USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 NoAdj-H: A 1 SER H2 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD NoAdj-H: A 1 SER H3 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Single : A 1 SER N :NH3+ -126:sc= 0.243 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -175:sc= 1.15 (180deg=1.13) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.0954 K(o=0.095,f=-6.3!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.140 0.640 -1.112 1.00 0.00 N ATOM 2 CA SER A 1 2.508 1.933 -1.446 1.00 0.00 C ATOM 3 C SER A 1 2.139 2.033 -2.938 1.00 0.00 C ATOM 4 O SER A 1 3.013 1.896 -3.799 1.00 0.00 O ATOM 5 CB SER A 1 3.445 3.094 -1.091 1.00 0.00 C ATOM 6 OG SER A 1 3.765 3.072 0.290 1.00 0.00 O ATOM 0 H1 SER A 1 2.623 0.193 -0.328 1.00 0.00 H new ATOM 0 HA SER A 1 1.591 1.994 -0.860 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.358 3.026 -1.683 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.971 4.042 -1.345 1.00 0.00 H new ATOM 0 HG SER A 1 4.365 3.818 0.499 1.00 0.00 H new ATOM 12 N GLY A 2 0.859 2.261 -3.259 1.00 0.00 N ATOM 13 CA GLY A 2 0.345 2.283 -4.638 1.00 0.00 C ATOM 14 C GLY A 2 0.168 3.680 -5.247 1.00 0.00 C ATOM 15 O GLY A 2 0.492 4.706 -4.642 1.00 0.00 O ATOM 0 H GLY A 2 0.139 2.438 -2.559 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.024 1.712 -5.271 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.617 1.771 -4.658 1.00 0.00 H new ATOM 19 N SER A 3 -0.365 3.707 -6.471 1.00 0.00 N ATOM 20 CA SER A 3 -0.617 4.903 -7.299 1.00 0.00 C ATOM 21 C SER A 3 -1.688 5.872 -6.758 1.00 0.00 C ATOM 22 O SER A 3 -1.863 6.963 -7.304 1.00 0.00 O ATOM 23 CB SER A 3 -0.987 4.462 -8.722 1.00 0.00 C ATOM 24 OG SER A 3 -2.113 3.595 -8.709 1.00 0.00 O ATOM 0 H SER A 3 -0.651 2.849 -6.943 1.00 0.00 H new ATOM 0 HA SER A 3 0.312 5.473 -7.280 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.205 5.338 -9.333 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.139 3.955 -9.182 1.00 0.00 H new ATOM 0 HG SER A 3 -2.331 3.329 -9.626 1.00 0.00 H new ATOM 30 N ASP A 4 -2.375 5.523 -5.664 1.00 0.00 N ATOM 31 CA ASP A 4 -3.320 6.384 -4.936 1.00 0.00 C ATOM 32 C ASP A 4 -2.689 7.703 -4.433 1.00 0.00 C ATOM 33 O ASP A 4 -3.375 8.724 -4.327 1.00 0.00 O ATOM 34 CB ASP A 4 -3.892 5.573 -3.764 1.00 0.00 C ATOM 35 CG ASP A 4 -4.910 6.377 -2.937 1.00 0.00 C ATOM 36 OD1 ASP A 4 -6.079 6.505 -3.375 1.00 0.00 O ATOM 37 OD2 ASP A 4 -4.545 6.864 -1.842 1.00 0.00 O ATOM 0 H ASP A 4 -2.286 4.598 -5.244 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.108 6.687 -5.626 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.370 4.672 -4.148 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -3.077 5.250 -3.117 1.00 0.00 H new ATOM 42 N GLY A 5 -1.378 7.703 -4.156 1.00 0.00 N ATOM 43 CA GLY A 5 -0.589 8.884 -3.778 1.00 0.00 C ATOM 44 C GLY A 5 -0.560 9.206 -2.276 1.00 0.00 C ATOM 45 O GLY A 5 0.204 10.081 -1.854 1.00 0.00 O ATOM 0 H GLY A 5 -0.818 6.851 -4.190 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.436 8.740 -4.121 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.985 9.749 -4.310 1.00 0.00 H new ATOM 49 N GLY A 6 -1.349 8.504 -1.458 1.00 0.00 N ATOM 50 CA GLY A 6 -1.281 8.543 0.009 1.00 0.00 C ATOM 51 C GLY A 6 -0.092 7.754 0.577 1.00 0.00 C ATOM 52 O GLY A 6 0.679 7.129 -0.158 1.00 0.00 O ATOM 0 H GLY A 6 -2.073 7.875 -1.805 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.211 9.580 0.336 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.207 8.141 0.421 1.00 0.00 H new ATOM 56 N VAL A 7 0.029 7.728 1.909 1.00 0.00 N ATOM 57 CA VAL A 7 1.011 6.907 2.639 1.00 0.00 C ATOM 58 C VAL A 7 0.476 5.512 2.965 1.00 0.00 C ATOM 59 O VAL A 7 -0.730 5.288 3.091 1.00 0.00 O ATOM 60 CB VAL A 7 1.477 7.593 3.944 1.00 0.00 C ATOM 61 CG1 VAL A 7 2.255 8.876 3.628 1.00 0.00 C ATOM 62 CG2 VAL A 7 0.338 7.936 4.914 1.00 0.00 C ATOM 0 H VAL A 7 -0.562 8.286 2.525 1.00 0.00 H new ATOM 0 HA VAL A 7 1.864 6.801 1.969 1.00 0.00 H new ATOM 0 HB VAL A 7 2.114 6.861 4.441 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.575 9.346 4.558 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.129 8.632 3.025 1.00 0.00 H new ATOM 0 HG13 VAL A 7 1.614 9.564 3.076 1.00 0.00 H new ATOM 0 HG21 VAL A 7 0.749 8.414 5.803 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.362 8.615 4.428 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.183 7.023 5.201 1.00 0.00 H new ATOM 72 N CYS A 8 1.397 4.577 3.167 1.00 0.00 N ATOM 73 CA CYS A 8 1.135 3.250 3.717 1.00 0.00 C ATOM 74 C CYS A 8 2.198 2.894 4.781 1.00 0.00 C ATOM 75 O CYS A 8 3.396 3.058 4.515 1.00 0.00 O ATOM 76 CB CYS A 8 1.114 2.200 2.598 1.00 0.00 C ATOM 77 SG CYS A 8 0.928 0.534 3.262 1.00 0.00 S ATOM 0 H CYS A 8 2.381 4.726 2.945 1.00 0.00 H new ATOM 0 HA CYS A 8 0.156 3.257 4.196 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.294 2.413 1.912 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.037 2.262 2.021 1.00 0.00 H new ATOM 82 N PRO A 9 1.808 2.383 5.968 1.00 0.00 N ATOM 83 CA PRO A 9 2.730 1.810 6.952 1.00 0.00 C ATOM 84 C PRO A 9 3.243 0.433 6.480 1.00 0.00 C ATOM 85 O PRO A 9 2.799 -0.620 6.946 1.00 0.00 O ATOM 86 CB PRO A 9 1.930 1.772 8.261 1.00 0.00 C ATOM 87 CG PRO A 9 0.491 1.566 7.790 1.00 0.00 C ATOM 88 CD PRO A 9 0.442 2.348 6.476 1.00 0.00 C ATOM 0 HA PRO A 9 3.640 2.395 7.090 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.260 0.961 8.910 1.00 0.00 H new ATOM 0 HB3 PRO A 9 2.039 2.698 8.826 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.263 0.511 7.640 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.229 1.948 8.514 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.226 1.866 5.762 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.062 3.357 6.638 1.00 0.00 H new ATOM 96 N LYS A 10 4.167 0.442 5.513 1.00 0.00 N ATOM 97 CA LYS A 10 4.741 -0.735 4.836 1.00 0.00 C ATOM 98 C LYS A 10 5.444 -1.701 5.803 1.00 0.00 C ATOM 99 O LYS A 10 6.469 -1.357 6.396 1.00 0.00 O ATOM 100 CB LYS A 10 5.727 -0.279 3.747 1.00 0.00 C ATOM 101 CG LYS A 10 5.025 0.342 2.527 1.00 0.00 C ATOM 102 CD LYS A 10 6.036 0.812 1.471 1.00 0.00 C ATOM 103 CE LYS A 10 6.769 2.083 1.922 1.00 0.00 C ATOM 104 NZ LYS A 10 7.701 2.577 0.875 1.00 0.00 N ATOM 0 H LYS A 10 4.558 1.315 5.160 1.00 0.00 H new ATOM 0 HA LYS A 10 3.910 -1.282 4.390 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.419 0.449 4.172 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.322 -1.132 3.422 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.349 -0.390 2.084 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.415 1.186 2.848 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.761 0.020 1.282 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.519 1.003 0.530 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.041 2.859 2.158 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.324 1.878 2.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.179 3.436 1.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.410 1.845 0.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.167 2.796 0.010 1.00 0.00 H new ATOM 118 N ILE A 11 4.912 -2.918 5.909 1.00 0.00 N ATOM 119 CA ILE A 11 5.509 -4.089 6.582 1.00 0.00 C ATOM 120 C ILE A 11 5.384 -5.344 5.693 1.00 0.00 C ATOM 121 O ILE A 11 4.708 -5.318 4.661 1.00 0.00 O ATOM 122 CB ILE A 11 4.951 -4.277 8.021 1.00 0.00 C ATOM 123 CG1 ILE A 11 3.421 -4.134 8.202 1.00 0.00 C ATOM 124 CG2 ILE A 11 5.624 -3.272 8.970 1.00 0.00 C ATOM 125 CD1 ILE A 11 2.599 -5.198 7.477 1.00 0.00 C ATOM 0 H ILE A 11 4.000 -3.134 5.507 1.00 0.00 H new ATOM 0 HA ILE A 11 6.576 -3.910 6.716 1.00 0.00 H new ATOM 0 HB ILE A 11 5.182 -5.317 8.250 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.188 -4.174 9.266 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.115 -3.150 7.846 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.232 -3.405 9.978 1.00 0.00 H new ATOM 0 HG22 ILE A 11 6.701 -3.441 8.974 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.417 -2.257 8.631 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.538 -5.023 7.657 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.799 -5.146 6.407 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.872 -6.185 7.849 1.00 0.00 H new ATOM 137 N LEU A 12 6.052 -6.444 6.061 1.00 0.00 N ATOM 138 CA LEU A 12 6.235 -7.670 5.252 1.00 0.00 C ATOM 139 C LEU A 12 4.983 -8.577 5.149 1.00 0.00 C ATOM 140 O LEU A 12 5.086 -9.808 5.120 1.00 0.00 O ATOM 141 CB LEU A 12 7.467 -8.440 5.784 1.00 0.00 C ATOM 142 CG LEU A 12 8.798 -7.661 5.765 1.00 0.00 C ATOM 143 CD1 LEU A 12 9.907 -8.529 6.362 1.00 0.00 C ATOM 144 CD2 LEU A 12 9.222 -7.256 4.352 1.00 0.00 C ATOM 0 H LEU A 12 6.504 -6.514 6.973 1.00 0.00 H new ATOM 0 HA LEU A 12 6.404 -7.352 4.223 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.264 -8.752 6.808 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.589 -9.348 5.193 1.00 0.00 H new ATOM 0 HG LEU A 12 8.642 -6.754 6.350 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.847 -7.978 6.348 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.653 -8.788 7.390 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.012 -9.441 5.774 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.165 -6.711 4.397 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.348 -8.149 3.740 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.455 -6.619 3.911 1.00 0.00 H new ATOM 156 N LYS A 13 3.785 -7.989 5.089 1.00 0.00 N ATOM 157 CA LYS A 13 2.497 -8.677 4.920 1.00 0.00 C ATOM 158 C LYS A 13 2.326 -9.230 3.500 1.00 0.00 C ATOM 159 O LYS A 13 2.156 -8.460 2.549 1.00 0.00 O ATOM 160 CB LYS A 13 1.366 -7.702 5.285 1.00 0.00 C ATOM 161 CG LYS A 13 0.002 -8.388 5.420 1.00 0.00 C ATOM 162 CD LYS A 13 -1.065 -7.375 5.854 1.00 0.00 C ATOM 163 CE LYS A 13 -2.263 -8.120 6.448 1.00 0.00 C ATOM 164 NZ LYS A 13 -3.381 -7.194 6.760 1.00 0.00 N ATOM 0 H LYS A 13 3.679 -6.977 5.160 1.00 0.00 H new ATOM 0 HA LYS A 13 2.463 -9.539 5.587 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.611 -7.206 6.224 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.302 -6.927 4.522 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.281 -8.839 4.469 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.064 -9.195 6.150 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.650 -6.686 6.590 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.382 -6.776 5.000 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.604 -8.880 5.745 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.956 -8.640 7.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.142 -7.717 7.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.039 -6.434 7.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.746 -6.781 5.878 1.00 0.00 H new ATOM 178 N LYS A 14 2.375 -10.559 3.345 1.00 0.00 N ATOM 179 CA LYS A 14 1.986 -11.242 2.101 1.00 0.00 C ATOM 180 C LYS A 14 0.490 -11.035 1.860 1.00 0.00 C ATOM 181 O LYS A 14 -0.304 -11.039 2.805 1.00 0.00 O ATOM 182 CB LYS A 14 2.271 -12.750 2.166 1.00 0.00 C ATOM 183 CG LYS A 14 3.773 -13.064 2.143 1.00 0.00 C ATOM 184 CD LYS A 14 4.079 -14.567 2.092 1.00 0.00 C ATOM 185 CE LYS A 14 3.682 -15.282 3.392 1.00 0.00 C ATOM 186 NZ LYS A 14 4.037 -16.724 3.350 1.00 0.00 N ATOM 0 H LYS A 14 2.686 -11.194 4.080 1.00 0.00 H new ATOM 0 HA LYS A 14 2.574 -10.816 1.288 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.831 -13.161 3.074 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.786 -13.245 1.324 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.225 -12.579 1.278 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.240 -12.635 3.029 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.546 -15.017 1.254 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.143 -14.714 1.909 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.182 -14.808 4.237 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.610 -15.175 3.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.755 -17.177 4.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.541 -17.181 2.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.064 -16.825 3.219 1.00 0.00 H new ATOM 200 N CYS A 15 0.108 -10.888 0.601 1.00 0.00 N ATOM 201 CA CYS A 15 -1.286 -10.652 0.196 1.00 0.00 C ATOM 202 C CYS A 15 -1.720 -11.389 -1.087 1.00 0.00 C ATOM 203 O CYS A 15 -0.918 -11.978 -1.815 1.00 0.00 O ATOM 204 CB CYS A 15 -1.494 -9.135 0.075 1.00 0.00 C ATOM 205 SG CYS A 15 -0.403 -8.345 -1.139 1.00 0.00 S ATOM 0 H CYS A 15 0.758 -10.928 -0.184 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.930 -11.076 0.967 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.531 -8.940 -0.200 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.331 -8.676 1.050 1.00 0.00 H new ATOM 210 N ARG A 16 -3.032 -11.326 -1.348 1.00 0.00 N ATOM 211 CA ARG A 16 -3.752 -11.793 -2.544 1.00 0.00 C ATOM 212 C ARG A 16 -4.550 -10.654 -3.196 1.00 0.00 C ATOM 213 O ARG A 16 -4.800 -10.689 -4.402 1.00 0.00 O ATOM 214 CB ARG A 16 -4.735 -12.932 -2.195 1.00 0.00 C ATOM 215 CG ARG A 16 -4.206 -14.128 -1.374 1.00 0.00 C ATOM 216 CD ARG A 16 -3.972 -13.884 0.131 1.00 0.00 C ATOM 217 NE ARG A 16 -5.061 -13.116 0.774 1.00 0.00 N ATOM 218 CZ ARG A 16 -6.182 -13.560 1.307 1.00 0.00 C ATOM 219 NH1 ARG A 16 -6.495 -14.827 1.330 1.00 0.00 N ATOM 220 NH2 ARG A 16 -7.021 -12.723 1.837 1.00 0.00 N ATOM 0 H ARG A 16 -3.673 -10.912 -0.671 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.996 -12.157 -3.240 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.569 -12.495 -1.646 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.138 -13.322 -3.130 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.911 -14.952 -1.480 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.265 -14.455 -1.816 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.866 -14.844 0.636 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.032 -13.349 0.264 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.926 -12.106 0.810 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.861 -15.516 0.925 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.373 -15.128 1.753 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.812 -11.725 1.840 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.889 -13.064 2.250 1.00 0.00 H new ATOM 234 N ARG A 17 -4.949 -9.646 -2.405 1.00 0.00 N ATOM 235 CA ARG A 17 -5.782 -8.493 -2.790 1.00 0.00 C ATOM 236 C ARG A 17 -5.247 -7.184 -2.237 1.00 0.00 C ATOM 237 O ARG A 17 -4.598 -7.154 -1.201 1.00 0.00 O ATOM 238 CB ARG A 17 -7.207 -8.683 -2.232 1.00 0.00 C ATOM 239 CG ARG A 17 -8.080 -9.681 -2.998 1.00 0.00 C ATOM 240 CD ARG A 17 -8.322 -9.319 -4.477 1.00 0.00 C ATOM 241 NE ARG A 17 -8.804 -7.927 -4.644 1.00 0.00 N ATOM 242 CZ ARG A 17 -8.144 -6.890 -5.133 1.00 0.00 C ATOM 243 NH1 ARG A 17 -7.000 -6.992 -5.741 1.00 0.00 N ATOM 244 NH2 ARG A 17 -8.589 -5.680 -4.980 1.00 0.00 N ATOM 0 H ARG A 17 -4.684 -9.611 -1.421 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.775 -8.445 -3.879 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.133 -9.011 -1.195 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.709 -7.716 -2.226 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.612 -10.664 -2.950 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.044 -9.762 -2.495 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.396 -9.450 -5.037 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.052 -10.007 -4.902 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.762 -7.747 -4.345 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.566 -7.907 -5.861 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.536 -6.157 -6.098 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.461 -5.517 -4.476 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.067 -4.892 -5.364 1.00 0.00 H new ATOM 258 N ASP A 18 -5.631 -6.074 -2.859 1.00 0.00 N ATOM 259 CA ASP A 18 -5.394 -4.726 -2.322 1.00 0.00 C ATOM 260 C ASP A 18 -6.143 -4.506 -0.990 1.00 0.00 C ATOM 261 O ASP A 18 -5.691 -3.753 -0.130 1.00 0.00 O ATOM 262 CB ASP A 18 -5.827 -3.680 -3.359 1.00 0.00 C ATOM 263 CG ASP A 18 -5.269 -3.998 -4.752 1.00 0.00 C ATOM 264 OD1 ASP A 18 -4.029 -3.988 -4.917 1.00 0.00 O ATOM 265 OD2 ASP A 18 -6.081 -4.331 -5.652 1.00 0.00 O ATOM 0 H ASP A 18 -6.118 -6.077 -3.755 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.329 -4.619 -2.118 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.915 -3.640 -3.403 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.484 -2.694 -3.046 1.00 0.00 H new ATOM 270 N SER A 19 -7.257 -5.224 -0.795 1.00 0.00 N ATOM 271 CA SER A 19 -8.081 -5.258 0.421 1.00 0.00 C ATOM 272 C SER A 19 -7.364 -5.892 1.621 1.00 0.00 C ATOM 273 O SER A 19 -7.703 -5.602 2.769 1.00 0.00 O ATOM 274 CB SER A 19 -9.369 -6.049 0.154 1.00 0.00 C ATOM 275 OG SER A 19 -10.030 -5.576 -1.012 1.00 0.00 O ATOM 0 H SER A 19 -7.629 -5.832 -1.524 1.00 0.00 H new ATOM 0 HA SER A 19 -8.298 -4.220 0.673 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.132 -7.106 0.037 1.00 0.00 H new ATOM 0 HB3 SER A 19 -10.035 -5.965 1.012 1.00 0.00 H new ATOM 0 HG SER A 19 -10.846 -6.098 -1.160 1.00 0.00 H new ATOM 281 N ASP A 20 -6.351 -6.734 1.373 1.00 0.00 N ATOM 282 CA ASP A 20 -5.451 -7.258 2.417 1.00 0.00 C ATOM 283 C ASP A 20 -4.543 -6.178 3.037 1.00 0.00 C ATOM 284 O ASP A 20 -4.034 -6.367 4.146 1.00 0.00 O ATOM 285 CB ASP A 20 -4.549 -8.355 1.824 1.00 0.00 C ATOM 286 CG ASP A 20 -5.283 -9.640 1.432 1.00 0.00 C ATOM 287 OD1 ASP A 20 -6.242 -10.058 2.119 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.849 -10.291 0.456 1.00 0.00 O ATOM 0 H ASP A 20 -6.129 -7.074 0.437 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.095 -7.649 3.205 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.046 -7.956 0.943 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.774 -8.602 2.550 1.00 0.00 H new ATOM 293 N CYS A 21 -4.330 -5.050 2.351 1.00 0.00 N ATOM 294 CA CYS A 21 -3.308 -4.058 2.698 1.00 0.00 C ATOM 295 C CYS A 21 -3.851 -2.775 3.378 1.00 0.00 C ATOM 296 O CYS A 21 -4.976 -2.350 3.087 1.00 0.00 O ATOM 297 CB CYS A 21 -2.536 -3.724 1.415 1.00 0.00 C ATOM 298 SG CYS A 21 -1.785 -5.157 0.594 1.00 0.00 S ATOM 0 H CYS A 21 -4.872 -4.797 1.525 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.659 -4.498 3.455 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.213 -3.234 0.715 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.752 -3.006 1.655 1.00 0.00 H new ATOM 303 N PRO A 22 -3.063 -2.129 4.268 1.00 0.00 N ATOM 304 CA PRO A 22 -3.458 -0.906 4.979 1.00 0.00 C ATOM 305 C PRO A 22 -3.250 0.379 4.151 1.00 0.00 C ATOM 306 O PRO A 22 -2.539 0.389 3.145 1.00 0.00 O ATOM 307 CB PRO A 22 -2.580 -0.899 6.235 1.00 0.00 C ATOM 308 CG PRO A 22 -1.277 -1.531 5.747 1.00 0.00 C ATOM 309 CD PRO A 22 -1.762 -2.584 4.751 1.00 0.00 C ATOM 0 HA PRO A 22 -4.526 -0.911 5.199 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.422 0.112 6.611 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.029 -1.474 7.045 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.624 -0.797 5.274 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.713 -1.978 6.566 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.058 -2.691 3.926 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.845 -3.560 5.228 1.00 0.00 H new ATOM 317 N GLY A 23 -3.820 1.494 4.624 1.00 0.00 N ATOM 318 CA GLY A 23 -3.661 2.850 4.069 1.00 0.00 C ATOM 319 C GLY A 23 -3.792 2.932 2.542 1.00 0.00 C ATOM 320 O GLY A 23 -4.813 2.534 1.972 1.00 0.00 O ATOM 0 H GLY A 23 -4.432 1.478 5.440 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.407 3.504 4.521 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.683 3.235 4.358 1.00 0.00 H new ATOM 324 N ALA A 24 -2.756 3.455 1.881 1.00 0.00 N ATOM 325 CA ALA A 24 -2.655 3.614 0.426 1.00 0.00 C ATOM 326 C ALA A 24 -1.858 2.484 -0.261 1.00 0.00 C ATOM 327 O ALA A 24 -1.536 2.587 -1.449 1.00 0.00 O ATOM 328 CB ALA A 24 -2.034 4.984 0.139 1.00 0.00 C ATOM 0 H ALA A 24 -1.926 3.795 2.367 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.658 3.550 0.003 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.948 5.126 -0.938 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.667 5.766 0.559 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.044 5.037 0.592 1.00 0.00 H new ATOM 334 N CYS A 25 -1.502 1.413 0.460 1.00 0.00 N ATOM 335 CA CYS A 25 -0.908 0.235 -0.160 1.00 0.00 C ATOM 336 C CYS A 25 -1.861 -0.461 -1.151 1.00 0.00 C ATOM 337 O CYS A 25 -3.090 -0.387 -1.067 1.00 0.00 O ATOM 338 CB CYS A 25 -0.407 -0.789 0.871 1.00 0.00 C ATOM 339 SG CYS A 25 1.220 -0.591 1.632 1.00 0.00 S ATOM 0 H CYS A 25 -1.617 1.344 1.471 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.050 0.615 -0.715 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.139 -0.820 1.678 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.422 -1.767 0.389 1.00 0.00 H new ATOM 344 N ILE A 26 -1.233 -1.219 -2.042 1.00 0.00 N ATOM 345 CA ILE A 26 -1.796 -2.184 -2.991 1.00 0.00 C ATOM 346 C ILE A 26 -1.097 -3.530 -2.786 1.00 0.00 C ATOM 347 O ILE A 26 -0.034 -3.589 -2.159 1.00 0.00 O ATOM 348 CB ILE A 26 -1.611 -1.691 -4.447 1.00 0.00 C ATOM 349 CG1 ILE A 26 -0.133 -1.358 -4.758 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.545 -0.494 -4.705 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.189 -1.292 -6.253 1.00 0.00 C ATOM 0 H ILE A 26 -0.218 -1.172 -2.130 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.866 -2.292 -2.814 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.885 -2.496 -5.129 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.117 -0.401 -4.300 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.504 -2.110 -4.292 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.416 -0.146 -5.730 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.580 -0.801 -4.554 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.301 0.313 -4.014 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.244 -1.054 -6.388 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.027 -2.255 -6.715 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.420 -0.520 -6.723 1.00 0.00 H new ATOM 363 N CYS A 27 -1.648 -4.605 -3.341 1.00 0.00 N ATOM 364 CA CYS A 27 -0.949 -5.885 -3.402 1.00 0.00 C ATOM 365 C CYS A 27 -0.046 -5.903 -4.644 1.00 0.00 C ATOM 366 O CYS A 27 -0.516 -6.032 -5.780 1.00 0.00 O ATOM 367 CB CYS A 27 -1.953 -7.032 -3.350 1.00 0.00 C ATOM 368 SG CYS A 27 -1.210 -8.641 -2.988 1.00 0.00 S ATOM 0 H CYS A 27 -2.580 -4.615 -3.756 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.300 -6.019 -2.536 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.704 -6.811 -2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.473 -7.090 -4.306 1.00 0.00 H new ATOM 373 N ARG A 28 1.252 -5.673 -4.424 1.00 0.00 N ATOM 374 CA ARG A 28 2.294 -5.526 -5.450 1.00 0.00 C ATOM 375 C ARG A 28 2.521 -6.849 -6.201 1.00 0.00 C ATOM 376 O ARG A 28 2.086 -7.923 -5.779 1.00 0.00 O ATOM 377 CB ARG A 28 3.600 -5.060 -4.769 1.00 0.00 C ATOM 378 CG ARG A 28 3.507 -3.723 -4.008 1.00 0.00 C ATOM 379 CD ARG A 28 3.378 -2.500 -4.924 1.00 0.00 C ATOM 380 NE ARG A 28 4.626 -2.246 -5.676 1.00 0.00 N ATOM 381 CZ ARG A 28 4.815 -2.250 -6.985 1.00 0.00 C ATOM 382 NH1 ARG A 28 3.855 -2.468 -7.838 1.00 0.00 N ATOM 383 NH2 ARG A 28 6.004 -2.038 -7.471 1.00 0.00 N ATOM 0 H ARG A 28 1.625 -5.579 -3.479 1.00 0.00 H new ATOM 0 HA ARG A 28 1.974 -4.785 -6.182 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.923 -5.834 -4.072 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.376 -4.973 -5.530 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.648 -3.756 -3.337 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.394 -3.607 -3.385 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.557 -2.654 -5.624 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.128 -1.623 -4.327 1.00 0.00 H new ATOM 0 HE ARG A 28 5.450 -2.041 -5.110 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.907 -2.646 -7.505 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.051 -2.461 -8.839 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.789 -1.869 -6.842 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.150 -2.041 -8.480 1.00 0.00 H new ATOM 397 N GLY A 29 3.275 -6.779 -7.296 1.00 0.00 N ATOM 398 CA GLY A 29 3.561 -7.911 -8.192 1.00 0.00 C ATOM 399 C GLY A 29 4.444 -9.003 -7.572 1.00 0.00 C ATOM 400 O GLY A 29 4.476 -10.133 -8.062 1.00 0.00 O ATOM 0 H GLY A 29 3.719 -5.912 -7.598 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.618 -8.358 -8.505 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.049 -7.533 -9.091 1.00 0.00 H new ATOM 404 N ASN A 30 5.136 -8.682 -6.475 1.00 0.00 N ATOM 405 CA ASN A 30 5.920 -9.620 -5.660 1.00 0.00 C ATOM 406 C ASN A 30 5.079 -10.485 -4.687 1.00 0.00 C ATOM 407 O ASN A 30 5.618 -11.410 -4.078 1.00 0.00 O ATOM 408 CB ASN A 30 7.029 -8.836 -4.925 1.00 0.00 C ATOM 409 CG ASN A 30 6.530 -7.813 -3.915 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.393 -7.821 -3.476 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.368 -6.880 -3.520 1.00 0.00 N ATOM 0 H ASN A 30 5.168 -7.728 -6.116 1.00 0.00 H new ATOM 0 HA ASN A 30 6.363 -10.348 -6.340 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.676 -9.547 -4.411 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.643 -8.324 -5.666 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.064 -6.171 -2.852 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.322 -6.865 -3.882 1.00 0.00 H new ATOM 418 N GLY A 31 3.773 -10.210 -4.535 1.00 0.00 N ATOM 419 CA GLY A 31 2.865 -10.944 -3.641 1.00 0.00 C ATOM 420 C GLY A 31 2.755 -10.389 -2.211 1.00 0.00 C ATOM 421 O GLY A 31 2.246 -11.080 -1.327 1.00 0.00 O ATOM 0 H GLY A 31 3.310 -9.455 -5.041 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.871 -10.951 -4.087 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.197 -11.981 -3.586 1.00 0.00 H new ATOM 425 N TYR A 32 3.220 -9.162 -1.962 1.00 0.00 N ATOM 426 CA TYR A 32 3.152 -8.460 -0.672 1.00 0.00 C ATOM 427 C TYR A 32 2.546 -7.055 -0.817 1.00 0.00 C ATOM 428 O TYR A 32 2.447 -6.502 -1.916 1.00 0.00 O ATOM 429 CB TYR A 32 4.564 -8.322 -0.087 1.00 0.00 C ATOM 430 CG TYR A 32 5.321 -9.579 0.297 1.00 0.00 C ATOM 431 CD1 TYR A 32 5.977 -10.349 -0.683 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.482 -9.903 1.657 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.782 -11.442 -0.306 1.00 0.00 C ATOM 434 CE2 TYR A 32 6.315 -10.971 2.045 1.00 0.00 C ATOM 435 CZ TYR A 32 6.961 -11.751 1.061 1.00 0.00 C ATOM 436 OH TYR A 32 7.754 -12.799 1.419 1.00 0.00 O ATOM 0 H TYR A 32 3.675 -8.604 -2.684 1.00 0.00 H new ATOM 0 HA TYR A 32 2.513 -9.048 -0.013 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.171 -7.780 -0.813 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.493 -7.695 0.802 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.862 -10.101 -1.728 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.963 -9.328 2.410 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.263 -12.044 -1.063 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.459 -11.193 3.092 1.00 0.00 H new ATOM 0 HH TYR A 32 7.773 -12.876 2.396 1.00 0.00 H new ATOM 446 N CYS A 33 2.154 -6.448 0.305 1.00 0.00 N ATOM 447 CA CYS A 33 1.666 -5.071 0.344 1.00 0.00 C ATOM 448 C CYS A 33 2.787 -4.039 0.084 1.00 0.00 C ATOM 449 O CYS A 33 3.912 -4.196 0.566 1.00 0.00 O ATOM 450 CB CYS A 33 1.007 -4.833 1.707 1.00 0.00 C ATOM 451 SG CYS A 33 -0.468 -5.848 1.988 1.00 0.00 S ATOM 0 H CYS A 33 2.167 -6.903 1.218 1.00 0.00 H new ATOM 0 HA CYS A 33 0.940 -4.933 -0.457 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.734 -5.038 2.493 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.735 -3.781 1.791 1.00 0.00 H new ATOM 456 N GLY A 34 2.472 -2.949 -0.627 1.00 0.00 N ATOM 457 CA GLY A 34 3.363 -1.794 -0.821 1.00 0.00 C ATOM 458 C GLY A 34 2.626 -0.568 -1.368 1.00 0.00 C ATOM 459 O GLY A 34 1.588 -0.717 -2.011 1.00 0.00 O ATOM 0 H GLY A 34 1.572 -2.841 -1.094 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.832 -1.538 0.129 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.164 -2.069 -1.508 1.00 0.00 H new TER 463 GLY A 34