USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 hydrogens (2 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 1 GLY N :NH3+ -114:sc= 0.0526 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -171:sc= 0.825 (180deg=0.774) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -169:sc= 0.576 USER MOD Single : A 25 ASN : amide:sc= 0.269 K(o=0.27,f=-3.2!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.003 -4.224 11.977 1.00 0.00 N ATOM 2 CA GLY A 1 -7.684 -3.315 10.850 1.00 0.00 C ATOM 3 C GLY A 1 -8.045 -3.917 9.494 1.00 0.00 C ATOM 4 O GLY A 1 -8.342 -5.109 9.397 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.758 -3.806 12.557 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.320 -5.141 11.604 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.154 -4.363 12.562 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.221 -2.376 10.982 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.620 -3.079 10.868 1.00 0.00 H new ATOM 10 N VAL A 2 -8.012 -3.101 8.433 1.00 0.00 N ATOM 11 CA VAL A 2 -8.296 -3.474 7.031 1.00 0.00 C ATOM 12 C VAL A 2 -7.442 -2.598 6.115 1.00 0.00 C ATOM 13 O VAL A 2 -6.979 -1.537 6.535 1.00 0.00 O ATOM 14 CB VAL A 2 -9.793 -3.323 6.643 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.695 -4.336 7.364 1.00 0.00 C ATOM 16 CG2 VAL A 2 -10.341 -1.901 6.863 1.00 0.00 C ATOM 0 H VAL A 2 -7.776 -2.113 8.528 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.053 -4.530 6.917 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.818 -3.530 5.573 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.730 -4.186 7.056 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.383 -5.348 7.107 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.613 -4.194 8.442 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.391 -1.867 6.572 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.247 -1.634 7.916 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.773 -1.195 6.257 1.00 0.00 H new ATOM 26 N CYS A 3 -7.221 -3.023 4.871 1.00 0.00 N ATOM 27 CA CYS A 3 -6.573 -2.188 3.854 1.00 0.00 C ATOM 28 C CYS A 3 -7.637 -1.371 3.081 1.00 0.00 C ATOM 29 O CYS A 3 -8.513 -1.991 2.463 1.00 0.00 O ATOM 30 CB CYS A 3 -5.752 -3.096 2.921 1.00 0.00 C ATOM 31 SG CYS A 3 -5.004 -2.291 1.473 1.00 0.00 S ATOM 0 H CYS A 3 -7.484 -3.951 4.539 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.897 -1.472 4.321 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.956 -3.558 3.505 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.398 -3.901 2.570 1.00 0.00 H new ATOM 36 N PRO A 4 -7.607 -0.017 3.115 1.00 0.00 N ATOM 37 CA PRO A 4 -8.541 0.826 2.362 1.00 0.00 C ATOM 38 C PRO A 4 -8.428 0.646 0.839 1.00 0.00 C ATOM 39 O PRO A 4 -7.450 0.104 0.327 1.00 0.00 O ATOM 40 CB PRO A 4 -8.250 2.272 2.783 1.00 0.00 C ATOM 41 CG PRO A 4 -7.583 2.126 4.146 1.00 0.00 C ATOM 42 CD PRO A 4 -6.801 0.825 3.992 1.00 0.00 C ATOM 0 HA PRO A 4 -9.567 0.540 2.593 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.596 2.773 2.069 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.164 2.862 2.846 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.929 2.969 4.370 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -8.315 2.067 4.952 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.816 1.008 3.562 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.643 0.346 4.958 1.00 0.00 H new ATOM 50 N LYS A 5 -9.430 1.134 0.102 1.00 0.00 N ATOM 51 CA LYS A 5 -9.603 0.911 -1.347 1.00 0.00 C ATOM 52 C LYS A 5 -8.731 1.825 -2.248 1.00 0.00 C ATOM 53 O LYS A 5 -9.062 2.066 -3.414 1.00 0.00 O ATOM 54 CB LYS A 5 -11.108 1.016 -1.679 1.00 0.00 C ATOM 55 CG LYS A 5 -11.957 -0.042 -0.953 1.00 0.00 C ATOM 56 CD LYS A 5 -13.428 0.046 -1.380 1.00 0.00 C ATOM 57 CE LYS A 5 -14.254 -1.017 -0.645 1.00 0.00 C ATOM 58 NZ LYS A 5 -15.687 -0.967 -1.037 1.00 0.00 N ATOM 0 H LYS A 5 -10.168 1.713 0.503 1.00 0.00 H new ATOM 0 HA LYS A 5 -9.238 -0.090 -1.577 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -11.466 2.009 -1.409 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -11.246 0.909 -2.755 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -11.570 -1.037 -1.172 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -11.878 0.100 0.125 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -13.820 1.039 -1.160 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -13.511 -0.098 -2.457 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -13.851 -2.006 -0.863 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -14.165 -0.867 0.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -16.214 -1.700 -0.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -16.078 -0.031 -0.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -15.773 -1.135 -2.060 1.00 0.00 H new ATOM 72 N ILE A 6 -7.634 2.371 -1.715 1.00 0.00 N ATOM 73 CA ILE A 6 -6.728 3.313 -2.411 1.00 0.00 C ATOM 74 C ILE A 6 -5.752 2.609 -3.374 1.00 0.00 C ATOM 75 O ILE A 6 -5.577 1.388 -3.328 1.00 0.00 O ATOM 76 CB ILE A 6 -5.965 4.226 -1.408 1.00 0.00 C ATOM 77 CG1 ILE A 6 -4.717 3.602 -0.733 1.00 0.00 C ATOM 78 CG2 ILE A 6 -6.915 4.854 -0.371 1.00 0.00 C ATOM 79 CD1 ILE A 6 -4.925 2.321 0.083 1.00 0.00 C ATOM 0 H ILE A 6 -7.336 2.169 -0.761 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.369 3.947 -3.024 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.555 5.015 -2.038 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -3.983 3.391 -1.511 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.278 4.353 -0.076 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.344 5.484 0.311 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.664 5.459 -0.883 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.410 4.064 0.194 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.971 1.995 0.498 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.626 2.516 0.895 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.326 1.540 -0.562 1.00 0.00 H new ATOM 91 N LEU A 7 -5.075 3.402 -4.215 1.00 0.00 N ATOM 92 CA LEU A 7 -3.943 2.979 -5.046 1.00 0.00 C ATOM 93 C LEU A 7 -2.762 3.921 -4.751 1.00 0.00 C ATOM 94 O LEU A 7 -2.573 4.946 -5.406 1.00 0.00 O ATOM 95 CB LEU A 7 -4.380 2.946 -6.527 1.00 0.00 C ATOM 96 CG LEU A 7 -3.309 2.413 -7.505 1.00 0.00 C ATOM 97 CD1 LEU A 7 -2.930 0.949 -7.225 1.00 0.00 C ATOM 98 CD2 LEU A 7 -3.825 2.533 -8.945 1.00 0.00 C ATOM 0 H LEU A 7 -5.309 4.387 -4.339 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.612 1.967 -4.815 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.273 2.327 -6.614 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.661 3.954 -6.831 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.413 3.018 -7.364 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.174 0.625 -7.941 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.532 0.863 -6.214 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.814 0.319 -7.322 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.069 2.157 -9.635 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.739 1.949 -9.054 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.034 3.579 -9.171 1.00 0.00 H new ATOM 110 N LYS A 8 -1.997 3.579 -3.708 1.00 0.00 N ATOM 111 CA LYS A 8 -0.872 4.369 -3.182 1.00 0.00 C ATOM 112 C LYS A 8 0.466 3.703 -3.544 1.00 0.00 C ATOM 113 O LYS A 8 0.627 2.505 -3.314 1.00 0.00 O ATOM 114 CB LYS A 8 -1.047 4.496 -1.654 1.00 0.00 C ATOM 115 CG LYS A 8 -0.039 5.487 -1.052 1.00 0.00 C ATOM 116 CD LYS A 8 -0.171 5.612 0.469 1.00 0.00 C ATOM 117 CE LYS A 8 0.772 6.720 0.961 1.00 0.00 C ATOM 118 NZ LYS A 8 0.800 6.813 2.443 1.00 0.00 N ATOM 0 H LYS A 8 -2.147 2.715 -3.187 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.863 5.364 -3.627 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.061 4.826 -1.429 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.919 3.518 -1.190 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.973 5.166 -1.300 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.183 6.467 -1.507 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.201 5.845 0.740 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.078 4.665 0.948 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.779 6.529 0.591 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.456 7.676 0.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.325 7.665 2.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.173 6.869 2.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.268 5.971 2.835 1.00 0.00 H new ATOM 132 N LYS A 9 1.429 4.441 -4.103 1.00 0.00 N ATOM 133 CA LYS A 9 2.759 3.891 -4.419 1.00 0.00 C ATOM 134 C LYS A 9 3.573 3.625 -3.137 1.00 0.00 C ATOM 135 O LYS A 9 3.325 4.220 -2.084 1.00 0.00 O ATOM 136 CB LYS A 9 3.506 4.842 -5.370 1.00 0.00 C ATOM 137 CG LYS A 9 4.586 4.150 -6.217 1.00 0.00 C ATOM 138 CD LYS A 9 5.218 5.132 -7.210 1.00 0.00 C ATOM 139 CE LYS A 9 6.282 4.413 -8.052 1.00 0.00 C ATOM 140 NZ LYS A 9 6.930 5.334 -9.022 1.00 0.00 N ATOM 0 H LYS A 9 1.316 5.425 -4.348 1.00 0.00 H new ATOM 0 HA LYS A 9 2.629 2.932 -4.920 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.784 5.316 -6.035 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.970 5.636 -4.785 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.357 3.740 -5.565 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.147 3.312 -6.758 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.449 5.550 -7.860 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.670 5.966 -6.673 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.039 3.986 -7.394 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.822 3.584 -8.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.642 4.813 -9.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.211 5.722 -9.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.391 6.112 -8.508 1.00 0.00 H new ATOM 154 N CYS A 10 4.567 2.750 -3.234 1.00 0.00 N ATOM 155 CA CYS A 10 5.376 2.284 -2.094 1.00 0.00 C ATOM 156 C CYS A 10 6.724 1.654 -2.477 1.00 0.00 C ATOM 157 O CYS A 10 6.915 1.152 -3.588 1.00 0.00 O ATOM 158 CB CYS A 10 4.547 1.298 -1.247 1.00 0.00 C ATOM 159 SG CYS A 10 4.011 -0.210 -2.104 1.00 0.00 S ATOM 0 H CYS A 10 4.846 2.331 -4.121 1.00 0.00 H new ATOM 0 HA CYS A 10 5.630 3.174 -1.519 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.136 1.010 -0.376 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.664 1.818 -0.877 1.00 0.00 H new ATOM 164 N ARG A 11 7.644 1.668 -1.507 1.00 0.00 N ATOM 165 CA ARG A 11 8.920 0.942 -1.497 1.00 0.00 C ATOM 166 C ARG A 11 8.856 -0.230 -0.495 1.00 0.00 C ATOM 167 O ARG A 11 9.521 -1.247 -0.700 1.00 0.00 O ATOM 168 CB ARG A 11 10.039 1.939 -1.135 1.00 0.00 C ATOM 169 CG ARG A 11 11.466 1.362 -1.132 1.00 0.00 C ATOM 170 CD ARG A 11 11.896 0.796 -2.495 1.00 0.00 C ATOM 171 NE ARG A 11 13.290 0.313 -2.461 1.00 0.00 N ATOM 172 CZ ARG A 11 14.393 1.031 -2.649 1.00 0.00 C ATOM 173 NH1 ARG A 11 14.360 2.327 -2.884 1.00 0.00 N ATOM 174 NH2 ARG A 11 15.568 0.440 -2.599 1.00 0.00 N ATOM 0 H ARG A 11 7.511 2.218 -0.658 1.00 0.00 H new ATOM 0 HA ARG A 11 9.127 0.515 -2.478 1.00 0.00 H new ATOM 0 HB2 ARG A 11 10.003 2.770 -1.840 1.00 0.00 H new ATOM 0 HB3 ARG A 11 9.830 2.350 -0.147 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.166 2.143 -0.834 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.530 0.573 -0.382 1.00 0.00 H new ATOM 0 HD2 ARG A 11 11.233 -0.022 -2.777 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.795 1.567 -3.259 1.00 0.00 H new ATOM 0 HE ARG A 11 13.422 -0.681 -2.273 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.465 2.815 -2.927 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.229 2.842 -3.023 1.00 0.00 H new ATOM 0 HH21 ARG A 11 15.628 -0.562 -2.417 1.00 0.00 H new ATOM 0 HH22 ARG A 11 16.419 0.984 -2.742 1.00 0.00 H new ATOM 188 N ARG A 12 8.031 -0.101 0.556 1.00 0.00 N ATOM 189 CA ARG A 12 7.812 -1.094 1.621 1.00 0.00 C ATOM 190 C ARG A 12 6.496 -0.865 2.375 1.00 0.00 C ATOM 191 O ARG A 12 5.813 0.136 2.174 1.00 0.00 O ATOM 192 CB ARG A 12 9.025 -1.118 2.581 1.00 0.00 C ATOM 193 CG ARG A 12 9.290 0.244 3.255 1.00 0.00 C ATOM 194 CD ARG A 12 10.381 0.174 4.332 1.00 0.00 C ATOM 195 NE ARG A 12 9.912 -0.545 5.533 1.00 0.00 N ATOM 196 CZ ARG A 12 10.266 -1.755 5.952 1.00 0.00 C ATOM 197 NH1 ARG A 12 11.140 -2.503 5.310 1.00 0.00 N ATOM 198 NH2 ARG A 12 9.718 -2.233 7.048 1.00 0.00 N ATOM 0 H ARG A 12 7.471 0.740 0.693 1.00 0.00 H new ATOM 0 HA ARG A 12 7.721 -2.073 1.150 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.857 -1.871 3.351 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.913 -1.422 2.027 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.582 0.969 2.495 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.366 0.608 3.704 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.261 -0.327 3.928 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.687 1.183 4.607 1.00 0.00 H new ATOM 0 HE ARG A 12 9.233 -0.052 6.112 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.575 -2.158 4.454 1.00 0.00 H new ATOM 0 HH12 ARG A 12 11.382 -3.427 5.669 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.034 -1.677 7.561 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.977 -3.160 7.385 1.00 0.00 H new ATOM 212 N ASP A 13 6.139 -1.805 3.252 1.00 0.00 N ATOM 213 CA ASP A 13 4.843 -1.836 3.951 1.00 0.00 C ATOM 214 C ASP A 13 4.607 -0.599 4.837 1.00 0.00 C ATOM 215 O ASP A 13 3.467 -0.190 5.044 1.00 0.00 O ATOM 216 CB ASP A 13 4.754 -3.103 4.819 1.00 0.00 C ATOM 217 CG ASP A 13 5.016 -4.401 4.043 1.00 0.00 C ATOM 218 OD1 ASP A 13 4.454 -4.558 2.936 1.00 0.00 O ATOM 219 OD2 ASP A 13 5.790 -5.252 4.544 1.00 0.00 O ATOM 0 H ASP A 13 6.750 -2.582 3.504 1.00 0.00 H new ATOM 0 HA ASP A 13 4.070 -1.837 3.182 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.473 -3.026 5.634 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.764 -3.154 5.272 1.00 0.00 H new ATOM 224 N SER A 14 5.685 0.022 5.326 1.00 0.00 N ATOM 225 CA SER A 14 5.659 1.250 6.136 1.00 0.00 C ATOM 226 C SER A 14 5.094 2.480 5.392 1.00 0.00 C ATOM 227 O SER A 14 4.705 3.459 6.035 1.00 0.00 O ATOM 228 CB SER A 14 7.087 1.566 6.615 1.00 0.00 C ATOM 229 OG SER A 14 7.706 0.442 7.237 1.00 0.00 O ATOM 0 H SER A 14 6.631 -0.325 5.166 1.00 0.00 H new ATOM 0 HA SER A 14 4.987 1.056 6.972 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.691 1.888 5.766 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.057 2.398 7.319 1.00 0.00 H new ATOM 0 HG SER A 14 8.533 0.727 7.678 1.00 0.00 H new ATOM 235 N ASP A 15 5.019 2.448 4.054 1.00 0.00 N ATOM 236 CA ASP A 15 4.378 3.491 3.237 1.00 0.00 C ATOM 237 C ASP A 15 2.848 3.325 3.157 1.00 0.00 C ATOM 238 O ASP A 15 2.130 4.277 2.842 1.00 0.00 O ATOM 239 CB ASP A 15 4.941 3.440 1.806 1.00 0.00 C ATOM 240 CG ASP A 15 6.463 3.624 1.712 1.00 0.00 C ATOM 241 OD1 ASP A 15 6.992 4.624 2.258 1.00 0.00 O ATOM 242 OD2 ASP A 15 7.117 2.794 1.033 1.00 0.00 O ATOM 0 H ASP A 15 5.408 1.685 3.499 1.00 0.00 H new ATOM 0 HA ASP A 15 4.593 4.446 3.717 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.676 2.482 1.359 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.457 4.215 1.211 1.00 0.00 H new ATOM 247 N CYS A 16 2.339 2.119 3.424 1.00 0.00 N ATOM 248 CA CYS A 16 0.953 1.715 3.177 1.00 0.00 C ATOM 249 C CYS A 16 0.006 1.929 4.381 1.00 0.00 C ATOM 250 O CYS A 16 0.402 1.681 5.526 1.00 0.00 O ATOM 251 CB CYS A 16 0.974 0.264 2.684 1.00 0.00 C ATOM 252 SG CYS A 16 1.882 0.020 1.134 1.00 0.00 S ATOM 0 H CYS A 16 2.900 1.372 3.832 1.00 0.00 H new ATOM 0 HA CYS A 16 0.528 2.366 2.413 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.419 -0.364 3.456 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.052 -0.077 2.549 1.00 0.00 H new ATOM 257 N PRO A 17 -1.240 2.400 4.134 1.00 0.00 N ATOM 258 CA PRO A 17 -2.154 2.840 5.183 1.00 0.00 C ATOM 259 C PRO A 17 -2.972 1.678 5.766 1.00 0.00 C ATOM 260 O PRO A 17 -3.256 0.696 5.080 1.00 0.00 O ATOM 261 CB PRO A 17 -3.042 3.872 4.489 1.00 0.00 C ATOM 262 CG PRO A 17 -3.208 3.291 3.089 1.00 0.00 C ATOM 263 CD PRO A 17 -1.810 2.730 2.824 1.00 0.00 C ATOM 0 HA PRO A 17 -1.626 3.254 6.042 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.000 3.986 4.995 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.575 4.856 4.465 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.974 2.516 3.055 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.490 4.051 2.360 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.861 1.846 2.189 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.191 3.461 2.304 1.00 0.00 H new ATOM 271 N GLY A 18 -3.368 1.789 7.039 1.00 0.00 N ATOM 272 CA GLY A 18 -4.160 0.759 7.723 1.00 0.00 C ATOM 273 C GLY A 18 -3.414 -0.577 7.785 1.00 0.00 C ATOM 274 O GLY A 18 -2.276 -0.637 8.258 1.00 0.00 O ATOM 0 H GLY A 18 -3.149 2.595 7.624 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.396 1.092 8.734 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.108 0.623 7.203 1.00 0.00 H new ATOM 278 N ALA A 19 -4.055 -1.644 7.295 1.00 0.00 N ATOM 279 CA ALA A 19 -3.461 -2.981 7.152 1.00 0.00 C ATOM 280 C ALA A 19 -2.923 -3.279 5.731 1.00 0.00 C ATOM 281 O ALA A 19 -2.596 -4.431 5.433 1.00 0.00 O ATOM 282 CB ALA A 19 -4.496 -4.019 7.613 1.00 0.00 C ATOM 0 H ALA A 19 -5.024 -1.602 6.979 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.574 -3.031 7.784 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.076 -5.020 7.515 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.757 -3.835 8.655 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.391 -3.939 6.996 1.00 0.00 H new ATOM 288 N CYS A 20 -2.837 -2.280 4.838 1.00 0.00 N ATOM 289 CA CYS A 20 -2.230 -2.452 3.508 1.00 0.00 C ATOM 290 C CYS A 20 -0.746 -2.855 3.597 1.00 0.00 C ATOM 291 O CYS A 20 -0.008 -2.381 4.464 1.00 0.00 O ATOM 292 CB CYS A 20 -2.378 -1.179 2.663 1.00 0.00 C ATOM 293 SG CYS A 20 -4.054 -0.654 2.216 1.00 0.00 S ATOM 0 H CYS A 20 -3.183 -1.337 5.015 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.769 -3.264 3.021 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.903 -0.360 3.204 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.814 -1.321 1.741 1.00 0.00 H new ATOM 298 N ILE A 21 -0.298 -3.682 2.651 1.00 0.00 N ATOM 299 CA ILE A 21 1.098 -4.104 2.453 1.00 0.00 C ATOM 300 C ILE A 21 1.565 -3.731 1.041 1.00 0.00 C ATOM 301 O ILE A 21 0.751 -3.618 0.122 1.00 0.00 O ATOM 302 CB ILE A 21 1.278 -5.619 2.735 1.00 0.00 C ATOM 303 CG1 ILE A 21 0.321 -6.558 1.955 1.00 0.00 C ATOM 304 CG2 ILE A 21 1.260 -5.877 4.253 1.00 0.00 C ATOM 305 CD1 ILE A 21 -1.030 -6.888 2.609 1.00 0.00 C ATOM 0 H ILE A 21 -0.927 -4.099 1.965 1.00 0.00 H new ATOM 0 HA ILE A 21 1.725 -3.574 3.171 1.00 0.00 H new ATOM 0 HB ILE A 21 2.258 -5.887 2.339 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.124 -6.107 0.983 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.845 -7.496 1.771 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.387 -6.943 4.442 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.073 -5.325 4.726 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.308 -5.546 4.667 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.597 -7.552 1.957 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.860 -7.379 3.567 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.592 -5.968 2.767 1.00 0.00 H new ATOM 317 N CYS A 22 2.866 -3.531 0.846 1.00 0.00 N ATOM 318 CA CYS A 22 3.437 -3.167 -0.454 1.00 0.00 C ATOM 319 C CYS A 22 3.539 -4.403 -1.364 1.00 0.00 C ATOM 320 O CYS A 22 4.117 -5.423 -0.973 1.00 0.00 O ATOM 321 CB CYS A 22 4.797 -2.483 -0.242 1.00 0.00 C ATOM 322 SG CYS A 22 5.432 -1.619 -1.707 1.00 0.00 S ATOM 0 H CYS A 22 3.560 -3.617 1.588 1.00 0.00 H new ATOM 0 HA CYS A 22 2.781 -2.458 -0.960 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.708 -1.769 0.577 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.524 -3.234 0.067 1.00 0.00 H new ATOM 327 N ARG A 23 2.942 -4.336 -2.559 1.00 0.00 N ATOM 328 CA ARG A 23 2.872 -5.444 -3.526 1.00 0.00 C ATOM 329 C ARG A 23 3.957 -5.324 -4.612 1.00 0.00 C ATOM 330 O ARG A 23 4.612 -4.286 -4.742 1.00 0.00 O ATOM 331 CB ARG A 23 1.456 -5.523 -4.136 1.00 0.00 C ATOM 332 CG ARG A 23 0.293 -5.516 -3.121 1.00 0.00 C ATOM 333 CD ARG A 23 0.427 -6.497 -1.946 1.00 0.00 C ATOM 334 NE ARG A 23 0.567 -7.893 -2.401 1.00 0.00 N ATOM 335 CZ ARG A 23 1.501 -8.773 -2.049 1.00 0.00 C ATOM 336 NH1 ARG A 23 2.499 -8.472 -1.242 1.00 0.00 N ATOM 337 NH2 ARG A 23 1.442 -9.999 -2.523 1.00 0.00 N ATOM 0 H ARG A 23 2.481 -3.489 -2.892 1.00 0.00 H new ATOM 0 HA ARG A 23 3.069 -6.376 -2.996 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.326 -4.682 -4.817 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.387 -6.432 -4.734 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.192 -4.508 -2.719 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.631 -5.740 -3.654 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.293 -6.224 -1.344 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.448 -6.412 -1.302 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.135 -8.223 -3.064 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.579 -7.530 -0.859 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.191 -9.181 -1.001 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.686 -10.266 -3.153 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.152 -10.682 -2.260 1.00 0.00 H new ATOM 351 N GLY A 24 4.137 -6.378 -5.417 1.00 0.00 N ATOM 352 CA GLY A 24 5.229 -6.502 -6.405 1.00 0.00 C ATOM 353 C GLY A 24 5.167 -5.512 -7.576 1.00 0.00 C ATOM 354 O GLY A 24 6.184 -5.274 -8.226 1.00 0.00 O ATOM 0 H GLY A 24 3.518 -7.188 -5.404 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.180 -6.371 -5.889 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.221 -7.515 -6.806 1.00 0.00 H new ATOM 358 N ASN A 25 4.006 -4.895 -7.816 1.00 0.00 N ATOM 359 CA ASN A 25 3.825 -3.796 -8.777 1.00 0.00 C ATOM 360 C ASN A 25 4.312 -2.416 -8.264 1.00 0.00 C ATOM 361 O ASN A 25 4.306 -1.445 -9.026 1.00 0.00 O ATOM 362 CB ASN A 25 2.345 -3.744 -9.208 1.00 0.00 C ATOM 363 CG ASN A 25 1.372 -3.295 -8.116 1.00 0.00 C ATOM 364 OD1 ASN A 25 1.701 -3.211 -6.939 1.00 0.00 O ATOM 365 ND2 ASN A 25 0.137 -2.999 -8.478 1.00 0.00 N ATOM 0 H ASN A 25 3.143 -5.150 -7.337 1.00 0.00 H new ATOM 0 HA ASN A 25 4.461 -4.011 -9.635 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.253 -3.067 -10.057 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.048 -4.734 -9.555 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.542 -2.701 -7.778 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.138 -3.069 -9.458 1.00 0.00 H new ATOM 372 N GLY A 26 4.719 -2.311 -6.989 1.00 0.00 N ATOM 373 CA GLY A 26 5.176 -1.068 -6.347 1.00 0.00 C ATOM 374 C GLY A 26 4.057 -0.239 -5.710 1.00 0.00 C ATOM 375 O GLY A 26 4.268 0.941 -5.438 1.00 0.00 O ATOM 0 H GLY A 26 4.740 -3.112 -6.358 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.909 -1.317 -5.580 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.688 -0.456 -7.090 1.00 0.00 H new ATOM 379 N TYR A 27 2.873 -0.821 -5.487 1.00 0.00 N ATOM 380 CA TYR A 27 1.715 -0.164 -4.861 1.00 0.00 C ATOM 381 C TYR A 27 1.128 -0.967 -3.685 1.00 0.00 C ATOM 382 O TYR A 27 1.295 -2.182 -3.579 1.00 0.00 O ATOM 383 CB TYR A 27 0.635 0.128 -5.919 1.00 0.00 C ATOM 384 CG TYR A 27 0.921 1.336 -6.790 1.00 0.00 C ATOM 385 CD1 TYR A 27 1.909 1.286 -7.790 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.204 2.528 -6.577 1.00 0.00 C ATOM 387 CE1 TYR A 27 2.213 2.434 -8.545 1.00 0.00 C ATOM 388 CE2 TYR A 27 0.493 3.678 -7.334 1.00 0.00 C ATOM 389 CZ TYR A 27 1.503 3.636 -8.321 1.00 0.00 C ATOM 390 OH TYR A 27 1.791 4.753 -9.045 1.00 0.00 O ATOM 0 H TYR A 27 2.687 -1.790 -5.744 1.00 0.00 H new ATOM 0 HA TYR A 27 2.072 0.776 -4.439 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.524 -0.748 -6.559 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.320 0.277 -5.414 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.436 0.363 -7.979 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.573 2.560 -5.828 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.989 2.397 -9.296 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.056 4.592 -7.161 1.00 0.00 H new ATOM 0 HH TYR A 27 1.206 5.487 -8.761 1.00 0.00 H new ATOM 400 N CYS A 28 0.441 -0.269 -2.779 1.00 0.00 N ATOM 401 CA CYS A 28 -0.206 -0.825 -1.586 1.00 0.00 C ATOM 402 C CYS A 28 -1.461 -1.643 -1.937 1.00 0.00 C ATOM 403 O CYS A 28 -2.281 -1.216 -2.756 1.00 0.00 O ATOM 404 CB CYS A 28 -0.551 0.340 -0.644 1.00 0.00 C ATOM 405 SG CYS A 28 0.907 1.285 -0.130 1.00 0.00 S ATOM 0 H CYS A 28 0.314 0.740 -2.858 1.00 0.00 H new ATOM 0 HA CYS A 28 0.479 -1.517 -1.096 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.254 1.008 -1.142 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.055 -0.051 0.240 1.00 0.00 H new ATOM 410 N GLY A 29 -1.622 -2.804 -1.295 1.00 0.00 N ATOM 411 CA GLY A 29 -2.775 -3.703 -1.446 1.00 0.00 C ATOM 412 C GLY A 29 -2.972 -4.631 -0.247 1.00 0.00 C ATOM 413 O GLY A 29 -2.347 -4.462 0.797 1.00 0.00 O ATOM 0 H GLY A 29 -0.931 -3.158 -0.633 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.677 -3.107 -1.589 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.644 -4.304 -2.346 1.00 0.00 H new HETATM 417 N NH2 A 30 -3.845 -5.617 -0.376 1.00 0.00 N TER 420 NH2 A 30