USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 211 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 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.874 (180deg=-0.874) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -121:sc= 0.872 (180deg=-0.161) USER MOD Single : A 15 TYR OH : rot 60:sc= -0.217 USER MOD Single : A 16 THR OG1 : rot -118:sc= -0.966 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -0.161 K(o=-0.16,f=-0.81) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.216 4.747 -1.150 1.00 0.00 N ATOM 2 CA GLY A 1 -7.681 6.038 -0.823 1.00 0.00 C ATOM 3 C GLY A 1 -7.158 6.056 0.585 1.00 0.00 C ATOM 4 O GLY A 1 -6.151 6.683 0.876 1.00 0.00 O ATOM 0 H3 GLY A 1 -8.572 4.756 -2.127 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.880 6.291 -1.517 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.454 6.797 -0.938 1.00 0.00 H new ATOM 8 N LEU A 2 -7.831 5.346 1.455 1.00 0.00 N ATOM 9 CA LEU A 2 -7.452 5.274 2.851 1.00 0.00 C ATOM 10 C LEU A 2 -6.487 4.133 3.103 1.00 0.00 C ATOM 11 O LEU A 2 -6.483 3.137 2.364 1.00 0.00 O ATOM 12 CB LEU A 2 -8.692 5.078 3.722 1.00 0.00 C ATOM 13 CG LEU A 2 -9.685 6.222 3.747 1.00 0.00 C ATOM 14 CD1 LEU A 2 -10.884 5.844 4.580 1.00 0.00 C ATOM 15 CD2 LEU A 2 -9.035 7.466 4.306 1.00 0.00 C ATOM 0 H LEU A 2 -8.659 4.799 1.219 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.960 6.212 3.108 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.211 4.182 3.381 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.365 4.887 4.744 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.012 6.427 2.728 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.593 6.671 4.593 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.362 4.963 4.151 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.565 5.624 5.599 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.759 8.281 4.319 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.690 7.271 5.322 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.186 7.745 3.682 1.00 0.00 H new ATOM 27 N PRO A 3 -5.626 4.256 4.120 1.00 0.00 N ATOM 28 CA PRO A 3 -4.777 3.170 4.522 1.00 0.00 C ATOM 29 C PRO A 3 -5.619 2.119 5.240 1.00 0.00 C ATOM 30 O PRO A 3 -5.992 2.276 6.399 1.00 0.00 O ATOM 31 CB PRO A 3 -3.737 3.805 5.457 1.00 0.00 C ATOM 32 CG PRO A 3 -4.343 5.088 5.928 1.00 0.00 C ATOM 33 CD PRO A 3 -5.416 5.474 4.940 1.00 0.00 C ATOM 0 HA PRO A 3 -4.290 2.667 3.687 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.512 3.147 6.297 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.798 3.985 4.933 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -4.766 4.969 6.926 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -3.585 5.868 5.994 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.333 5.773 5.448 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -5.103 6.317 4.324 1.00 0.00 H new ATOM 41 N ILE A 4 -6.047 1.142 4.490 1.00 0.00 N ATOM 42 CA ILE A 4 -6.861 0.070 5.023 1.00 0.00 C ATOM 43 C ILE A 4 -6.021 -1.190 5.142 1.00 0.00 C ATOM 44 O ILE A 4 -6.200 -2.002 6.056 1.00 0.00 O ATOM 45 CB ILE A 4 -8.093 -0.197 4.095 1.00 0.00 C ATOM 46 CG1 ILE A 4 -8.964 1.070 3.945 1.00 0.00 C ATOM 47 CG2 ILE A 4 -8.934 -1.374 4.581 1.00 0.00 C ATOM 48 CD1 ILE A 4 -9.524 1.612 5.254 1.00 0.00 C ATOM 0 H ILE A 4 -5.845 1.061 3.493 1.00 0.00 H new ATOM 0 HA ILE A 4 -7.227 0.360 6.008 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.698 -0.461 3.114 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -8.369 1.850 3.469 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -9.794 0.847 3.274 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.777 -1.522 3.906 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -8.322 -2.276 4.599 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.304 -1.167 5.585 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.122 2.501 5.054 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -10.149 0.853 5.725 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.702 1.871 5.922 1.00 0.00 H new ATOM 60 N CYS A 5 -5.084 -1.325 4.235 1.00 0.00 N ATOM 61 CA CYS A 5 -4.245 -2.494 4.169 1.00 0.00 C ATOM 62 C CYS A 5 -3.254 -2.504 5.330 1.00 0.00 C ATOM 63 O CYS A 5 -3.067 -3.527 5.980 1.00 0.00 O ATOM 64 CB CYS A 5 -3.521 -2.504 2.832 1.00 0.00 C ATOM 65 SG CYS A 5 -4.638 -2.144 1.437 1.00 0.00 S ATOM 0 H CYS A 5 -4.882 -0.625 3.521 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.856 -3.393 4.251 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.718 -1.767 2.851 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.056 -3.478 2.680 1.00 0.00 H new ATOM 70 N GLY A 6 -2.628 -1.357 5.584 1.00 0.00 N ATOM 71 CA GLY A 6 -1.669 -1.240 6.678 1.00 0.00 C ATOM 72 C GLY A 6 -0.288 -1.669 6.275 1.00 0.00 C ATOM 73 O GLY A 6 0.700 -1.292 6.902 1.00 0.00 O ATOM 0 H GLY A 6 -2.767 -0.500 5.049 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.640 -0.206 7.023 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.005 -1.847 7.519 1.00 0.00 H new ATOM 77 N GLU A 7 -0.230 -2.451 5.226 1.00 0.00 N ATOM 78 CA GLU A 7 0.994 -2.962 4.695 1.00 0.00 C ATOM 79 C GLU A 7 1.838 -1.891 4.090 1.00 0.00 C ATOM 80 O GLU A 7 1.378 -0.766 3.824 1.00 0.00 O ATOM 81 CB GLU A 7 0.719 -4.045 3.676 1.00 0.00 C ATOM 82 CG GLU A 7 0.117 -5.277 4.281 1.00 0.00 C ATOM 83 CD GLU A 7 1.073 -6.019 5.179 1.00 0.00 C ATOM 84 OE1 GLU A 7 1.486 -7.133 4.817 1.00 0.00 O ATOM 85 OE2 GLU A 7 1.432 -5.511 6.262 1.00 0.00 O ATOM 0 H GLU A 7 -1.057 -2.753 4.710 1.00 0.00 H new ATOM 0 HA GLU A 7 1.552 -3.386 5.530 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.046 -3.656 2.912 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.650 -4.310 3.175 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.768 -4.999 4.853 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.214 -5.942 3.484 1.00 0.00 H new ATOM 92 N THR A 8 3.040 -2.241 3.839 1.00 0.00 N ATOM 93 CA THR A 8 3.978 -1.336 3.289 1.00 0.00 C ATOM 94 C THR A 8 4.481 -1.842 1.948 1.00 0.00 C ATOM 95 O THR A 8 4.616 -3.054 1.726 1.00 0.00 O ATOM 96 CB THR A 8 5.143 -1.048 4.273 1.00 0.00 C ATOM 97 OG1 THR A 8 5.705 -2.279 4.777 1.00 0.00 O ATOM 98 CG2 THR A 8 4.666 -0.187 5.441 1.00 0.00 C ATOM 0 H THR A 8 3.408 -3.177 4.011 1.00 0.00 H new ATOM 0 HA THR A 8 3.472 -0.385 3.120 1.00 0.00 H new ATOM 0 HB THR A 8 5.913 -0.506 3.725 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.439 -2.075 5.394 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.499 0.002 6.118 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.284 0.761 5.062 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.874 -0.709 5.978 1.00 0.00 H new ATOM 106 N CYS A 9 4.742 -0.943 1.060 1.00 0.00 N ATOM 107 CA CYS A 9 5.173 -1.292 -0.255 1.00 0.00 C ATOM 108 C CYS A 9 6.533 -0.672 -0.514 1.00 0.00 C ATOM 109 O CYS A 9 6.772 -0.055 -1.536 1.00 0.00 O ATOM 110 CB CYS A 9 4.132 -0.829 -1.277 1.00 0.00 C ATOM 111 SG CYS A 9 3.832 0.961 -1.343 1.00 0.00 S ATOM 0 H CYS A 9 4.663 0.060 1.225 1.00 0.00 H new ATOM 0 HA CYS A 9 5.270 -2.374 -0.349 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.448 -1.162 -2.266 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.188 -1.329 -1.058 1.00 0.00 H new ATOM 116 N LEU A 10 7.444 -0.919 0.420 1.00 0.00 N ATOM 117 CA LEU A 10 8.795 -0.338 0.427 1.00 0.00 C ATOM 118 C LEU A 10 9.577 -0.606 -0.882 1.00 0.00 C ATOM 119 O LEU A 10 10.448 0.169 -1.260 1.00 0.00 O ATOM 120 CB LEU A 10 9.575 -0.870 1.641 1.00 0.00 C ATOM 121 CG LEU A 10 10.966 -0.271 1.884 1.00 0.00 C ATOM 122 CD1 LEU A 10 10.870 1.217 2.188 1.00 0.00 C ATOM 123 CD2 LEU A 10 11.670 -1.002 3.012 1.00 0.00 C ATOM 0 H LEU A 10 7.268 -1.539 1.211 1.00 0.00 H new ATOM 0 HA LEU A 10 8.684 0.744 0.499 1.00 0.00 H new ATOM 0 HB2 LEU A 10 8.972 -0.702 2.533 1.00 0.00 H new ATOM 0 HB3 LEU A 10 9.684 -1.949 1.529 1.00 0.00 H new ATOM 0 HG LEU A 10 11.553 -0.393 0.974 1.00 0.00 H new ATOM 0 HD11 LEU A 10 11.869 1.619 2.357 1.00 0.00 H new ATOM 0 HD12 LEU A 10 10.409 1.732 1.345 1.00 0.00 H new ATOM 0 HD13 LEU A 10 10.263 1.368 3.081 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.655 -0.564 3.171 1.00 0.00 H new ATOM 0 HD22 LEU A 10 11.082 -0.913 3.926 1.00 0.00 H new ATOM 0 HD23 LEU A 10 11.779 -2.055 2.751 1.00 0.00 H new ATOM 135 N LEU A 11 9.238 -1.669 -1.577 1.00 0.00 N ATOM 136 CA LEU A 11 9.924 -2.013 -2.816 1.00 0.00 C ATOM 137 C LEU A 11 9.202 -1.452 -4.045 1.00 0.00 C ATOM 138 O LEU A 11 9.500 -1.834 -5.183 1.00 0.00 O ATOM 139 CB LEU A 11 10.101 -3.535 -2.967 1.00 0.00 C ATOM 140 CG LEU A 11 11.014 -4.247 -1.954 1.00 0.00 C ATOM 141 CD1 LEU A 11 10.377 -4.367 -0.574 1.00 0.00 C ATOM 142 CD2 LEU A 11 11.434 -5.601 -2.481 1.00 0.00 C ATOM 0 H LEU A 11 8.493 -2.313 -1.311 1.00 0.00 H new ATOM 0 HA LEU A 11 10.910 -1.552 -2.756 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.115 -3.996 -2.913 1.00 0.00 H new ATOM 0 HB3 LEU A 11 10.490 -3.731 -3.966 1.00 0.00 H new ATOM 0 HG LEU A 11 11.903 -3.628 -1.831 1.00 0.00 H new ATOM 0 HD11 LEU A 11 11.064 -4.877 0.101 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.159 -3.372 -0.186 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.451 -4.938 -0.649 1.00 0.00 H new ATOM 0 HD21 LEU A 11 12.079 -6.091 -1.752 1.00 0.00 H new ATOM 0 HD22 LEU A 11 10.550 -6.215 -2.653 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.976 -5.475 -3.418 1.00 0.00 H new ATOM 154 N GLY A 12 8.246 -0.569 -3.821 1.00 0.00 N ATOM 155 CA GLY A 12 7.517 0.051 -4.916 1.00 0.00 C ATOM 156 C GLY A 12 6.367 -0.807 -5.394 1.00 0.00 C ATOM 157 O GLY A 12 5.644 -0.439 -6.327 1.00 0.00 O ATOM 0 H GLY A 12 7.955 -0.264 -2.892 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.136 1.020 -4.594 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.199 0.236 -5.746 1.00 0.00 H new ATOM 161 N LYS A 13 6.202 -1.931 -4.750 1.00 0.00 N ATOM 162 CA LYS A 13 5.185 -2.900 -5.066 1.00 0.00 C ATOM 163 C LYS A 13 4.507 -3.277 -3.772 1.00 0.00 C ATOM 164 O LYS A 13 5.180 -3.409 -2.743 1.00 0.00 O ATOM 165 CB LYS A 13 5.845 -4.151 -5.692 1.00 0.00 C ATOM 166 CG LYS A 13 4.891 -5.298 -6.053 1.00 0.00 C ATOM 167 CD LYS A 13 3.916 -4.904 -7.152 1.00 0.00 C ATOM 168 CE LYS A 13 2.981 -6.051 -7.525 1.00 0.00 C ATOM 169 NZ LYS A 13 2.123 -6.471 -6.398 1.00 0.00 N ATOM 0 H LYS A 13 6.791 -2.207 -3.965 1.00 0.00 H new ATOM 0 HA LYS A 13 4.464 -2.493 -5.775 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.375 -3.846 -6.595 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.593 -4.531 -4.996 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.470 -6.163 -6.375 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.334 -5.600 -5.166 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.327 -4.048 -6.824 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.473 -4.588 -8.034 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.353 -5.746 -8.362 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.572 -6.902 -7.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.293 -7.475 -6.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.347 -5.899 -5.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.124 -6.335 -6.653 1.00 0.00 H new ATOM 183 N CYS A 14 3.210 -3.403 -3.793 1.00 0.00 N ATOM 184 CA CYS A 14 2.482 -3.785 -2.610 1.00 0.00 C ATOM 185 C CYS A 14 2.279 -5.290 -2.637 1.00 0.00 C ATOM 186 O CYS A 14 2.332 -5.904 -3.709 1.00 0.00 O ATOM 187 CB CYS A 14 1.143 -3.046 -2.528 1.00 0.00 C ATOM 188 SG CYS A 14 0.237 -3.329 -0.974 1.00 0.00 S ATOM 0 H CYS A 14 2.631 -3.247 -4.618 1.00 0.00 H new ATOM 0 HA CYS A 14 3.050 -3.510 -1.722 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.322 -1.977 -2.643 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.516 -3.356 -3.364 1.00 0.00 H new ATOM 193 N TYR A 15 2.073 -5.891 -1.487 1.00 0.00 N ATOM 194 CA TYR A 15 1.938 -7.336 -1.417 1.00 0.00 C ATOM 195 C TYR A 15 0.541 -7.744 -1.002 1.00 0.00 C ATOM 196 O TYR A 15 0.277 -8.903 -0.660 1.00 0.00 O ATOM 197 CB TYR A 15 2.998 -7.915 -0.485 1.00 0.00 C ATOM 198 CG TYR A 15 4.388 -7.523 -0.914 1.00 0.00 C ATOM 199 CD1 TYR A 15 4.919 -7.998 -2.100 1.00 0.00 C ATOM 200 CD2 TYR A 15 5.156 -6.660 -0.151 1.00 0.00 C ATOM 201 CE1 TYR A 15 6.173 -7.625 -2.517 1.00 0.00 C ATOM 202 CE2 TYR A 15 6.416 -6.285 -0.558 1.00 0.00 C ATOM 203 CZ TYR A 15 6.915 -6.771 -1.746 1.00 0.00 C ATOM 204 OH TYR A 15 8.159 -6.406 -2.159 1.00 0.00 O ATOM 0 H TYR A 15 1.995 -5.410 -0.591 1.00 0.00 H new ATOM 0 HA TYR A 15 2.099 -7.747 -2.413 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.819 -7.566 0.532 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.915 -9.002 -0.469 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.337 -8.674 -2.709 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.760 -6.275 0.777 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.571 -8.003 -3.447 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.008 -5.616 0.049 1.00 0.00 H new ATOM 0 HH TYR A 15 8.096 -5.956 -3.027 1.00 0.00 H new ATOM 214 N THR A 16 -0.357 -6.806 -1.039 1.00 0.00 N ATOM 215 CA THR A 16 -1.719 -7.093 -0.733 1.00 0.00 C ATOM 216 C THR A 16 -2.598 -6.756 -1.946 1.00 0.00 C ATOM 217 O THR A 16 -2.595 -5.610 -2.426 1.00 0.00 O ATOM 218 CB THR A 16 -2.176 -6.292 0.500 1.00 0.00 C ATOM 219 OG1 THR A 16 -1.181 -6.414 1.525 1.00 0.00 O ATOM 220 CG2 THR A 16 -3.494 -6.839 1.038 1.00 0.00 C ATOM 0 H THR A 16 -0.166 -5.833 -1.279 1.00 0.00 H new ATOM 0 HA THR A 16 -1.816 -8.154 -0.503 1.00 0.00 H new ATOM 0 HB THR A 16 -2.313 -5.250 0.211 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.572 -6.851 2.310 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.800 -6.260 1.909 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.260 -6.766 0.266 1.00 0.00 H new ATOM 0 HG23 THR A 16 -3.365 -7.883 1.324 1.00 0.00 H new ATOM 228 N PRO A 17 -3.296 -7.763 -2.496 1.00 0.00 N ATOM 229 CA PRO A 17 -4.231 -7.579 -3.615 1.00 0.00 C ATOM 230 C PRO A 17 -5.313 -6.562 -3.266 1.00 0.00 C ATOM 231 O PRO A 17 -5.885 -6.602 -2.168 1.00 0.00 O ATOM 232 CB PRO A 17 -4.862 -8.967 -3.778 1.00 0.00 C ATOM 233 CG PRO A 17 -3.853 -9.901 -3.228 1.00 0.00 C ATOM 234 CD PRO A 17 -3.203 -9.178 -2.095 1.00 0.00 C ATOM 0 HA PRO A 17 -3.738 -7.209 -4.514 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.806 -9.040 -3.238 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.076 -9.185 -4.824 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.321 -10.824 -2.886 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.121 -10.177 -3.987 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.717 -9.363 -1.152 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.167 -9.490 -1.960 1.00 0.00 H new ATOM 242 N GLY A 18 -5.562 -5.644 -4.168 1.00 0.00 N ATOM 243 CA GLY A 18 -6.570 -4.641 -3.946 1.00 0.00 C ATOM 244 C GLY A 18 -5.996 -3.381 -3.350 1.00 0.00 C ATOM 245 O GLY A 18 -6.685 -2.378 -3.217 1.00 0.00 O ATOM 0 H GLY A 18 -5.079 -5.572 -5.063 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -7.059 -4.404 -4.891 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.337 -5.039 -3.281 1.00 0.00 H new ATOM 249 N CYS A 19 -4.743 -3.420 -3.000 1.00 0.00 N ATOM 250 CA CYS A 19 -4.099 -2.284 -2.407 1.00 0.00 C ATOM 251 C CYS A 19 -3.234 -1.565 -3.424 1.00 0.00 C ATOM 252 O CYS A 19 -2.712 -2.177 -4.361 1.00 0.00 O ATOM 253 CB CYS A 19 -3.277 -2.715 -1.205 1.00 0.00 C ATOM 254 SG CYS A 19 -4.247 -3.580 0.074 1.00 0.00 S ATOM 0 H CYS A 19 -4.141 -4.235 -3.117 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.866 -1.588 -2.068 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.472 -3.368 -1.542 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.810 -1.836 -0.761 1.00 0.00 H new ATOM 259 N SER A 20 -3.119 -0.283 -3.256 1.00 0.00 N ATOM 260 CA SER A 20 -2.347 0.553 -4.107 1.00 0.00 C ATOM 261 C SER A 20 -1.104 0.985 -3.351 1.00 0.00 C ATOM 262 O SER A 20 -1.164 1.237 -2.133 1.00 0.00 O ATOM 263 CB SER A 20 -3.186 1.780 -4.498 1.00 0.00 C ATOM 264 OG SER A 20 -2.514 2.611 -5.433 1.00 0.00 O ATOM 0 H SER A 20 -3.577 0.221 -2.497 1.00 0.00 H new ATOM 0 HA SER A 20 -2.057 0.021 -5.013 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.134 1.450 -4.923 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.421 2.358 -3.604 1.00 0.00 H new ATOM 0 HG SER A 20 -3.082 3.378 -5.656 1.00 0.00 H new ATOM 270 N CYS A 21 0.003 1.045 -4.031 1.00 0.00 N ATOM 271 CA CYS A 21 1.217 1.470 -3.415 1.00 0.00 C ATOM 272 C CYS A 21 1.361 2.970 -3.503 1.00 0.00 C ATOM 273 O CYS A 21 1.351 3.551 -4.601 1.00 0.00 O ATOM 274 CB CYS A 21 2.438 0.795 -4.044 1.00 0.00 C ATOM 275 SG CYS A 21 4.030 1.346 -3.327 1.00 0.00 S ATOM 0 H CYS A 21 0.086 0.803 -5.018 1.00 0.00 H new ATOM 0 HA CYS A 21 1.168 1.174 -2.367 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.349 -0.285 -3.923 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.442 0.996 -5.115 1.00 0.00 H new ATOM 280 N ARG A 22 1.424 3.586 -2.366 1.00 0.00 N ATOM 281 CA ARG A 22 1.743 4.972 -2.240 1.00 0.00 C ATOM 282 C ARG A 22 2.864 4.998 -1.254 1.00 0.00 C ATOM 283 O ARG A 22 2.639 5.076 -0.042 1.00 0.00 O ATOM 284 CB ARG A 22 0.543 5.793 -1.753 1.00 0.00 C ATOM 285 CG ARG A 22 0.765 7.310 -1.623 1.00 0.00 C ATOM 286 CD ARG A 22 1.092 7.986 -2.959 1.00 0.00 C ATOM 287 NE ARG A 22 2.492 7.789 -3.403 1.00 0.00 N ATOM 288 CZ ARG A 22 2.874 7.483 -4.657 1.00 0.00 C ATOM 289 NH1 ARG A 22 1.982 7.102 -5.560 1.00 0.00 N ATOM 290 NH2 ARG A 22 4.154 7.538 -4.991 1.00 0.00 N ATOM 0 H ARG A 22 1.250 3.125 -1.473 1.00 0.00 H new ATOM 0 HA ARG A 22 2.017 5.421 -3.195 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.287 5.626 -2.439 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.236 5.407 -0.781 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.130 7.767 -1.201 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.578 7.493 -0.921 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.420 7.599 -3.725 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.895 9.055 -2.872 1.00 0.00 H new ATOM 0 HE ARG A 22 3.225 7.894 -2.702 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.996 7.038 -5.307 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.282 6.872 -6.508 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.851 7.812 -4.298 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.444 7.306 -5.941 1.00 0.00 H new ATOM 304 N ARG A 23 4.053 4.799 -1.788 1.00 0.00 N ATOM 305 CA ARG A 23 5.268 4.591 -1.025 1.00 0.00 C ATOM 306 C ARG A 23 5.407 5.498 0.200 1.00 0.00 C ATOM 307 O ARG A 23 5.214 6.729 0.120 1.00 0.00 O ATOM 308 CB ARG A 23 6.518 4.635 -1.911 1.00 0.00 C ATOM 309 CG ARG A 23 6.754 5.946 -2.635 1.00 0.00 C ATOM 310 CD ARG A 23 7.974 5.843 -3.525 1.00 0.00 C ATOM 311 NE ARG A 23 8.249 7.072 -4.276 1.00 0.00 N ATOM 312 CZ ARG A 23 9.122 7.162 -5.290 1.00 0.00 C ATOM 313 NH1 ARG A 23 9.788 6.082 -5.716 1.00 0.00 N ATOM 314 NH2 ARG A 23 9.307 8.321 -5.897 1.00 0.00 N ATOM 0 H ARG A 23 4.205 4.777 -2.796 1.00 0.00 H new ATOM 0 HA ARG A 23 5.178 3.582 -0.624 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.389 4.419 -1.293 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.447 3.838 -2.651 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.879 6.201 -3.233 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.890 6.749 -1.911 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.842 5.597 -2.913 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.835 5.020 -4.226 1.00 0.00 H new ATOM 0 HE ARG A 23 7.742 7.916 -4.009 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.634 5.178 -5.268 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.450 6.163 -6.488 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.786 9.144 -5.594 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.970 8.392 -6.669 1.00 0.00 H new ATOM 328 N PRO A 24 5.726 4.896 1.352 1.00 0.00 N ATOM 329 CA PRO A 24 5.967 3.451 1.475 1.00 0.00 C ATOM 330 C PRO A 24 4.746 2.632 1.985 1.00 0.00 C ATOM 331 O PRO A 24 4.914 1.493 2.409 1.00 0.00 O ATOM 332 CB PRO A 24 7.063 3.424 2.541 1.00 0.00 C ATOM 333 CG PRO A 24 6.753 4.588 3.442 1.00 0.00 C ATOM 334 CD PRO A 24 5.931 5.576 2.635 1.00 0.00 C ATOM 0 HA PRO A 24 6.204 3.001 0.511 1.00 0.00 H new ATOM 0 HB2 PRO A 24 7.055 2.484 3.093 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.052 3.523 2.094 1.00 0.00 H new ATOM 0 HG2 PRO A 24 6.201 4.257 4.322 1.00 0.00 H new ATOM 0 HG3 PRO A 24 7.672 5.053 3.799 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.983 5.801 3.124 1.00 0.00 H new ATOM 0 HD3 PRO A 24 6.456 6.522 2.507 1.00 0.00 H new ATOM 342 N VAL A 25 3.539 3.176 1.898 1.00 0.00 N ATOM 343 CA VAL A 25 2.370 2.525 2.514 1.00 0.00 C ATOM 344 C VAL A 25 1.338 2.032 1.467 1.00 0.00 C ATOM 345 O VAL A 25 1.143 2.645 0.411 1.00 0.00 O ATOM 346 CB VAL A 25 1.676 3.488 3.548 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.495 2.825 4.258 1.00 0.00 C ATOM 348 CG2 VAL A 25 2.681 3.998 4.575 1.00 0.00 C ATOM 0 H VAL A 25 3.336 4.052 1.417 1.00 0.00 H new ATOM 0 HA VAL A 25 2.744 1.645 3.036 1.00 0.00 H new ATOM 0 HB VAL A 25 1.287 4.331 2.977 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.050 3.530 4.961 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.251 2.527 3.522 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.843 1.945 4.799 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.178 4.661 5.278 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.109 3.154 5.115 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.476 4.544 4.066 1.00 0.00 H new ATOM 358 N CYS A 26 0.713 0.909 1.761 1.00 0.00 N ATOM 359 CA CYS A 26 -0.335 0.360 0.932 1.00 0.00 C ATOM 360 C CYS A 26 -1.698 0.911 1.343 1.00 0.00 C ATOM 361 O CYS A 26 -2.189 0.659 2.464 1.00 0.00 O ATOM 362 CB CYS A 26 -0.361 -1.162 1.025 1.00 0.00 C ATOM 363 SG CYS A 26 1.082 -2.007 0.314 1.00 0.00 S ATOM 0 H CYS A 26 0.922 0.350 2.588 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.125 0.652 -0.097 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.446 -1.444 2.074 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.258 -1.525 0.523 1.00 0.00 H new ATOM 368 N TYR A 27 -2.298 1.647 0.451 1.00 0.00 N ATOM 369 CA TYR A 27 -3.606 2.224 0.659 1.00 0.00 C ATOM 370 C TYR A 27 -4.610 1.424 -0.126 1.00 0.00 C ATOM 371 O TYR A 27 -4.244 0.742 -1.071 1.00 0.00 O ATOM 372 CB TYR A 27 -3.636 3.688 0.190 1.00 0.00 C ATOM 373 CG TYR A 27 -2.792 4.639 1.015 1.00 0.00 C ATOM 374 CD1 TYR A 27 -1.412 4.664 0.905 1.00 0.00 C ATOM 375 CD2 TYR A 27 -3.385 5.524 1.894 1.00 0.00 C ATOM 376 CE1 TYR A 27 -0.655 5.537 1.650 1.00 0.00 C ATOM 377 CE2 TYR A 27 -2.635 6.399 2.642 1.00 0.00 C ATOM 378 CZ TYR A 27 -1.274 6.401 2.516 1.00 0.00 C ATOM 379 OH TYR A 27 -0.534 7.263 3.261 1.00 0.00 O ATOM 0 H TYR A 27 -1.890 1.869 -0.457 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.845 2.201 1.722 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.298 3.730 -0.845 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.668 4.037 0.202 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.922 3.986 0.222 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.460 5.528 1.995 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.421 5.542 1.554 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.118 7.081 3.326 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.128 7.805 3.821 1.00 0.00 H new ATOM 389 N LYS A 28 -5.844 1.484 0.249 1.00 0.00 N ATOM 390 CA LYS A 28 -6.859 0.800 -0.480 1.00 0.00 C ATOM 391 C LYS A 28 -7.945 1.789 -0.756 1.00 0.00 C ATOM 392 O LYS A 28 -8.506 2.374 0.179 1.00 0.00 O ATOM 393 CB LYS A 28 -7.384 -0.405 0.291 1.00 0.00 C ATOM 394 CG LYS A 28 -8.246 -1.325 -0.544 1.00 0.00 C ATOM 395 CD LYS A 28 -8.638 -2.563 0.226 1.00 0.00 C ATOM 396 CE LYS A 28 -9.334 -3.563 -0.674 1.00 0.00 C ATOM 397 NZ LYS A 28 -9.728 -4.775 0.056 1.00 0.00 N ATOM 0 H LYS A 28 -6.176 2.003 1.062 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.457 0.406 -1.414 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.540 -0.970 0.686 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.962 -0.056 1.147 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.143 -0.795 -0.864 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.706 -1.612 -1.447 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.751 -3.019 0.665 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.297 -2.290 1.050 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.218 -3.101 -1.115 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.672 -3.834 -1.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.201 -5.434 -0.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.882 -5.230 0.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.380 -4.520 0.825 1.00 0.00 H new ATOM 411 N ASN A 29 -8.171 2.036 -2.039 1.00 0.00 N ATOM 412 CA ASN A 29 -9.134 3.028 -2.560 1.00 0.00 C ATOM 413 C ASN A 29 -8.608 4.447 -2.357 1.00 0.00 C ATOM 414 O ASN A 29 -8.536 5.233 -3.291 1.00 0.00 O ATOM 415 CB ASN A 29 -10.557 2.877 -1.963 1.00 0.00 C ATOM 416 CG ASN A 29 -11.205 1.531 -2.249 1.00 0.00 C ATOM 417 OD1 ASN A 29 -11.063 0.582 -1.475 1.00 0.00 O ATOM 418 ND2 ASN A 29 -11.916 1.432 -3.342 1.00 0.00 N ATOM 0 H ASN A 29 -7.677 1.540 -2.781 1.00 0.00 H new ATOM 0 HA ASN A 29 -9.230 2.831 -3.628 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.505 3.022 -0.884 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.193 3.668 -2.361 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -12.373 0.550 -3.575 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.014 2.236 -3.961 1.00 0.00 H new