USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 hydrogens (9 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 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 6 GME H2 : A 6 GME N : A 5 GLY C :(H bumps) USER MOD NoAdj-H: A 6 GME H : A 6 GME N : A 5 GLY C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.15 (180deg=-0.15) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -0.0198 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 167:sc= -0.0288 (180deg=-0.216) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 136:sc= 1.21 (180deg=1.01) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.246 K(o=-0.25,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.824 8.554 -0.529 1.00 0.00 N ATOM 2 CA GLY A 1 5.988 9.628 -1.055 1.00 0.00 C ATOM 3 C GLY A 1 5.568 9.410 -2.502 1.00 0.00 C ATOM 4 O GLY A 1 5.213 10.359 -3.200 1.00 0.00 O ATOM 0 H2 GLY A 1 7.076 8.762 0.458 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.096 9.722 -0.435 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.529 10.571 -0.979 1.00 0.00 H new ATOM 8 N ILE A 2 5.604 8.162 -2.948 1.00 0.00 N ATOM 9 CA ILE A 2 5.232 7.801 -4.311 1.00 0.00 C ATOM 10 C ILE A 2 4.413 6.513 -4.282 1.00 0.00 C ATOM 11 O ILE A 2 4.749 5.587 -3.554 1.00 0.00 O ATOM 12 CB ILE A 2 6.494 7.591 -5.194 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.333 8.874 -5.250 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.113 7.149 -6.602 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.645 8.713 -5.989 1.00 0.00 C ATOM 0 H ILE A 2 5.892 7.369 -2.375 1.00 0.00 H new ATOM 0 HA ILE A 2 4.643 8.612 -4.739 1.00 0.00 H new ATOM 0 HB ILE A 2 7.091 6.801 -4.739 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.749 9.658 -5.732 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.538 9.208 -4.233 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.016 7.010 -7.197 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.563 6.209 -6.552 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.487 7.911 -7.066 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.182 9.661 -5.987 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.250 7.952 -5.495 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.449 8.410 -7.017 1.00 0.00 H new ATOM 27 N PRO A 3 3.319 6.428 -5.049 1.00 0.00 N ATOM 28 CA PRO A 3 2.478 5.229 -5.068 1.00 0.00 C ATOM 29 C PRO A 3 3.260 3.984 -5.478 1.00 0.00 C ATOM 30 O PRO A 3 4.141 4.049 -6.332 1.00 0.00 O ATOM 31 CB PRO A 3 1.395 5.550 -6.107 1.00 0.00 C ATOM 32 CG PRO A 3 1.926 6.707 -6.888 1.00 0.00 C ATOM 33 CD PRO A 3 2.805 7.475 -5.943 1.00 0.00 C ATOM 0 HA PRO A 3 2.075 5.004 -4.081 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.205 4.693 -6.754 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.450 5.802 -5.625 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.490 6.366 -7.756 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.114 7.332 -7.261 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.610 7.989 -6.468 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.245 8.234 -5.397 1.00 0.00 H new ATOM 41 N CYS A 4 2.940 2.853 -4.858 1.00 0.00 N ATOM 42 CA CYS A 4 3.637 1.609 -5.168 1.00 0.00 C ATOM 43 C CYS A 4 3.007 0.933 -6.380 1.00 0.00 C ATOM 44 O CYS A 4 3.707 0.507 -7.294 1.00 0.00 O ATOM 45 CB CYS A 4 3.609 0.656 -3.968 1.00 0.00 C ATOM 46 SG CYS A 4 4.428 1.314 -2.481 1.00 0.00 S ATOM 0 H CYS A 4 2.213 2.771 -4.147 1.00 0.00 H new ATOM 0 HA CYS A 4 4.675 1.852 -5.396 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.572 0.423 -3.726 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.089 -0.281 -4.250 1.00 0.00 H new ATOM 51 N GLY A 5 1.685 0.846 -6.393 1.00 0.00 N ATOM 52 CA GLY A 5 1.009 0.237 -7.515 1.00 0.00 C ATOM 53 C GLY A 5 -0.249 -0.477 -7.096 1.00 0.00 C ATOM 54 O GLY A 5 -1.298 -0.326 -7.717 1.00 0.00 O ATOM 0 H GLY A 5 1.073 1.185 -5.650 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.763 1.004 -8.250 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.681 -0.469 -8.003 1.00 0.00 H new HETATM 58 C GME A 6 -2.020 -1.230 -4.461 1.00 0.00 C HETATM 59 N GME A 6 -0.146 -1.256 -6.037 1.00 0.00 N HETATM 60 O GME A 6 -1.452 -0.366 -3.785 1.00 0.00 O HETATM 61 CA GME A 6 -1.291 -1.999 -5.538 1.00 0.00 C HETATM 62 CB GME A 6 -0.885 -3.370 -4.996 1.00 0.00 C HETATM 63 CD GME A 6 0.391 -4.699 -3.271 1.00 0.00 C HETATM 64 CG GME A 6 -0.014 -3.318 -3.749 1.00 0.00 C HETATM 65 CX GME A 6 -1.349 -5.594 -1.982 1.00 0.00 C HETATM 66 OE1 GME A 6 1.055 -5.421 -4.041 1.00 0.00 O HETATM 67 OE2 GME A 6 0.002 -5.109 -1.952 1.00 0.00 O HETATM 0 HA GME A 6 -1.960 -2.144 -6.386 1.00 0.00 H new HETATM 0 H3X GME A 6 -2.013 -4.801 -2.327 1.00 0.00 H new HETATM 0 H2X GME A 6 -1.415 -6.444 -2.661 1.00 0.00 H new HETATM 0 H2G GME A 6 0.881 -2.732 -3.958 1.00 0.00 H new HETATM 0 H2B GME A 6 -1.786 -3.940 -4.772 1.00 0.00 H new HETATM 0 H1X GME A 6 -1.646 -5.906 -0.981 1.00 0.00 H new HETATM 0 H1G GME A 6 -0.553 -2.804 -2.953 1.00 0.00 H new HETATM 0 H1B GME A 6 -0.350 -3.912 -5.776 1.00 0.00 H new ATOM 77 N SER A 7 -3.278 -1.568 -4.301 1.00 0.00 N ATOM 78 CA SER A 7 -4.116 -0.955 -3.300 1.00 0.00 C ATOM 79 C SER A 7 -4.163 -1.847 -2.070 1.00 0.00 C ATOM 80 O SER A 7 -3.770 -3.012 -2.123 1.00 0.00 O ATOM 81 CB SER A 7 -5.523 -0.741 -3.851 1.00 0.00 C ATOM 82 OG SER A 7 -5.547 -0.917 -5.259 1.00 0.00 O ATOM 0 H SER A 7 -3.749 -2.277 -4.863 1.00 0.00 H new ATOM 0 HA SER A 7 -3.702 0.015 -3.026 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.213 -1.442 -3.381 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.868 0.262 -3.600 1.00 0.00 H new ATOM 0 HG SER A 7 -6.458 -0.777 -5.591 1.00 0.00 H new ATOM 88 N CYS A 8 -4.652 -1.307 -0.979 1.00 0.00 N ATOM 89 CA CYS A 8 -4.765 -2.056 0.258 1.00 0.00 C ATOM 90 C CYS A 8 -6.170 -1.886 0.816 1.00 0.00 C ATOM 91 O CYS A 8 -6.373 -1.708 2.017 1.00 0.00 O ATOM 92 CB CYS A 8 -3.698 -1.598 1.260 1.00 0.00 C ATOM 93 SG CYS A 8 -3.650 0.205 1.533 1.00 0.00 S ATOM 0 H CYS A 8 -4.982 -0.344 -0.919 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.594 -3.115 0.067 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.876 -2.094 2.214 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.720 -1.927 0.908 1.00 0.00 H new ATOM 98 N VAL A 9 -7.143 -1.931 -0.091 1.00 0.00 N ATOM 99 CA VAL A 9 -8.544 -1.774 0.266 1.00 0.00 C ATOM 100 C VAL A 9 -9.014 -2.935 1.130 1.00 0.00 C ATOM 101 O VAL A 9 -9.691 -2.736 2.140 1.00 0.00 O ATOM 102 CB VAL A 9 -9.446 -1.674 -0.985 1.00 0.00 C ATOM 103 CG1 VAL A 9 -10.872 -1.314 -0.596 1.00 0.00 C ATOM 104 CG2 VAL A 9 -8.888 -0.661 -1.973 1.00 0.00 C ATOM 0 H VAL A 9 -6.980 -2.077 -1.087 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.626 -0.844 0.828 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.461 -2.650 -1.469 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.488 -1.249 -1.493 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.273 -2.082 0.066 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.877 -0.353 -0.082 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.539 -0.607 -2.846 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.835 0.319 -1.499 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.889 -0.968 -2.284 1.00 0.00 H new ATOM 114 N TRP A 10 -8.643 -4.135 0.727 1.00 0.00 N ATOM 115 CA TRP A 10 -9.015 -5.337 1.461 1.00 0.00 C ATOM 116 C TRP A 10 -7.793 -5.956 2.130 1.00 0.00 C ATOM 117 O TRP A 10 -7.761 -6.135 3.344 1.00 0.00 O ATOM 118 CB TRP A 10 -9.667 -6.368 0.531 1.00 0.00 C ATOM 119 CG TRP A 10 -11.008 -5.954 -0.005 1.00 0.00 C ATOM 120 CD1 TRP A 10 -11.285 -4.869 -0.788 1.00 0.00 C ATOM 121 CD2 TRP A 10 -12.256 -6.622 0.209 1.00 0.00 C ATOM 122 NE1 TRP A 10 -12.627 -4.825 -1.074 1.00 0.00 N ATOM 123 CE2 TRP A 10 -13.246 -5.890 -0.474 1.00 0.00 C ATOM 124 CE3 TRP A 10 -12.634 -7.772 0.910 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -14.586 -6.269 -0.475 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -13.964 -8.147 0.908 1.00 0.00 C ATOM 127 CH2 TRP A 10 -14.926 -7.398 0.220 1.00 0.00 C ATOM 0 H TRP A 10 -8.082 -4.307 -0.107 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.735 -5.049 2.226 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.997 -6.560 -0.307 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.779 -7.308 1.071 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.555 -4.151 -1.132 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.089 -4.114 -1.642 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -11.899 -8.357 1.443 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -15.330 -5.693 -1.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.266 -9.033 1.446 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -15.957 -7.718 0.238 1.00 0.00 H new ATOM 138 N ILE A 11 -6.791 -6.283 1.324 1.00 0.00 N ATOM 139 CA ILE A 11 -5.569 -6.889 1.834 1.00 0.00 C ATOM 140 C ILE A 11 -4.439 -5.865 1.904 1.00 0.00 C ATOM 141 O ILE A 11 -4.098 -5.235 0.902 1.00 0.00 O ATOM 142 CB ILE A 11 -5.127 -8.080 0.951 1.00 0.00 C ATOM 143 CG1 ILE A 11 -6.241 -9.134 0.871 1.00 0.00 C ATOM 144 CG2 ILE A 11 -3.840 -8.702 1.480 1.00 0.00 C ATOM 145 CD1 ILE A 11 -6.641 -9.708 2.215 1.00 0.00 C ATOM 0 H ILE A 11 -6.801 -6.139 0.314 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.783 -7.253 2.839 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.934 -7.703 -0.053 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.118 -8.687 0.402 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.913 -9.947 0.223 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.550 -9.537 0.842 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.048 -7.954 1.480 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.000 -9.061 2.497 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.432 -10.445 2.075 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.778 -10.186 2.678 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -7.001 -8.907 2.860 1.00 0.00 H new ATOM 157 N PRO A 12 -3.846 -5.688 3.093 1.00 0.00 N ATOM 158 CA PRO A 12 -2.746 -4.747 3.297 1.00 0.00 C ATOM 159 C PRO A 12 -1.434 -5.261 2.705 1.00 0.00 C ATOM 160 O PRO A 12 -1.179 -6.467 2.686 1.00 0.00 O ATOM 161 CB PRO A 12 -2.646 -4.645 4.819 1.00 0.00 C ATOM 162 CG PRO A 12 -3.153 -5.954 5.319 1.00 0.00 C ATOM 163 CD PRO A 12 -4.203 -6.400 4.336 1.00 0.00 C ATOM 0 HA PRO A 12 -2.925 -3.791 2.806 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.618 -4.470 5.138 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.243 -3.817 5.201 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.347 -6.684 5.385 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.574 -5.852 6.319 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.187 -7.481 4.197 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.205 -6.137 4.674 1.00 0.00 H new ATOM 171 N CYS A 13 -0.601 -4.348 2.230 1.00 0.00 N ATOM 172 CA CYS A 13 0.682 -4.716 1.640 1.00 0.00 C ATOM 173 C CYS A 13 1.759 -4.819 2.706 1.00 0.00 C ATOM 174 O CYS A 13 2.824 -4.206 2.611 1.00 0.00 O ATOM 175 CB CYS A 13 1.079 -3.696 0.574 1.00 0.00 C ATOM 176 SG CYS A 13 0.723 -1.971 1.047 1.00 0.00 S ATOM 0 H CYS A 13 -0.788 -3.345 2.240 1.00 0.00 H new ATOM 0 HA CYS A 13 0.579 -5.694 1.171 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.145 -3.795 0.367 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.552 -3.926 -0.352 1.00 0.00 H new ATOM 181 N ILE A 14 1.467 -5.615 3.713 1.00 0.00 N ATOM 182 CA ILE A 14 2.390 -5.832 4.815 1.00 0.00 C ATOM 183 C ILE A 14 2.960 -7.238 4.755 1.00 0.00 C ATOM 184 O ILE A 14 4.178 -7.435 4.772 1.00 0.00 O ATOM 185 CB ILE A 14 1.701 -5.613 6.185 1.00 0.00 C ATOM 186 CG1 ILE A 14 1.088 -4.209 6.263 1.00 0.00 C ATOM 187 CG2 ILE A 14 2.690 -5.828 7.325 1.00 0.00 C ATOM 188 CD1 ILE A 14 2.091 -3.087 6.093 1.00 0.00 C ATOM 0 H ILE A 14 0.589 -6.129 3.794 1.00 0.00 H new ATOM 0 HA ILE A 14 3.196 -5.105 4.716 1.00 0.00 H new ATOM 0 HB ILE A 14 0.899 -6.344 6.284 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.321 -4.116 5.494 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.590 -4.094 7.226 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.186 -5.669 8.278 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.077 -6.846 7.284 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.515 -5.122 7.229 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.578 -2.127 6.161 1.00 0.00 H new ATOM 0 HD12 ILE A 14 2.846 -3.152 6.877 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.572 -3.173 5.119 1.00 0.00 H new ATOM 200 N SER A 15 2.064 -8.207 4.665 1.00 0.00 N ATOM 201 CA SER A 15 2.428 -9.623 4.597 1.00 0.00 C ATOM 202 C SER A 15 3.067 -9.993 3.254 1.00 0.00 C ATOM 203 O SER A 15 3.057 -11.153 2.848 1.00 0.00 O ATOM 204 CB SER A 15 1.178 -10.470 4.831 1.00 0.00 C ATOM 205 OG SER A 15 0.436 -9.976 5.935 1.00 0.00 O ATOM 0 H SER A 15 1.058 -8.039 4.637 1.00 0.00 H new ATOM 0 HA SER A 15 3.171 -9.819 5.370 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.556 -10.463 3.936 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.464 -11.506 5.013 1.00 0.00 H new ATOM 0 HG SER A 15 -0.361 -10.530 6.068 1.00 0.00 H new ATOM 211 N SER A 16 3.629 -9.004 2.584 1.00 0.00 N ATOM 212 CA SER A 16 4.282 -9.208 1.307 1.00 0.00 C ATOM 213 C SER A 16 5.721 -8.705 1.367 1.00 0.00 C ATOM 214 O SER A 16 6.523 -8.982 0.478 1.00 0.00 O ATOM 215 CB SER A 16 3.500 -8.492 0.206 1.00 0.00 C ATOM 216 OG SER A 16 3.081 -7.204 0.634 1.00 0.00 O ATOM 0 H SER A 16 3.645 -8.038 2.911 1.00 0.00 H new ATOM 0 HA SER A 16 4.304 -10.274 1.079 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.122 -8.399 -0.685 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.630 -9.087 -0.073 1.00 0.00 H new ATOM 0 HG SER A 16 2.584 -6.765 -0.088 1.00 0.00 H new ATOM 222 N ALA A 17 6.030 -7.965 2.441 1.00 0.00 N ATOM 223 CA ALA A 17 7.363 -7.407 2.669 1.00 0.00 C ATOM 224 C ALA A 17 7.830 -6.544 1.502 1.00 0.00 C ATOM 225 O ALA A 17 8.999 -6.560 1.123 1.00 0.00 O ATOM 226 CB ALA A 17 8.370 -8.513 2.968 1.00 0.00 C ATOM 0 H ALA A 17 5.359 -7.738 3.175 1.00 0.00 H new ATOM 0 HA ALA A 17 7.296 -6.757 3.541 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.354 -8.074 3.134 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.060 -9.056 3.861 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.417 -9.200 2.123 1.00 0.00 H new ATOM 232 N ILE A 18 6.906 -5.773 0.958 1.00 0.00 N ATOM 233 CA ILE A 18 7.209 -4.876 -0.152 1.00 0.00 C ATOM 234 C ILE A 18 7.796 -3.573 0.382 1.00 0.00 C ATOM 235 O ILE A 18 8.634 -2.935 -0.254 1.00 0.00 O ATOM 236 CB ILE A 18 5.952 -4.570 -1.000 1.00 0.00 C ATOM 237 CG1 ILE A 18 5.340 -5.870 -1.530 1.00 0.00 C ATOM 238 CG2 ILE A 18 6.295 -3.637 -2.156 1.00 0.00 C ATOM 239 CD1 ILE A 18 4.073 -5.663 -2.332 1.00 0.00 C ATOM 0 H ILE A 18 5.934 -5.747 1.266 1.00 0.00 H new ATOM 0 HA ILE A 18 7.935 -5.375 -0.794 1.00 0.00 H new ATOM 0 HB ILE A 18 5.221 -4.072 -0.363 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.075 -6.380 -2.153 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.124 -6.529 -0.689 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.397 -3.435 -2.739 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.691 -2.701 -1.763 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.043 -4.108 -2.794 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.697 -6.627 -2.674 1.00 0.00 H new ATOM 0 HD12 ILE A 18 3.321 -5.182 -1.707 1.00 0.00 H new ATOM 0 HD13 ILE A 18 4.287 -5.030 -3.194 1.00 0.00 H new ATOM 251 N GLY A 19 7.347 -3.191 1.568 1.00 0.00 N ATOM 252 CA GLY A 19 7.824 -1.975 2.186 1.00 0.00 C ATOM 253 C GLY A 19 6.987 -0.775 1.803 1.00 0.00 C ATOM 254 O GLY A 19 7.508 0.326 1.618 1.00 0.00 O ATOM 0 H GLY A 19 6.657 -3.706 2.115 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.814 -2.092 3.270 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.860 -1.802 1.893 1.00 0.00 H new ATOM 258 N CYS A 20 5.684 -0.981 1.702 1.00 0.00 N ATOM 259 CA CYS A 20 4.772 0.091 1.364 1.00 0.00 C ATOM 260 C CYS A 20 3.826 0.351 2.518 1.00 0.00 C ATOM 261 O CYS A 20 3.509 -0.547 3.298 1.00 0.00 O ATOM 262 CB CYS A 20 3.970 -0.223 0.103 1.00 0.00 C ATOM 263 SG CYS A 20 4.969 -0.334 -1.420 1.00 0.00 S ATOM 0 H CYS A 20 5.236 -1.885 1.851 1.00 0.00 H new ATOM 0 HA CYS A 20 5.369 0.982 1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.444 -1.167 0.247 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.211 0.547 -0.031 1.00 0.00 H new ATOM 268 N SER A 21 3.386 1.582 2.616 1.00 0.00 N ATOM 269 CA SER A 21 2.474 1.992 3.666 1.00 0.00 C ATOM 270 C SER A 21 1.061 2.121 3.117 1.00 0.00 C ATOM 271 O SER A 21 0.856 2.680 2.036 1.00 0.00 O ATOM 272 CB SER A 21 2.937 3.320 4.262 1.00 0.00 C ATOM 273 OG SER A 21 4.300 3.252 4.647 1.00 0.00 O ATOM 0 H SER A 21 3.647 2.330 1.973 1.00 0.00 H new ATOM 0 HA SER A 21 2.470 1.235 4.450 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.800 4.118 3.533 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.322 3.569 5.127 1.00 0.00 H new ATOM 0 HG SER A 21 4.577 4.113 5.024 1.00 0.00 H new ATOM 279 N CYS A 22 0.092 1.606 3.859 1.00 0.00 N ATOM 280 CA CYS A 22 -1.298 1.676 3.443 1.00 0.00 C ATOM 281 C CYS A 22 -1.863 3.053 3.776 1.00 0.00 C ATOM 282 O CYS A 22 -1.907 3.453 4.940 1.00 0.00 O ATOM 283 CB CYS A 22 -2.114 0.574 4.129 1.00 0.00 C ATOM 284 SG CYS A 22 -3.836 0.427 3.543 1.00 0.00 S ATOM 0 H CYS A 22 0.244 1.136 4.751 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.359 1.522 2.366 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.610 -0.381 3.978 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.124 0.763 5.203 1.00 0.00 H new ATOM 289 N LYS A 23 -2.283 3.775 2.752 1.00 0.00 N ATOM 290 CA LYS A 23 -2.837 5.107 2.924 1.00 0.00 C ATOM 291 C LYS A 23 -3.926 5.328 1.891 1.00 0.00 C ATOM 292 O LYS A 23 -3.714 5.074 0.715 1.00 0.00 O ATOM 293 CB LYS A 23 -1.737 6.162 2.769 1.00 0.00 C ATOM 294 CG LYS A 23 -2.216 7.588 2.986 1.00 0.00 C ATOM 295 CD LYS A 23 -1.093 8.589 2.766 1.00 0.00 C ATOM 296 CE LYS A 23 -1.566 10.016 2.994 1.00 0.00 C ATOM 297 NZ LYS A 23 -2.030 10.232 4.392 1.00 0.00 N ATOM 0 H LYS A 23 -2.250 3.457 1.783 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.261 5.199 3.924 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.938 5.946 3.478 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.308 6.081 1.770 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.038 7.805 2.304 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.606 7.693 3.999 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.268 8.366 3.442 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.709 8.490 1.751 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.754 10.707 2.771 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.378 10.244 2.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.134 11.251 4.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.947 9.761 4.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.333 9.835 5.054 1.00 0.00 H new ATOM 311 N SER A 24 -5.095 5.770 2.341 1.00 0.00 N ATOM 312 CA SER A 24 -6.235 5.995 1.450 1.00 0.00 C ATOM 313 C SER A 24 -6.573 4.707 0.708 1.00 0.00 C ATOM 314 O SER A 24 -6.964 4.706 -0.460 1.00 0.00 O ATOM 315 CB SER A 24 -5.942 7.140 0.477 1.00 0.00 C ATOM 316 OG SER A 24 -5.598 8.328 1.179 1.00 0.00 O ATOM 0 H SER A 24 -5.282 5.981 3.321 1.00 0.00 H new ATOM 0 HA SER A 24 -7.101 6.285 2.045 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.126 6.857 -0.188 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.815 7.323 -0.149 1.00 0.00 H new ATOM 0 HG SER A 24 -5.413 9.045 0.537 1.00 0.00 H new ATOM 322 N LYS A 25 -6.408 3.618 1.440 1.00 0.00 N ATOM 323 CA LYS A 25 -6.662 2.259 0.964 1.00 0.00 C ATOM 324 C LYS A 25 -5.812 1.895 -0.262 1.00 0.00 C ATOM 325 O LYS A 25 -6.166 0.998 -1.029 1.00 0.00 O ATOM 326 CB LYS A 25 -8.155 2.039 0.681 1.00 0.00 C ATOM 327 CG LYS A 25 -9.063 2.355 1.870 1.00 0.00 C ATOM 328 CD LYS A 25 -8.523 1.791 3.184 1.00 0.00 C ATOM 329 CE LYS A 25 -8.520 0.270 3.211 1.00 0.00 C ATOM 330 NZ LYS A 25 -9.895 -0.297 3.272 1.00 0.00 N ATOM 0 H LYS A 25 -6.086 3.650 2.407 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.362 1.587 1.768 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.450 2.660 -0.164 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.310 1.002 0.384 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.175 3.435 1.961 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.056 1.946 1.684 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.508 2.155 3.341 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.127 2.164 4.011 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.014 -0.106 2.322 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.949 -0.075 4.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.972 -1.093 2.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.090 -0.631 4.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.585 0.437 3.014 1.00 0.00 H new ATOM 344 N VAL A 26 -4.663 2.548 -0.404 1.00 0.00 N ATOM 345 CA VAL A 26 -3.726 2.264 -1.488 1.00 0.00 C ATOM 346 C VAL A 26 -2.310 2.273 -0.921 1.00 0.00 C ATOM 347 O VAL A 26 -2.045 2.941 0.078 1.00 0.00 O ATOM 348 CB VAL A 26 -3.831 3.255 -2.677 1.00 0.00 C ATOM 349 CG1 VAL A 26 -5.164 3.101 -3.394 1.00 0.00 C ATOM 350 CG2 VAL A 26 -3.640 4.694 -2.224 1.00 0.00 C ATOM 0 H VAL A 26 -4.355 3.288 0.227 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.982 1.285 -1.893 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.029 3.013 -3.374 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.214 3.806 -4.224 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.256 2.084 -3.776 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.977 3.302 -2.697 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.720 5.360 -3.083 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.407 4.950 -1.494 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.655 4.805 -1.770 1.00 0.00 H new ATOM 360 N CYS A 27 -1.410 1.501 -1.509 1.00 0.00 N ATOM 361 CA CYS A 27 -0.053 1.425 -0.988 1.00 0.00 C ATOM 362 C CYS A 27 0.858 2.482 -1.586 1.00 0.00 C ATOM 363 O CYS A 27 0.863 2.723 -2.799 1.00 0.00 O ATOM 364 CB CYS A 27 0.537 0.043 -1.213 1.00 0.00 C ATOM 365 SG CYS A 27 -0.445 -1.297 -0.467 1.00 0.00 S ATOM 0 H CYS A 27 -1.589 0.927 -2.333 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.120 1.617 0.083 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.625 -0.135 -2.285 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.546 0.016 -0.801 1.00 0.00 H new ATOM 370 N TYR A 28 1.631 3.101 -0.710 1.00 0.00 N ATOM 371 CA TYR A 28 2.573 4.148 -1.083 1.00 0.00 C ATOM 372 C TYR A 28 3.940 3.913 -0.475 1.00 0.00 C ATOM 373 O TYR A 28 4.073 3.253 0.554 1.00 0.00 O ATOM 374 CB TYR A 28 2.074 5.516 -0.636 1.00 0.00 C ATOM 375 CG TYR A 28 1.267 6.243 -1.671 1.00 0.00 C ATOM 376 CD1 TYR A 28 0.140 5.674 -2.238 1.00 0.00 C ATOM 377 CD2 TYR A 28 1.652 7.502 -2.095 1.00 0.00 C ATOM 378 CE1 TYR A 28 -0.583 6.342 -3.200 1.00 0.00 C ATOM 379 CE2 TYR A 28 0.937 8.181 -3.052 1.00 0.00 C ATOM 380 CZ TYR A 28 -0.182 7.597 -3.607 1.00 0.00 C ATOM 381 OH TYR A 28 -0.900 8.268 -4.569 1.00 0.00 O ATOM 0 H TYR A 28 1.624 2.891 0.288 1.00 0.00 H new ATOM 0 HA TYR A 28 2.655 4.120 -2.170 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.468 5.394 0.262 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.931 6.131 -0.361 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.177 4.691 -1.921 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.531 7.960 -1.666 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.460 5.885 -3.634 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.249 9.166 -3.367 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.484 9.139 -4.740 1.00 0.00 H new ATOM 391 N ARG A 29 4.950 4.465 -1.122 1.00 0.00 N ATOM 392 CA ARG A 29 6.318 4.337 -0.664 1.00 0.00 C ATOM 393 C ARG A 29 7.127 5.540 -1.077 1.00 0.00 C ATOM 394 O ARG A 29 7.038 6.009 -2.201 1.00 0.00 O ATOM 395 CB ARG A 29 6.939 3.091 -1.238 1.00 0.00 C ATOM 396 CG ARG A 29 8.323 2.766 -0.698 1.00 0.00 C ATOM 397 CD ARG A 29 8.875 1.496 -1.327 1.00 0.00 C ATOM 398 NE ARG A 29 10.314 1.334 -1.093 1.00 0.00 N ATOM 399 CZ ARG A 29 10.869 1.075 0.095 1.00 0.00 C ATOM 400 NH1 ARG A 29 10.109 0.879 1.167 1.00 0.00 N ATOM 401 NH2 ARG A 29 12.192 0.989 0.204 1.00 0.00 N ATOM 0 H ARG A 29 4.844 5.012 -1.976 1.00 0.00 H new ATOM 0 HA ARG A 29 6.313 4.271 0.424 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.279 2.247 -1.039 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.002 3.198 -2.321 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.999 3.597 -0.898 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.275 2.648 0.385 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.345 0.634 -0.922 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.684 1.513 -2.400 1.00 0.00 H new ATOM 0 HE ARG A 29 10.937 1.426 -1.896 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.093 0.926 1.087 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.541 0.682 2.070 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.781 1.121 -0.618 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.617 0.791 1.110 1.00 0.00 H new ATOM 415 N ASN A 30 7.913 6.006 -0.142 1.00 0.00 N ATOM 416 CA ASN A 30 8.787 7.173 -0.331 1.00 0.00 C ATOM 417 C ASN A 30 8.045 8.331 -0.991 1.00 0.00 C ATOM 418 O ASN A 30 8.568 9.000 -1.881 1.00 0.00 O ATOM 419 CB ASN A 30 10.034 6.806 -1.147 1.00 0.00 C ATOM 420 CG ASN A 30 11.041 5.997 -0.353 1.00 0.00 C ATOM 421 OD1 ASN A 30 10.747 4.898 0.120 1.00 0.00 O ATOM 422 ND2 ASN A 30 12.243 6.533 -0.201 1.00 0.00 N ATOM 0 H ASN A 30 7.977 5.593 0.789 1.00 0.00 H new ATOM 0 HA ASN A 30 9.105 7.498 0.660 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.732 6.238 -2.027 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.510 7.719 -1.505 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.962 6.033 0.322 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.450 7.445 -0.607 1.00 0.00 H new TER 429 ASN A 30