16 -7.031 -6.215 7.457 1.00 0.00 C ATOM 259 C GLY A 16 -7.598 -4.888 6.950 1.00 0.00 C ATOM 260 O GLY A 16 -8.602 -4.848 6.267 1.00 0.00 O ATOM 0 H GLY A 16 -6.002 -6.872 5.707 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.727 -6.676 8.158 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.101 -6.042 7.999 1.00 0.00 H new ATOM 264 N THR A 17 -6.965 -3.797 7.284 1.00 0.00 N ATOM 265 CA THR A 17 -7.467 -2.468 6.827 1.00 0.00 C ATOM 266 C THR A 17 -6.815 -2.087 5.490 1.00 0.00 C ATOM 267 O THR A 17 -5.624 -2.248 5.321 1.00 0.00 O ATOM 268 CB THR A 17 -7.128 -1.412 7.871 1.00 0.00 C ATOM 269 OG1 THR A 17 -7.608 -1.830 9.141 1.00 0.00 O ATOM 270 CG2 THR A 17 -7.780 -0.082 7.487 1.00 0.00 C ATOM 0 H THR A 17 -6.120 -3.768 7.855 1.00 0.00 H new ATOM 0 HA THR A 17 -8.547 -2.524 6.694 1.00 0.00 H new ATOM 0 HB THR A 17 -6.047 -1.282 7.917 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.388 -1.152 9.813 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.536 0.672 8.235 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.407 0.238 6.514 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.862 -0.208 7.438 1.00 0.00 H new ATOM 278 N PRO A 18 -7.615 -1.575 4.585 1.00 0.00 N ATOM 279 CA PRO A 18 -7.142 -1.142 3.256 1.00 0.00 C ATOM 280 C PRO A 18 -6.500 0.249 3.358 1.00 0.00 C ATOM 281 O PRO A 18 -6.042 0.653 4.408 1.00 0.00 O ATOM 282 CB PRO A 18 -8.428 -1.095 2.421 1.00 0.00 C ATOM 283 CG PRO A 18 -9.596 -0.938 3.424 1.00 0.00 C ATOM 284 CD PRO A 18 -9.066 -1.386 4.797 1.00 0.00 C ATOM 0 HA PRO A 18 -6.386 -1.798 2.825 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.405 -0.262 1.719 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.542 -2.005 1.832 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.938 0.096 3.460 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -10.449 -1.545 3.122 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.262 -0.636 5.563 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.543 -2.309 5.126 1.00 0.00 H new ATOM 292 N CYS A 19 -6.485 0.995 2.284 1.00 0.00 N ATOM 293 CA CYS A 19 -5.907 2.349 2.321 1.00 0.00 C ATOM 294 C CYS A 19 -7.034 3.329 2.010 1.00 0.00 C ATOM 295 O CYS A 19 -7.987 3.006 1.330 1.00 0.00 O ATOM 296 CB CYS A 19 -4.790 2.477 1.278 1.00 0.00 C ATOM 297 SG CYS A 19 -3.888 0.909 1.147 1.00 0.00 S ATOM 0 H CYS A 19 -6.856 0.710 1.377 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.473 2.557 3.299 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.213 2.746 0.310 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.106 3.278 1.560 1.00 0.00 H new ATOM 302 N CYS A 20 -6.937 4.507 2.518 1.00 0.00 N ATOM 303 CA CYS A 20 -7.997 5.523 2.290 1.00 0.00 C ATOM 304 C CYS A 20 -7.723 6.254 0.992 1.00 0.00 C ATOM 305 O CYS A 20 -8.362 6.028 -0.016 1.00 0.00 O ATOM 306 CB CYS A 20 -7.971 6.557 3.413 1.00 0.00 C ATOM 307 SG CYS A 20 -8.521 5.814 4.970 1.00 0.00 S ATOM 0 H CYS A 20 -6.157 4.824 3.094 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.963 5.019 2.256 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.962 6.952 3.528 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.616 7.398 3.157 1.00 0.00 H new ATOM 312 N ARG A 21 -6.785 7.156 1.044 1.00 0.00 N ATOM 313 CA ARG A 21 -6.432 7.970 -0.139 1.00 0.00 C ATOM 314 C ARG A 21 -6.647 7.178 -1.428 1.00 0.00 C ATOM 315 O ARG A 21 -7.477 7.515 -2.250 1.00 0.00 O ATOM 316 CB ARG A 21 -4.968 8.403 -0.045 1.00 0.00 C ATOM 317 CG ARG A 21 -4.795 9.761 -0.721 1.00 0.00 C ATOM 318 CD ARG A 21 -3.457 9.799 -1.462 1.00 0.00 C ATOM 319 NE ARG A 21 -3.698 9.765 -2.933 1.00 0.00 N ATOM 320 CZ ARG A 21 -2.857 10.345 -3.743 1.00 0.00 C ATOM 321 NH1 ARG A 21 -2.963 11.622 -3.990 1.00 0.00 N ATOM 322 NH2 ARG A 21 -1.908 9.648 -4.308 1.00 0.00 N ATOM 0 H ARG A 21 -6.238 7.364 1.879 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.078 8.848 -0.159 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.662 8.463 0.999 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.327 7.662 -0.523 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.614 9.938 -1.419 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.833 10.556 0.023 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.907 10.701 -1.194 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.841 8.950 -1.165 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.520 9.289 -3.305 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.704 12.167 -3.549 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.305 12.075 -4.624 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.825 8.650 -4.116 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.250 10.102 -4.942 1.00 0.00 H new ATOM 336 N GLY A 22 -5.902 6.130 -1.607 1.00 0.00 N ATOM 337 CA GLY A 22 -6.045 5.302 -2.836 1.00 0.00 C ATOM 338 C GLY A 22 -4.811 4.417 -2.977 1.00 0.00 C ATOM 339 O GLY A 22 -4.308 4.193 -4.061 1.00 0.00 O ATOM 0 H GLY A 22 -5.192 5.806 -0.950 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.944 4.689 -2.776 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.153 5.942 -3.712 1.00 0.00 H new ATOM 343 N ARG A 23 -4.318 3.916 -1.879 1.00 0.00 N ATOM 344 CA ARG A 23 -3.112 3.047 -1.923 1.00 0.00 C ATOM 345 C ARG A 23 -3.537 1.592 -1.740 1.00 0.00 C ATOM 346 O ARG A 23 -4.682 1.301 -1.455 1.00 0.00 O ATOM 347 CB ARG A 23 -2.166 3.449 -0.790 1.00 0.00 C ATOM 348 CG ARG A 23 -1.807 4.929 -0.934 1.00 0.00 C ATOM 349 CD ARG A 23 -0.781 5.317 0.133 1.00 0.00 C ATOM 350 NE ARG A 23 -1.463 5.470 1.450 1.00 0.00 N ATOM 351 CZ ARG A 23 -2.310 6.444 1.641 1.00 0.00 C ATOM 352 NH1 ARG A 23 -1.887 7.677 1.692 1.00 0.00 N ATOM 353 NH2 ARG A 23 -3.581 6.185 1.784 1.00 0.00 N ATOM 0 H ARG A 23 -4.702 4.073 -0.947 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.605 3.161 -2.881 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.639 3.270 0.175 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.263 2.839 -0.821 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.402 5.120 -1.928 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.702 5.542 -0.831 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.005 4.554 0.200 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.289 6.249 -0.143 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.267 4.811 2.204 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.893 7.880 1.583 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.550 8.438 1.841 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.912 5.221 1.746 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.243 6.946 1.933 1.00 0.00 H new ATOM 367 N GLY A 24 -2.627 0.675 -1.896 1.00 0.00 N ATOM 368 CA GLY A 24 -2.981 -0.760 -1.723 1.00 0.00 C ATOM 369 C GLY A 24 -1.991 -1.406 -0.760 1.00 0.00 C ATOM 370 O GLY A 24 -0.796 -1.213 -0.859 1.00 0.00 O ATOM 0 H GLY A 24 -1.652 0.856 -2.136 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.996 -0.853 -1.337 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.958 -1.272 -2.685 1.00 0.00 H new ATOM 374 N CYS A 25 -2.479 -2.169 0.174 1.00 0.00 N ATOM 375 CA CYS A 25 -1.564 -2.824 1.149 1.00 0.00 C ATOM 376 C CYS A 25 -0.645 -3.795 0.415 1.00 0.00 C ATOM 377 O CYS A 25 -0.940 -4.964 0.270 1.00 0.00 O ATOM 378 CB CYS A 25 -2.382 -3.577 2.184 1.00 0.00 C ATOM 379 SG CYS A 25 -1.493 -3.596 3.760 1.00 0.00 S ATOM 0 H CYS A 25 -3.471 -2.368 0.306 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.961 -2.065 1.647 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.355 -3.102 2.309 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.566 -4.597 1.846 1.00 0.00 H new ATOM 384 N ILE A 26 0.469 -3.313 -0.052 1.00 0.00 N ATOM 385 CA ILE A 26 1.418 -4.198 -0.785 1.00 0.00 C ATOM 386 C ILE A 26 2.453 -4.751 0.201 1.00 0.00 C ATOM 387 O ILE A 26 3.094 -4.015 0.924 1.00 0.00 O ATOM 388 CB ILE A 26 2.094 -3.391 -1.918 1.00 0.00 C ATOM 389 CG1 ILE A 26 1.732 -4.029 -3.261 1.00 0.00 C ATOM 390 CG2 ILE A 26 3.624 -3.372 -1.769 1.00 0.00 C ATOM 391 CD1 ILE A 26 0.212 -4.023 -3.433 1.00 0.00 C ATOM 0 H ILE A 26 0.766 -2.342 0.041 1.00 0.00 H new ATOM 0 HA ILE A 26 0.888 -5.039 -1.233 1.00 0.00 H new ATOM 0 HB ILE A 26 1.737 -2.363 -1.865 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.203 -3.480 -4.076 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.110 -5.050 -3.305 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.062 -2.795 -2.584 1.00 0.00 H new ATOM 0 HG22 ILE A 26 3.891 -2.915 -0.816 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.005 -4.393 -1.801 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.048 -4.477 -4.389 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.248 -4.591 -2.625 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.153 -2.996 -3.408 1.00 0.00 H new ATOM 403 N CYS A 27 2.622 -6.043 0.229 1.00 0.00 N ATOM 404 CA CYS A 27 3.615 -6.640 1.161 1.00 0.00 C ATOM 405 C CYS A 27 4.856 -7.060 0.372 1.00 0.00 C ATOM 406 O CYS A 27 4.995 -6.754 -0.795 1.00 0.00 O ATOM 407 CB CYS A 27 3.004 -7.867 1.841 1.00 0.00 C ATOM 408 SG CYS A 27 3.562 -7.947 3.561 1.00 0.00 S ATOM 0 H CYS A 27 2.115 -6.710 -0.353 1.00 0.00 H new ATOM 0 HA CYS A 27 3.892 -5.907 1.919 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.916 -7.813 1.803 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.297 -8.773 1.310 1.00 0.00 H new ATOM 413 N SER A 28 5.756 -7.764 1.000 1.00 0.00 N ATOM 414 CA SER A 28 6.985 -8.212 0.285 1.00 0.00 C ATOM 415 C SER A 28 6.739 -9.598 -0.306 1.00 0.00 C ATOM 416 O SER A 28 7.657 -10.357 -0.545 1.00 0.00 O ATOM 417 CB SER A 28 8.144 -8.280 1.274 1.00 0.00 C ATOM 418 OG SER A 28 9.353 -7.945 0.606 1.00 0.00 O ATOM 0 H SER A 28 5.694 -8.049 1.977 1.00 0.00 H new ATOM 0 HA SER A 28 7.228 -7.510 -0.513 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.971 -7.593 2.102 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.216 -9.281 1.699 1.00 0.00 H new ATOM 0 HG SER A 28 10.099 -7.986 1.240 1.00 0.00 H new ATOM 424 N ILE A 29 5.500 -9.925 -0.543 1.00 0.00 N ATOM 425 CA ILE A 29 5.156 -11.247 -1.115 1.00 0.00 C ATOM 426 C ILE A 29 5.329 -12.333 -0.046 1.00 0.00 C ATOM 427 O ILE A 29 5.315 -13.514 -0.335 1.00 0.00 O ATOM 428 CB ILE A 29 6.031 -11.504 -2.340 1.00 0.00 C ATOM 429 CG1 ILE A 29 5.141 -12.054 -3.450 1.00 0.00 C ATOM 430 CG2 ILE A 29 7.157 -12.494 -2.029 1.00 0.00 C ATOM 431 CD1 ILE A 29 5.993 -12.435 -4.663 1.00 0.00 C ATOM 0 H ILE A 29 4.701 -9.318 -0.360 1.00 0.00 H new ATOM 0 HA ILE A 29 4.114 -11.265 -1.434 1.00 0.00 H new ATOM 0 HB ILE A 29 6.500 -10.570 -2.649 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.594 -12.926 -3.091 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.399 -11.308 -3.736 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.759 -12.653 -2.924 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.786 -12.092 -1.235 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.728 -13.443 -1.707 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.350 -12.827 -5.451 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.519 -11.554 -5.029 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.718 -13.196 -4.374 1.00 0.00 H new ATOM 443 N MET A 30 5.492 -11.937 1.186 1.00 0.00 N ATOM 444 CA MET A 30 5.666 -12.936 2.276 1.00 0.00 C ATOM 445 C MET A 30 4.636 -12.679 3.381 1.00 0.00 C ATOM 446 O MET A 30 4.483 -13.465 4.293 1.00 0.00 O ATOM 447 CB MET A 30 7.075 -12.813 2.854 1.00 0.00 C ATOM 448 CG MET A 30 7.912 -14.012 2.409 1.00 0.00 C ATOM 449 SD MET A 30 7.120 -15.540 2.968 1.00 0.00 S ATOM 450 CE MET A 30 8.521 -16.643 2.666 1.00 0.00 C ATOM 0 H MET A 30 5.512 -10.962 1.485 1.00 0.00 H new ATOM 0 HA MET A 30 5.521 -13.939 1.875 1.00 0.00 H new ATOM 0 HB2 MET A 30 7.539 -11.886 2.517 1.00 0.00 H new ATOM 0 HB3 MET A 30 7.031 -12.770 3.942 1.00 0.00 H new ATOM 0 HG2 MET A 30 8.011 -14.017 1.324 1.00 0.00 H new ATOM 0 HG3 MET A 30 8.919 -13.940 2.821 1.00 0.00 H new ATOM 0 HE1 MET A 30 8.250 -17.661 2.947 1.00 0.00 H new ATOM 0 HE2 MET A 30 8.784 -16.616 1.609 1.00 0.00 H new ATOM 0 HE3 MET A 30 9.375 -16.318 3.261 1.00 0.00 H new ATOM 460 N GLY A 31 3.928 -11.583 3.307 1.00 0.00 N ATOM 461 CA GLY A 31 2.910 -11.282 4.354 1.00 0.00 C ATOM 462 C GLY A 31 3.612 -10.831 5.636 1.00 0.00 C ATOM 463 O GLY A 31 3.191 -11.147 6.731 1.00 0.00 O ATOM 0 H GLY A 31 4.011 -10.885 2.568 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.233 -10.502 4.004 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.303 -12.166 4.551 1.00 0.00 H new ATOM 467 N THR A 32 4.684 -10.097 5.511 1.00 0.00 N ATOM 468 CA THR A 32 5.414 -9.634 6.726 1.00 0.00 C ATOM 469 C THR A 32 5.361 -8.108 6.812 1.00 0.00 C ATOM 470 O THR A 32 4.592 -7.547 7.567 1.00 0.00 O ATOM 471 CB THR A 32 6.872 -10.091 6.646 1.00 0.00 C ATOM 472 OG1 THR A 32 7.095 -10.743 5.404 1.00 0.00 O ATOM 473 CG2 THR A 32 7.168 -11.060 7.790 1.00 0.00 C ATOM 0 H THR A 32 5.085 -9.798 4.622 1.00 0.00 H new ATOM 0 HA THR A 32 4.945 -10.059 7.613 1.00 0.00 H new ATOM 0 HB THR A 32 7.529 -9.225 6.726 1.00 0.00 H new ATOM 0 HG1 THR A 32 8.029 -11.035 5.351 1.00 0.00 H new ATOM 0 HG21 THR A 32 8.207 -11.385 7.732 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.997 -10.560 8.744 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.512 -11.927 7.712 1.00 0.00 H new ATOM 481 N ASN A 33 6.183 -7.436 6.055 1.00 0.00 N ATOM 482 CA ASN A 33 6.196 -5.953 6.093 1.00 0.00 C ATOM 483 C ASN A 33 5.106 -5.398 5.172 1.00 0.00 C ATOM 484 O ASN A 33 5.376 -4.627 4.272 1.00 0.00 O ATOM 485 CB ASN A 33 7.563 -5.439 5.632 1.00 0.00 C ATOM 486 CG ASN A 33 8.244 -4.696 6.784 1.00 0.00 C ATOM 487 OD1 ASN A 33 8.801 -5.310 7.673 1.00 0.00 O ATOM 488 ND2 ASN A 33 8.226 -3.391 6.805 1.00 0.00 N ATOM 0 H ASN A 33 6.850 -7.857 5.408 1.00 0.00 H new ATOM 0 HA ASN A 33 6.007 -5.621 7.114 1.00 0.00 H new ATOM 0 HB2 ASN A 33 8.185 -6.272 5.304 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.444 -4.774 4.776 1.00 0.00 H new ATOM 0 HD21 ASN A 33 8.679 -2.887 7.567 1.00 0.00 H new ATOM 0 HD22 ASN A 33 7.759 -2.875 6.059 1.00 0.00 H new ATOM 495 N CYS A 34 3.876 -5.778 5.389 1.00 0.00 N ATOM 496 CA CYS A 34 2.773 -5.266 4.528 1.00 0.00 C ATOM 497 C CYS A 34 2.521 -3.792 4.852 1.00 0.00 C ATOM 498 O CYS A 34 2.562 -3.384 5.997 1.00 0.00 O ATOM 499 CB CYS A 34 1.502 -6.073 4.795 1.00 0.00 C ATOM 500 SG CYS A 34 1.857 -7.846 4.645 1.00 0.00 S ATOM 0 H CYS A 34 3.588 -6.421 6.126 1.00 0.00 H new ATOM 0 HA CYS A 34 3.051 -5.366 3.479 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.123 -5.852 5.793 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.724 -5.787 4.087 1.00 0.00 H new ATOM 505 N GLU A 35 2.262 -2.987 3.858 1.00 0.00 N ATOM 506 CA GLU A 35 2.015 -1.548 4.121 1.00 0.00 C ATOM 507 C GLU A 35 1.234 -0.925 2.960 1.00 0.00 C ATOM 508 O GLU A 35 1.352 -1.341 1.825 1.00 0.00 O ATOM 509 CB GLU A 35 3.356 -0.826 4.276 1.00 0.00 C ATOM 510 CG GLU A 35 4.088 -1.363 5.509 1.00 0.00 C ATOM 511 CD GLU A 35 5.228 -0.415 5.881 1.00 0.00 C ATOM 512 OE1 GLU A 35 6.297 -0.550 5.308 1.00 0.00 O ATOM 513 OE2 GLU A 35 5.013 0.433 6.732 1.00 0.00 O ATOM 0 H GLU A 35 2.212 -3.266 2.878 1.00 0.00 H new ATOM 0 HA GLU A 35 1.431 -1.448 5.036 1.00 0.00 H new ATOM 0 HB2 GLU A 35 3.966 -0.975 3.385 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.193 0.247 4.376 1.00 0.00 H new ATOM 0 HG2 GLU A 35 3.394 -1.458 6.344 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.481 -2.359 5.306 1.00 0.00 H new ATOM 520 N CYS A 36 0.447 0.082 3.239 1.00 0.00 N ATOM 521 CA CYS A 36 -0.329 0.745 2.154 1.00 0.00 C ATOM 522 C CYS A 36 0.627 1.613 1.336 1.00 0.00 C ATOM 523 O CYS A 36 1.096 2.636 1.800 1.00 0.00 O ATOM 524 CB CYS A 36 -1.420 1.635 2.760 1.00 0.00 C ATOM 525 SG CYS A 36 -2.960 0.694 2.930 1.00 0.00 S ATOM 0 H CYS A 36 0.310 0.472 4.171 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.796 -0.010 1.522 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.100 2.005 3.734 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.584 2.507 2.126 1.00 0.00 H new ATOM 530 N LYS A 37 0.931 1.207 0.130 1.00 0.00 N ATOM 531 CA LYS A 37 1.866 1.999 -0.715 1.00 0.00 C ATOM 532 C LYS A 37 1.101 2.619 -1.891 1.00 0.00 C ATOM 533 O LYS A 37 0.062 2.127 -2.283 1.00 0.00 O ATOM 534 CB LYS A 37 2.959 1.075 -1.246 1.00 0.00 C ATOM 535 CG LYS A 37 4.114 1.021 -0.243 1.00 0.00 C ATOM 536 CD LYS A 37 4.960 -0.227 -0.503 1.00 0.00 C ATOM 537 CE LYS A 37 6.380 0.190 -0.888 1.00 0.00 C ATOM 538 NZ LYS A 37 6.336 1.026 -2.121 1.00 0.00 N ATOM 0 H LYS A 37 0.569 0.358 -0.305 1.00 0.00 H new ATOM 0 HA LYS A 37 2.313 2.796 -0.121 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.557 0.075 -1.408 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.317 1.435 -2.210 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.730 1.916 -0.333 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.725 1.003 0.775 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.983 -0.856 0.387 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.515 -0.821 -1.301 1.00 0.00 H new ATOM 0 HE2 LYS A 37 6.840 0.749 -0.073 1.00 0.00 H new ATOM 0 HE3 LYS A 37 6.997 -0.693 -1.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 7.207 0.881 -2.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.515 0.752 -2.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.255 2.029 -1.858 1.00 0.00 H new ATOM 552 N PRO A 38 1.646 3.688 -2.417 1.00 0.00 N ATOM 553 CA PRO A 38 1.044 4.415 -3.548 1.00 0.00 C ATOM 554 C PRO A 38 1.258 3.657 -4.864 1.00 0.00 C ATOM 555 O PRO A 38 2.287 3.775 -5.501 1.00 0.00 O ATOM 556 CB PRO A 38 1.790 5.752 -3.556 1.00 0.00 C ATOM 557 CG PRO A 38 3.123 5.511 -2.814 1.00 0.00 C ATOM 558 CD PRO A 38 2.913 4.267 -1.933 1.00 0.00 C ATOM 0 HA PRO A 38 -0.035 4.534 -3.448 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.969 6.091 -4.576 1.00 0.00 H new ATOM 0 HB3 PRO A 38 1.204 6.527 -3.061 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.938 5.353 -3.521 1.00 0.00 H new ATOM 0 HG3 PRO A 38 3.391 6.376 -2.207 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.738 3.562 -2.037 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.852 4.533 -0.878 1.00 0.00 H new