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 Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0246 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -121:sc= -0.0545 (180deg=-0.518) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0314 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 37 LYS NZ :NH3+ 153:sc= -0.159 (180deg=-0.979) USER MOD ----------------------------------------------------------------- ATOM 69 N CYS A 4 -9.623 2.790 7.306 1.00 0.00 N ATOM 70 CA CYS A 4 -8.547 2.589 6.298 1.00 0.00 C ATOM 71 C CYS A 4 -7.252 3.244 6.784 1.00 0.00 C ATOM 72 O CYS A 4 -7.166 3.718 7.900 1.00 0.00 O ATOM 73 CB CYS A 4 -8.973 3.212 4.975 1.00 0.00 C ATOM 74 SG CYS A 4 -9.483 4.925 5.249 1.00 0.00 S ATOM 0 HA CYS A 4 -8.375 1.522 6.159 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.149 3.177 4.263 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.794 2.642 4.541 1.00 0.00 H new ATOM 79 N ILE A 5 -6.243 3.273 5.956 1.00 0.00 N ATOM 80 CA ILE A 5 -4.952 3.895 6.372 1.00 0.00 C ATOM 81 C ILE A 5 -4.661 5.112 5.493 1.00 0.00 C ATOM 82 O ILE A 5 -4.218 4.986 4.368 1.00 0.00 O ATOM 83 CB ILE A 5 -3.824 2.876 6.217 1.00 0.00 C ATOM 84 CG1 ILE A 5 -4.085 1.687 7.141 1.00 0.00 C ATOM 85 CG2 ILE A 5 -2.489 3.522 6.588 1.00 0.00 C ATOM 86 CD1 ILE A 5 -4.942 0.655 6.408 1.00 0.00 C ATOM 0 H ILE A 5 -6.256 2.893 5.009 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.021 4.209 7.414 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.785 2.536 5.182 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -3.141 1.239 7.451 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.592 2.020 8.047 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -1.688 2.792 6.476 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -2.301 4.371 5.931 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -2.526 3.865 7.622 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.130 -0.194 7.065 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.891 1.108 6.120 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.417 0.314 5.515 1.00 0.00 H new ATOM 98 N ALA A 6 -4.908 6.290 5.994 1.00 0.00 N ATOM 99 CA ALA A 6 -4.647 7.511 5.189 1.00 0.00 C ATOM 100 C ALA A 6 -3.180 7.918 5.332 1.00 0.00 C ATOM 101 O ALA A 6 -2.757 8.935 4.821 1.00 0.00 O ATOM 102 CB ALA A 6 -5.542 8.648 5.682 1.00 0.00 C ATOM 0 H ALA A 6 -5.280 6.458 6.929 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.864 7.305 4.141 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.351 9.544 5.091 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.588 8.360 5.576 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.327 8.852 6.731 1.00 0.00 H new ATOM 108 N LYS A 7 -2.401 7.133 6.021 1.00 0.00 N ATOM 109 CA LYS A 7 -0.966 7.477 6.194 1.00 0.00 C ATOM 110 C LYS A 7 -0.151 6.858 5.058 1.00 0.00 C ATOM 111 O LYS A 7 0.208 5.698 5.107 1.00 0.00 O ATOM 112 CB LYS A 7 -0.468 6.928 7.533 1.00 0.00 C ATOM 113 CG LYS A 7 -0.278 8.081 8.520 1.00 0.00 C ATOM 114 CD LYS A 7 -1.644 8.560 9.016 1.00 0.00 C ATOM 115 CE LYS A 7 -1.667 8.540 10.545 1.00 0.00 C ATOM 116 NZ LYS A 7 -1.327 9.896 11.063 1.00 0.00 N ATOM 0 H LYS A 7 -2.698 6.267 6.472 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.849 8.561 6.177 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.183 6.209 7.932 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.473 6.397 7.393 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.333 7.756 9.362 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.254 8.902 8.039 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.842 9.568 8.652 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.432 7.918 8.621 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.652 8.239 10.901 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.954 7.806 10.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.342 9.884 12.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.378 10.166 10.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.023 10.585 10.714 1.00 0.00 H new ATOM 130 N ASP A 8 0.145 7.620 4.037 1.00 0.00 N ATOM 131 CA ASP A 8 0.940 7.072 2.905 1.00 0.00 C ATOM 132 C ASP A 8 2.082 6.231 3.467 1.00 0.00 C ATOM 133 O ASP A 8 2.743 6.615 4.411 1.00 0.00 O ATOM 134 CB ASP A 8 1.514 8.222 2.074 1.00 0.00 C ATOM 135 CG ASP A 8 1.394 7.884 0.587 1.00 0.00 C ATOM 136 OD1 ASP A 8 0.434 7.224 0.225 1.00 0.00 O ATOM 137 OD2 ASP A 8 2.265 8.290 -0.164 1.00 0.00 O ATOM 0 H ASP A 8 -0.131 8.597 3.941 1.00 0.00 H new ATOM 0 HA ASP A 8 0.302 6.457 2.270 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.978 9.146 2.293 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.558 8.389 2.337 1.00 0.00 H new ATOM 142 N TYR A 9 2.310 5.081 2.906 1.00 0.00 N ATOM 143 CA TYR A 9 3.401 4.211 3.419 1.00 0.00 C ATOM 144 C TYR A 9 3.067 3.804 4.853 1.00 0.00 C ATOM 145 O TYR A 9 3.882 3.912 5.747 1.00 0.00 O ATOM 146 CB TYR A 9 4.711 4.998 3.405 1.00 0.00 C ATOM 147 CG TYR A 9 5.514 4.645 2.176 1.00 0.00 C ATOM 148 CD1 TYR A 9 5.113 5.118 0.921 1.00 0.00 C ATOM 149 CD2 TYR A 9 6.663 3.855 2.294 1.00 0.00 C ATOM 150 CE1 TYR A 9 5.862 4.799 -0.218 1.00 0.00 C ATOM 151 CE2 TYR A 9 7.412 3.536 1.155 1.00 0.00 C ATOM 152 CZ TYR A 9 7.011 4.008 -0.101 1.00 0.00 C ATOM 153 OH TYR A 9 7.750 3.694 -1.223 1.00 0.00 O ATOM 0 H TYR A 9 1.789 4.705 2.114 1.00 0.00 H new ATOM 0 HA TYR A 9 3.503 3.322 2.796 1.00 0.00 H new ATOM 0 HB2 TYR A 9 4.502 6.068 3.418 1.00 0.00 H new ATOM 0 HB3 TYR A 9 5.288 4.775 4.303 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.227 5.728 0.831 1.00 0.00 H new ATOM 0 HD2 TYR A 9 6.972 3.492 3.263 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.553 5.163 -1.187 1.00 0.00 H new ATOM 0 HE2 TYR A 9 8.299 2.926 1.245 1.00 0.00 H new ATOM 0 HH TYR A 9 8.516 3.139 -0.966 1.00 0.00 H new ATOM 163 N GLY A 10 1.865 3.347 5.079 1.00 0.00 N ATOM 164 CA GLY A 10 1.469 2.945 6.462 1.00 0.00 C ATOM 165 C GLY A 10 1.566 1.424 6.610 1.00 0.00 C ATOM 166 O GLY A 10 2.231 0.756 5.845 1.00 0.00 O ATOM 0 H GLY A 10 1.141 3.234 4.369 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.116 3.432 7.191 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.451 3.275 6.669 1.00 0.00 H new ATOM 170 N ARG A 11 0.902 0.872 7.591 1.00 0.00 N ATOM 171 CA ARG A 11 0.944 -0.605 7.787 1.00 0.00 C ATOM 172 C ARG A 11 -0.475 -1.159 7.632 1.00 0.00 C ATOM 173 O ARG A 11 -1.434 -0.550 8.062 1.00 0.00 O ATOM 174 CB ARG A 11 1.483 -0.926 9.185 1.00 0.00 C ATOM 175 CG ARG A 11 0.401 -0.653 10.228 1.00 0.00 C ATOM 176 CD ARG A 11 1.006 -0.747 11.630 1.00 0.00 C ATOM 177 NE ARG A 11 0.843 -2.136 12.148 1.00 0.00 N ATOM 178 CZ ARG A 11 1.145 -3.154 11.389 1.00 0.00 C ATOM 179 NH1 ARG A 11 0.242 -3.668 10.599 1.00 0.00 N ATOM 180 NH2 ARG A 11 2.349 -3.659 11.422 1.00 0.00 N ATOM 0 H ARG A 11 0.332 1.382 8.266 1.00 0.00 H new ATOM 0 HA ARG A 11 1.601 -1.062 7.047 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.795 -1.969 9.235 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.364 -0.320 9.394 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.028 0.337 10.071 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.411 -1.373 10.122 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.062 -0.480 11.601 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.516 -0.038 12.298 1.00 0.00 H new ATOM 0 HE ARG A 11 0.496 -2.290 13.095 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.699 -3.274 10.575 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.477 -4.464 10.005 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.053 -3.258 12.041 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.585 -4.455 10.829 1.00 0.00 H new ATOM 194 N CYS A 12 -0.626 -2.296 7.008 1.00 0.00 N ATOM 195 CA CYS A 12 -1.999 -2.851 6.824 1.00 0.00 C ATOM 196 C CYS A 12 -1.936 -4.352 6.526 1.00 0.00 C ATOM 197 O CYS A 12 -0.900 -4.978 6.628 1.00 0.00 O ATOM 198 CB CYS A 12 -2.685 -2.134 5.657 1.00 0.00 C ATOM 199 SG CYS A 12 -1.455 -1.664 4.413 1.00 0.00 S ATOM 0 H CYS A 12 0.131 -2.859 6.622 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.565 -2.697 7.743 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.436 -2.785 5.210 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.206 -1.248 6.019 1.00 0.00 H new ATOM 204 N LYS A 13 -3.051 -4.929 6.159 1.00 0.00 N ATOM 205 CA LYS A 13 -3.085 -6.387 5.849 1.00 0.00 C ATOM 206 C LYS A 13 -3.883 -6.608 4.559 1.00 0.00 C ATOM 207 O LYS A 13 -4.799 -5.871 4.255 1.00 0.00 O ATOM 208 CB LYS A 13 -3.758 -7.130 7.008 1.00 0.00 C ATOM 209 CG LYS A 13 -3.717 -8.638 6.752 1.00 0.00 C ATOM 210 CD LYS A 13 -3.385 -9.369 8.054 1.00 0.00 C ATOM 211 CE LYS A 13 -1.871 -9.556 8.166 1.00 0.00 C ATOM 212 NZ LYS A 13 -1.481 -9.607 9.603 1.00 0.00 N ATOM 0 H LYS A 13 -3.945 -4.448 6.061 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.071 -6.764 5.716 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.251 -6.897 7.944 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.791 -6.798 7.114 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.678 -8.978 6.367 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.970 -8.868 5.993 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.755 -8.800 8.907 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.884 -10.338 8.076 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.569 -10.475 7.664 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.355 -8.736 7.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.452 -9.734 9.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.755 -8.719 10.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.963 -10.404 10.066 1.00 0.00 H new ATOM 226 N TRP A 14 -3.541 -7.609 3.793 1.00 0.00 N ATOM 227 CA TRP A 14 -4.281 -7.862 2.521 1.00 0.00 C ATOM 228 C TRP A 14 -5.711 -8.266 2.839 1.00 0.00 C ATOM 229 O TRP A 14 -6.612 -8.127 2.035 1.00 0.00 O ATOM 230 CB TRP A 14 -3.603 -8.990 1.748 1.00 0.00 C ATOM 231 CG TRP A 14 -2.205 -8.595 1.412 1.00 0.00 C ATOM 232 CD1 TRP A 14 -1.574 -7.488 1.868 1.00 0.00 C ATOM 233 CD2 TRP A 14 -1.249 -9.280 0.557 1.00 0.00 C ATOM 234 NE1 TRP A 14 -0.305 -7.456 1.346 1.00 0.00 N ATOM 235 CE2 TRP A 14 -0.056 -8.530 0.538 1.00 0.00 C ATOM 236 CE3 TRP A 14 -1.298 -10.465 -0.194 1.00 0.00 C ATOM 237 CZ2 TRP A 14 1.048 -8.924 -0.192 1.00 0.00 C ATOM 238 CZ3 TRP A 14 -0.179 -10.877 -0.941 1.00 0.00 C ATOM 239 CH2 TRP A 14 0.995 -10.105 -0.939 1.00 0.00 C ATOM 0 H TRP A 14 -2.783 -8.262 3.992 1.00 0.00 H new ATOM 0 HA TRP A 14 -4.280 -6.954 1.918 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.601 -9.903 2.344 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.160 -9.206 0.836 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -1.999 -6.751 2.533 1.00 0.00 H new ATOM 0 HE1 TRP A 14 0.372 -6.718 1.538 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.198 -11.062 -0.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 1.946 -8.324 -0.186 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.223 -11.789 -1.518 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.853 -10.423 -1.512 1.00 0.00 H new ATOM 250 N GLY A 15 -5.911 -8.770 4.008 1.00 0.00 N ATOM 251 CA GLY A 15 -7.276 -9.205 4.421 1.00 0.00 C ATOM 252 C GLY A 15 -7.767 -8.336 5.581 1.00 0.00 C ATOM 253 O GLY A 15 -8.713 -8.673 6.264 1.00 0.00 O ATOM 0 H GLY A 15 -5.185 -8.905 4.711 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.963 -9.126 3.579 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.259 -10.253 4.721 1.00 0.00 H new ATOM 257 N GLY A 16 -7.134 -7.217 5.808 1.00 0.00 N ATOM 258 CA GLY A 16 -7.569 -6.330 6.924 1.00 0.00 C ATOM 259 C GLY A 16 -7.912 -4.946 6.373 1.00 0.00 C ATOM 260 O GLY A 16 -8.772 -4.798 5.528 1.00 0.00 O ATOM 0 H GLY A 16 -6.336 -6.879 5.270 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.437 -6.758 7.426 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.777 -6.250 7.669 1.00 0.00 H new ATOM 264 N THR A 17 -7.243 -3.931 6.844 1.00 0.00 N ATOM 265 CA THR A 17 -7.527 -2.556 6.349 1.00 0.00 C ATOM 266 C THR A 17 -6.687 -2.284 5.092 1.00 0.00 C ATOM 267 O THR A 17 -5.485 -2.461 5.108 1.00 0.00 O ATOM 268 CB THR A 17 -7.162 -1.550 7.436 1.00 0.00 C ATOM 269 OG1 THR A 17 -7.104 -2.210 8.693 1.00 0.00 O ATOM 270 CG2 THR A 17 -8.211 -0.442 7.486 1.00 0.00 C ATOM 0 H THR A 17 -6.511 -3.995 7.551 1.00 0.00 H new ATOM 0 HA THR A 17 -8.585 -2.462 6.103 1.00 0.00 H new ATOM 0 HB THR A 17 -6.189 -1.113 7.211 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.868 -1.564 9.391 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.947 0.275 8.264 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.250 0.066 6.522 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.187 -0.874 7.708 1.00 0.00 H new ATOM 278 N PRO A 18 -7.343 -1.870 4.033 1.00 0.00 N ATOM 279 CA PRO A 18 -6.675 -1.578 2.751 1.00 0.00 C ATOM 280 C PRO A 18 -5.967 -0.216 2.794 1.00 0.00 C ATOM 281 O PRO A 18 -4.856 -0.101 3.271 1.00 0.00 O ATOM 282 CB PRO A 18 -7.828 -1.585 1.740 1.00 0.00 C ATOM 283 CG PRO A 18 -9.118 -1.302 2.549 1.00 0.00 C ATOM 284 CD PRO A 18 -8.804 -1.657 4.015 1.00 0.00 C ATOM 0 HA PRO A 18 -5.894 -2.296 2.501 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.676 -0.826 0.972 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.892 -2.546 1.230 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.411 -0.256 2.458 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -9.949 -1.900 2.175 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.097 -0.854 4.691 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.340 -2.551 4.332 1.00 0.00 H new ATOM 292 N CYS A 19 -6.602 0.809 2.299 1.00 0.00 N ATOM 293 CA CYS A 19 -5.993 2.158 2.296 1.00 0.00 C ATOM 294 C CYS A 19 -7.123 3.183 2.221 1.00 0.00 C ATOM 295 O CYS A 19 -8.222 2.886 1.796 1.00 0.00 O ATOM 296 CB CYS A 19 -5.080 2.316 1.076 1.00 0.00 C ATOM 297 SG CYS A 19 -3.615 1.273 1.269 1.00 0.00 S ATOM 0 H CYS A 19 -7.535 0.763 1.890 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.399 2.305 3.198 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.618 2.039 0.169 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.783 3.359 0.965 1.00 0.00 H new ATOM 302 N CYS A 20 -6.859 4.381 2.628 1.00 0.00 N ATOM 303 CA CYS A 20 -7.899 5.441 2.587 1.00 0.00 C ATOM 304 C CYS A 20 -7.903 6.053 1.206 1.00 0.00 C ATOM 305 O CYS A 20 -8.776 5.818 0.395 1.00 0.00 O ATOM 306 CB CYS A 20 -7.547 6.546 3.579 1.00 0.00 C ATOM 307 SG CYS A 20 -7.743 5.948 5.276 1.00 0.00 S ATOM 0 H CYS A 20 -5.955 4.680 2.994 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.868 5.007 2.834 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.521 6.876 3.418 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.189 7.411 3.414 1.00 0.00 H new ATOM 312 N ARG A 21 -6.918 6.859 0.955 1.00 0.00 N ATOM 313 CA ARG A 21 -6.818 7.535 -0.352 1.00 0.00 C ATOM 314 C ARG A 21 -7.199 6.569 -1.477 1.00 0.00 C ATOM 315 O ARG A 21 -7.654 6.975 -2.528 1.00 0.00 O ATOM 316 CB ARG A 21 -5.387 8.034 -0.564 1.00 0.00 C ATOM 317 CG ARG A 21 -5.017 9.016 0.549 1.00 0.00 C ATOM 318 CD ARG A 21 -4.082 10.090 -0.008 1.00 0.00 C ATOM 319 NE ARG A 21 -4.509 11.430 0.487 1.00 0.00 N ATOM 320 CZ ARG A 21 -4.308 12.490 -0.245 1.00 0.00 C ATOM 321 NH1 ARG A 21 -4.798 12.552 -1.454 1.00 0.00 N ATOM 322 NH2 ARG A 21 -3.618 13.491 0.230 1.00 0.00 N ATOM 0 H ARG A 21 -6.169 7.079 1.612 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.504 8.382 -0.366 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.694 7.193 -0.566 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.301 8.520 -1.536 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.917 9.478 0.955 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.532 8.487 1.369 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.056 9.888 0.299 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.099 10.071 -1.098 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.958 11.517 1.398 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.338 11.771 -1.826 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.640 13.382 -2.026 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.236 13.444 1.174 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.461 14.320 -0.343 1.00 0.00 H new ATOM 336 N GLY A 22 -7.009 5.295 -1.268 1.00 0.00 N ATOM 337 CA GLY A 22 -7.351 4.305 -2.328 1.00 0.00 C ATOM 338 C GLY A 22 -6.067 3.634 -2.813 1.00 0.00 C ATOM 339 O GLY A 22 -5.933 3.281 -3.968 1.00 0.00 O ATOM 0 H GLY A 22 -6.631 4.897 -0.408 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.042 3.558 -1.937 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.854 4.801 -3.158 1.00 0.00 H new ATOM 343 N ARG A 23 -5.118 3.467 -1.934 1.00 0.00 N ATOM 344 CA ARG A 23 -3.831 2.830 -2.329 1.00 0.00 C ATOM 345 C ARG A 23 -3.947 1.308 -2.198 1.00 0.00 C ATOM 346 O ARG A 23 -5.028 0.754 -2.224 1.00 0.00 O ATOM 347 CB ARG A 23 -2.722 3.339 -1.409 1.00 0.00 C ATOM 348 CG ARG A 23 -2.605 4.858 -1.537 1.00 0.00 C ATOM 349 CD ARG A 23 -1.651 5.387 -0.464 1.00 0.00 C ATOM 350 NE ARG A 23 -1.983 6.807 -0.159 1.00 0.00 N ATOM 351 CZ ARG A 23 -2.609 7.107 0.945 1.00 0.00 C ATOM 352 NH1 ARG A 23 -3.545 6.319 1.399 1.00 0.00 N ATOM 353 NH2 ARG A 23 -2.298 8.195 1.596 1.00 0.00 N ATOM 0 H ARG A 23 -5.179 3.746 -0.955 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.598 3.083 -3.364 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.939 3.067 -0.376 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.774 2.868 -1.670 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.238 5.123 -2.528 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.586 5.320 -1.427 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.731 4.782 0.439 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.620 5.310 -0.809 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.721 7.544 -0.813 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.787 5.469 0.890 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.035 6.554 2.262 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.566 8.810 1.241 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.787 8.430 2.460 1.00 0.00 H new ATOM 367 N GLY A 24 -2.840 0.629 -2.058 1.00 0.00 N ATOM 368 CA GLY A 24 -2.887 -0.853 -1.925 1.00 0.00 C ATOM 369 C GLY A 24 -1.815 -1.308 -0.935 1.00 0.00 C ATOM 370 O GLY A 24 -0.688 -0.858 -0.973 1.00 0.00 O ATOM 0 H GLY A 24 -1.906 1.038 -2.030 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.872 -1.167 -1.581 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.724 -1.322 -2.895 1.00 0.00 H new ATOM 374 N CYS A 25 -2.161 -2.197 -0.050 1.00 0.00 N ATOM 375 CA CYS A 25 -1.169 -2.685 0.948 1.00 0.00 C ATOM 376 C CYS A 25 -0.152 -3.594 0.259 1.00 0.00 C ATOM 377 O CYS A 25 -0.381 -4.773 0.071 1.00 0.00 O ATOM 378 CB CYS A 25 -1.892 -3.463 2.037 1.00 0.00 C ATOM 379 SG CYS A 25 -0.920 -3.413 3.560 1.00 0.00 S ATOM 0 H CYS A 25 -3.091 -2.609 0.027 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.649 -1.835 1.390 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.880 -3.036 2.209 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.042 -4.496 1.722 1.00 0.00 H new ATOM 384 N ILE A 26 0.967 -3.051 -0.116 1.00 0.00 N ATOM 385 CA ILE A 26 2.009 -3.869 -0.793 1.00 0.00 C ATOM 386 C ILE A 26 2.887 -4.537 0.276 1.00 0.00 C ATOM 387 O ILE A 26 3.456 -3.881 1.125 1.00 0.00 O ATOM 388 CB ILE A 26 2.840 -2.947 -1.712 1.00 0.00 C ATOM 389 CG1 ILE A 26 2.482 -3.241 -3.172 1.00 0.00 C ATOM 390 CG2 ILE A 26 4.344 -3.165 -1.513 1.00 0.00 C ATOM 391 CD1 ILE A 26 0.977 -3.068 -3.378 1.00 0.00 C ATOM 0 H ILE A 26 1.208 -2.069 0.017 1.00 0.00 H new ATOM 0 HA ILE A 26 1.559 -4.652 -1.404 1.00 0.00 H new ATOM 0 HB ILE A 26 2.607 -1.913 -1.458 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.029 -2.569 -3.833 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.780 -4.257 -3.432 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.899 -2.500 -2.175 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.609 -2.950 -0.478 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.595 -4.200 -1.744 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.726 -3.278 -4.418 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.439 -3.758 -2.728 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.692 -2.044 -3.135 1.00 0.00 H new ATOM 403 N CYS A 27 2.997 -5.838 0.239 1.00 0.00 N ATOM 404 CA CYS A 27 3.832 -6.545 1.253 1.00 0.00 C ATOM 405 C CYS A 27 5.135 -7.020 0.607 1.00 0.00 C ATOM 406 O CYS A 27 5.444 -6.678 -0.517 1.00 0.00 O ATOM 407 CB CYS A 27 3.065 -7.753 1.792 1.00 0.00 C ATOM 408 SG CYS A 27 3.351 -7.904 3.571 1.00 0.00 S ATOM 0 H CYS A 27 2.545 -6.441 -0.449 1.00 0.00 H new ATOM 0 HA CYS A 27 4.061 -5.861 2.071 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.999 -7.639 1.593 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.390 -8.660 1.282 1.00 0.00 H new ATOM 413 N SER A 28 5.898 -7.810 1.310 1.00 0.00 N ATOM 414 CA SER A 28 7.180 -8.313 0.740 1.00 0.00 C ATOM 415 C SER A 28 6.952 -9.695 0.130 1.00 0.00 C ATOM 416 O SER A 28 7.860 -10.492 0.012 1.00 0.00 O ATOM 417 CB SER A 28 8.223 -8.419 1.848 1.00 0.00 C ATOM 418 OG SER A 28 8.674 -7.117 2.198 1.00 0.00 O ATOM 0 H SER A 28 5.689 -8.130 2.256 1.00 0.00 H new ATOM 0 HA SER A 28 7.532 -7.624 -0.028 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.795 -8.914 2.720 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.062 -9.029 1.515 1.00 0.00 H new ATOM 0 HG SER A 28 9.343 -7.183 2.911 1.00 0.00 H new ATOM 424 N ILE A 29 5.744 -9.975 -0.262 1.00 0.00 N ATOM 425 CA ILE A 29 5.431 -11.288 -0.870 1.00 0.00 C ATOM 426 C ILE A 29 5.483 -12.385 0.200 1.00 0.00 C ATOM 427 O ILE A 29 5.501 -13.562 -0.103 1.00 0.00 O ATOM 428 CB ILE A 29 6.421 -11.551 -2.006 1.00 0.00 C ATOM 429 CG1 ILE A 29 5.642 -12.073 -3.210 1.00 0.00 C ATOM 430 CG2 ILE A 29 7.496 -12.565 -1.596 1.00 0.00 C ATOM 431 CD1 ILE A 29 6.611 -12.638 -4.250 1.00 0.00 C ATOM 0 H ILE A 29 4.951 -9.339 -0.185 1.00 0.00 H new ATOM 0 HA ILE A 29 4.422 -11.287 -1.283 1.00 0.00 H new ATOM 0 HB ILE A 29 6.932 -10.621 -2.253 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.942 -12.846 -2.894 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.052 -11.269 -3.649 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.181 -12.726 -2.429 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.050 -12.181 -0.739 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.022 -13.509 -1.328 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.049 -13.009 -5.107 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.293 -11.853 -4.576 1.00 0.00 H new ATOM 0 HD13 ILE A 29 7.182 -13.455 -3.809 1.00 0.00 H new ATOM 443 N MET A 30 5.505 -12.008 1.449 1.00 0.00 N ATOM 444 CA MET A 30 5.555 -13.029 2.534 1.00 0.00 C ATOM 445 C MET A 30 4.349 -12.852 3.461 1.00 0.00 C ATOM 446 O MET A 30 4.206 -13.543 4.450 1.00 0.00 O ATOM 447 CB MET A 30 6.849 -12.856 3.334 1.00 0.00 C ATOM 448 CG MET A 30 6.972 -13.978 4.368 1.00 0.00 C ATOM 449 SD MET A 30 8.561 -13.841 5.221 1.00 0.00 S ATOM 450 CE MET A 30 9.592 -14.518 3.898 1.00 0.00 C ATOM 0 H MET A 30 5.491 -11.038 1.765 1.00 0.00 H new ATOM 0 HA MET A 30 5.529 -14.027 2.097 1.00 0.00 H new ATOM 0 HB2 MET A 30 7.708 -12.872 2.663 1.00 0.00 H new ATOM 0 HB3 MET A 30 6.852 -11.887 3.833 1.00 0.00 H new ATOM 0 HG2 MET A 30 6.155 -13.916 5.087 1.00 0.00 H new ATOM 0 HG3 MET A 30 6.893 -14.949 3.878 1.00 0.00 H new ATOM 0 HE1 MET A 30 10.122 -15.398 4.264 1.00 0.00 H new ATOM 0 HE2 MET A 30 8.963 -14.798 3.053 1.00 0.00 H new ATOM 0 HE3 MET A 30 10.314 -13.766 3.579 1.00 0.00 H new ATOM 460 N GLY A 31 3.477 -11.932 3.150 1.00 0.00 N ATOM 461 CA GLY A 31 2.284 -11.717 4.014 1.00 0.00 C ATOM 462 C GLY A 31 2.721 -11.102 5.345 1.00 0.00 C ATOM 463 O GLY A 31 2.025 -11.189 6.337 1.00 0.00 O ATOM 0 H GLY A 31 3.540 -11.321 2.336 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.573 -11.059 3.513 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.773 -12.664 4.189 1.00 0.00 H new ATOM 467 N THR A 32 3.868 -10.480 5.374 1.00 0.00 N ATOM 468 CA THR A 32 4.343 -9.860 6.642 1.00 0.00 C ATOM 469 C THR A 32 4.990 -8.511 6.331 1.00 0.00 C ATOM 470 O THR A 32 5.478 -8.283 5.242 1.00 0.00 O ATOM 471 CB THR A 32 5.364 -10.780 7.311 1.00 0.00 C ATOM 472 OG1 THR A 32 5.715 -11.829 6.418 1.00 0.00 O ATOM 473 CG2 THR A 32 4.760 -11.373 8.586 1.00 0.00 C ATOM 0 H THR A 32 4.495 -10.375 4.576 1.00 0.00 H new ATOM 0 HA THR A 32 3.499 -9.712 7.316 1.00 0.00 H new ATOM 0 HB THR A 32 6.256 -10.208 7.565 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.371 -12.418 6.847 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.488 -12.029 9.063 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.494 -10.568 9.271 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.867 -11.945 8.334 1.00 0.00 H new ATOM 481 N ASN A 33 4.994 -7.611 7.275 1.00 0.00 N ATOM 482 CA ASN A 33 5.603 -6.274 7.025 1.00 0.00 C ATOM 483 C ASN A 33 4.835 -5.583 5.896 1.00 0.00 C ATOM 484 O ASN A 33 5.386 -4.807 5.140 1.00 0.00 O ATOM 485 CB ASN A 33 7.070 -6.439 6.621 1.00 0.00 C ATOM 486 CG ASN A 33 7.919 -6.689 7.869 1.00 0.00 C ATOM 487 OD1 ASN A 33 8.000 -5.847 8.741 1.00 0.00 O ATOM 488 ND2 ASN A 33 8.560 -7.819 7.992 1.00 0.00 N ATOM 0 H ASN A 33 4.603 -7.743 8.208 1.00 0.00 H new ATOM 0 HA ASN A 33 5.551 -5.672 7.932 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.175 -7.271 5.924 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.419 -5.545 6.104 1.00 0.00 H new ATOM 0 HD21 ASN A 33 9.129 -7.995 8.820 1.00 0.00 H new ATOM 0 HD22 ASN A 33 8.492 -8.526 7.260 1.00 0.00 H new ATOM 495 N CYS A 34 3.566 -5.864 5.775 1.00 0.00 N ATOM 496 CA CYS A 34 2.759 -5.228 4.695 1.00 0.00 C ATOM 497 C CYS A 34 2.619 -3.732 4.977 1.00 0.00 C ATOM 498 O CYS A 34 2.609 -3.304 6.114 1.00 0.00 O ATOM 499 CB CYS A 34 1.369 -5.867 4.646 1.00 0.00 C ATOM 500 SG CYS A 34 1.522 -7.656 4.396 1.00 0.00 S ATOM 0 H CYS A 34 3.053 -6.507 6.378 1.00 0.00 H new ATOM 0 HA CYS A 34 3.259 -5.375 3.738 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.833 -5.665 5.574 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.785 -5.427 3.838 1.00 0.00 H new ATOM 505 N GLU A 35 2.507 -2.934 3.950 1.00 0.00 N ATOM 506 CA GLU A 35 2.365 -1.475 4.155 1.00 0.00 C ATOM 507 C GLU A 35 1.444 -0.897 3.081 1.00 0.00 C ATOM 508 O GLU A 35 1.334 -1.423 1.995 1.00 0.00 O ATOM 509 CB GLU A 35 3.738 -0.803 4.063 1.00 0.00 C ATOM 510 CG GLU A 35 4.511 -1.022 5.366 1.00 0.00 C ATOM 511 CD GLU A 35 5.999 -1.188 5.051 1.00 0.00 C ATOM 512 OE1 GLU A 35 6.607 -0.217 4.633 1.00 0.00 O ATOM 513 OE2 GLU A 35 6.502 -2.284 5.234 1.00 0.00 O ATOM 0 H GLU A 35 2.508 -3.237 2.976 1.00 0.00 H new ATOM 0 HA GLU A 35 1.938 -1.290 5.141 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.299 -1.214 3.223 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.619 0.264 3.875 1.00 0.00 H new ATOM 0 HG2 GLU A 35 4.362 -0.176 6.037 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.136 -1.907 5.880 1.00 0.00 H new ATOM 520 N CYS A 36 0.789 0.189 3.378 1.00 0.00 N ATOM 521 CA CYS A 36 -0.119 0.815 2.381 1.00 0.00 C ATOM 522 C CYS A 36 0.683 1.797 1.530 1.00 0.00 C ATOM 523 O CYS A 36 1.211 2.772 2.028 1.00 0.00 O ATOM 524 CB CYS A 36 -1.236 1.561 3.113 1.00 0.00 C ATOM 525 SG CYS A 36 -2.187 2.541 1.928 1.00 0.00 S ATOM 0 H CYS A 36 0.845 0.672 4.274 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.557 0.049 1.742 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.889 0.851 3.621 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.812 2.210 3.880 1.00 0.00 H new ATOM 530 N LYS A 37 0.787 1.543 0.252 1.00 0.00 N ATOM 531 CA LYS A 37 1.562 2.451 -0.630 1.00 0.00 C ATOM 532 C LYS A 37 0.732 2.797 -1.871 1.00 0.00 C ATOM 533 O LYS A 37 -0.024 1.978 -2.355 1.00 0.00 O ATOM 534 CB LYS A 37 2.844 1.749 -1.060 1.00 0.00 C ATOM 535 CG LYS A 37 3.978 2.112 -0.099 1.00 0.00 C ATOM 536 CD LYS A 37 5.235 1.320 -0.468 1.00 0.00 C ATOM 537 CE LYS A 37 4.999 -0.168 -0.201 1.00 0.00 C ATOM 538 NZ LYS A 37 6.276 -0.915 -0.382 1.00 0.00 N ATOM 0 H LYS A 37 0.365 0.741 -0.217 1.00 0.00 H new ATOM 0 HA LYS A 37 1.803 3.367 -0.091 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.693 0.669 -1.069 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.107 2.042 -2.076 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.182 3.182 -0.148 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.684 1.890 0.927 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.481 1.477 -1.518 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.085 1.674 0.115 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.622 -0.311 0.812 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.240 -0.554 -0.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.262 -1.773 0.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.384 -1.181 -1.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.074 -0.313 -0.096 1.00 0.00 H new ATOM 552 N PRO A 38 0.904 4.003 -2.352 1.00 0.00 N ATOM 553 CA PRO A 38 0.188 4.494 -3.538 1.00 0.00 C ATOM 554 C PRO A 38 0.813 3.920 -4.813 1.00 0.00 C ATOM 555 O PRO A 38 1.757 3.157 -4.764 1.00 0.00 O ATOM 556 CB PRO A 38 0.375 6.012 -3.473 1.00 0.00 C ATOM 557 CG PRO A 38 1.628 6.256 -2.604 1.00 0.00 C ATOM 558 CD PRO A 38 1.825 4.987 -1.755 1.00 0.00 C ATOM 0 HA PRO A 38 -0.862 4.202 -3.555 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.506 6.431 -4.471 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.500 6.494 -3.037 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.502 6.445 -3.228 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.495 7.131 -1.968 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.857 4.639 -1.793 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.588 5.169 -0.707 1.00 0.00 H new