USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=5 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 H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.516 (180deg=-0.516) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00177 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 102:sc= 1.21 USER MOD Single : A 20 SER OG : rot 100:sc= 0.902 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 K(o=0,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.267 4.573 -1.143 1.00 0.00 N ATOM 2 CA GLY A 1 -6.830 5.810 -0.547 1.00 0.00 C ATOM 3 C GLY A 1 -6.703 5.716 0.961 1.00 0.00 C ATOM 4 O GLY A 1 -6.208 6.637 1.603 1.00 0.00 O ATOM 0 H2 GLY A 1 -7.338 4.690 -2.174 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.867 6.094 -0.972 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.536 6.601 -0.800 1.00 0.00 H new ATOM 8 N LEU A 2 -7.161 4.624 1.534 1.00 0.00 N ATOM 9 CA LEU A 2 -7.052 4.422 2.976 1.00 0.00 C ATOM 10 C LEU A 2 -6.014 3.348 3.252 1.00 0.00 C ATOM 11 O LEU A 2 -5.889 2.415 2.474 1.00 0.00 O ATOM 12 CB LEU A 2 -8.403 4.020 3.622 1.00 0.00 C ATOM 13 CG LEU A 2 -9.535 5.059 3.658 1.00 0.00 C ATOM 14 CD1 LEU A 2 -9.084 6.364 4.295 1.00 0.00 C ATOM 15 CD2 LEU A 2 -10.125 5.284 2.285 1.00 0.00 C ATOM 0 H LEU A 2 -7.612 3.860 1.031 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.751 5.370 3.422 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.775 3.142 3.094 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.202 3.713 4.648 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.325 4.652 4.289 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.913 7.072 4.301 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.760 6.176 5.319 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.255 6.781 3.723 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.922 6.024 2.349 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.349 5.644 1.610 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.530 4.346 1.905 1.00 0.00 H new ATOM 27 N PRO A 3 -5.283 3.414 4.372 1.00 0.00 N ATOM 28 CA PRO A 3 -4.208 2.455 4.687 1.00 0.00 C ATOM 29 C PRO A 3 -4.759 1.116 5.219 1.00 0.00 C ATOM 30 O PRO A 3 -4.144 0.480 6.067 1.00 0.00 O ATOM 31 CB PRO A 3 -3.402 3.175 5.794 1.00 0.00 C ATOM 32 CG PRO A 3 -4.037 4.523 5.961 1.00 0.00 C ATOM 33 CD PRO A 3 -5.433 4.397 5.453 1.00 0.00 C ATOM 0 HA PRO A 3 -3.620 2.197 3.806 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.432 2.612 6.727 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.353 3.270 5.513 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -4.031 4.828 7.007 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -3.488 5.282 5.404 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.118 4.050 6.227 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -5.821 5.348 5.088 1.00 0.00 H new ATOM 41 N ILE A 4 -5.861 0.664 4.628 1.00 0.00 N ATOM 42 CA ILE A 4 -6.589 -0.553 5.036 1.00 0.00 C ATOM 43 C ILE A 4 -5.689 -1.798 4.940 1.00 0.00 C ATOM 44 O ILE A 4 -5.844 -2.752 5.691 1.00 0.00 O ATOM 45 CB ILE A 4 -7.848 -0.776 4.132 1.00 0.00 C ATOM 46 CG1 ILE A 4 -8.730 0.483 4.074 1.00 0.00 C ATOM 47 CG2 ILE A 4 -8.674 -1.968 4.607 1.00 0.00 C ATOM 48 CD1 ILE A 4 -9.290 0.930 5.413 1.00 0.00 C ATOM 0 H ILE A 4 -6.290 1.138 3.833 1.00 0.00 H new ATOM 0 HA ILE A 4 -6.899 -0.410 6.071 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.481 -0.988 3.128 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -8.146 1.300 3.649 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -9.560 0.297 3.393 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.540 -2.093 3.957 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -8.063 -2.870 4.575 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.010 -1.794 5.629 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -9.898 1.824 5.273 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.905 0.135 5.834 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.469 1.153 6.095 1.00 0.00 H new ATOM 60 N CYS A 5 -4.754 -1.766 4.013 1.00 0.00 N ATOM 61 CA CYS A 5 -3.852 -2.886 3.798 1.00 0.00 C ATOM 62 C CYS A 5 -2.845 -2.986 4.945 1.00 0.00 C ATOM 63 O CYS A 5 -2.403 -4.080 5.310 1.00 0.00 O ATOM 64 CB CYS A 5 -3.142 -2.696 2.467 1.00 0.00 C ATOM 65 SG CYS A 5 -4.302 -2.337 1.113 1.00 0.00 S ATOM 0 H CYS A 5 -4.596 -0.973 3.391 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.418 -3.817 3.773 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.424 -1.880 2.554 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.575 -3.596 2.228 1.00 0.00 H new ATOM 70 N GLY A 6 -2.500 -1.830 5.514 1.00 0.00 N ATOM 71 CA GLY A 6 -1.579 -1.764 6.635 1.00 0.00 C ATOM 72 C GLY A 6 -0.135 -1.998 6.244 1.00 0.00 C ATOM 73 O GLY A 6 0.760 -1.961 7.090 1.00 0.00 O ATOM 0 H GLY A 6 -2.852 -0.922 5.209 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.665 -0.786 7.109 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.871 -2.505 7.379 1.00 0.00 H new ATOM 77 N GLU A 7 0.098 -2.193 4.971 1.00 0.00 N ATOM 78 CA GLU A 7 1.408 -2.509 4.477 1.00 0.00 C ATOM 79 C GLU A 7 2.161 -1.263 4.144 1.00 0.00 C ATOM 80 O GLU A 7 1.570 -0.190 3.925 1.00 0.00 O ATOM 81 CB GLU A 7 1.329 -3.346 3.214 1.00 0.00 C ATOM 82 CG GLU A 7 0.573 -4.628 3.334 1.00 0.00 C ATOM 83 CD GLU A 7 0.607 -5.399 2.050 1.00 0.00 C ATOM 84 OE1 GLU A 7 -0.197 -5.119 1.148 1.00 0.00 O ATOM 85 OE2 GLU A 7 1.416 -6.314 1.928 1.00 0.00 O ATOM 0 H GLU A 7 -0.620 -2.136 4.248 1.00 0.00 H new ATOM 0 HA GLU A 7 1.918 -3.065 5.264 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.868 -2.745 2.430 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.343 -3.573 2.886 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.000 -5.231 4.135 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.461 -4.419 3.609 1.00 0.00 H new ATOM 92 N THR A 8 3.432 -1.404 4.094 1.00 0.00 N ATOM 93 CA THR A 8 4.298 -0.379 3.672 1.00 0.00 C ATOM 94 C THR A 8 5.020 -0.862 2.443 1.00 0.00 C ATOM 95 O THR A 8 5.535 -1.982 2.416 1.00 0.00 O ATOM 96 CB THR A 8 5.275 0.005 4.782 1.00 0.00 C ATOM 97 OG1 THR A 8 5.642 -1.172 5.533 1.00 0.00 O ATOM 98 CG2 THR A 8 4.663 1.040 5.701 1.00 0.00 C ATOM 0 H THR A 8 3.911 -2.266 4.355 1.00 0.00 H new ATOM 0 HA THR A 8 3.730 0.521 3.435 1.00 0.00 H new ATOM 0 HB THR A 8 6.167 0.437 4.329 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.270 -0.924 6.243 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.376 1.299 6.484 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.413 1.933 5.128 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.758 0.635 6.154 1.00 0.00 H new ATOM 106 N CYS A 9 5.041 -0.071 1.427 1.00 0.00 N ATOM 107 CA CYS A 9 5.609 -0.514 0.202 1.00 0.00 C ATOM 108 C CYS A 9 6.893 0.209 -0.144 1.00 0.00 C ATOM 109 O CYS A 9 6.921 1.140 -0.937 1.00 0.00 O ATOM 110 CB CYS A 9 4.591 -0.520 -0.951 1.00 0.00 C ATOM 111 SG CYS A 9 3.795 1.083 -1.298 1.00 0.00 S ATOM 0 H CYS A 9 4.674 0.881 1.419 1.00 0.00 H new ATOM 0 HA CYS A 9 5.892 -1.555 0.356 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.094 -0.860 -1.856 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.815 -1.251 -0.724 1.00 0.00 H new ATOM 116 N LEU A 10 7.952 -0.191 0.515 1.00 0.00 N ATOM 117 CA LEU A 10 9.272 0.316 0.211 1.00 0.00 C ATOM 118 C LEU A 10 9.769 -0.373 -1.041 1.00 0.00 C ATOM 119 O LEU A 10 10.519 0.192 -1.828 1.00 0.00 O ATOM 120 CB LEU A 10 10.239 0.049 1.360 1.00 0.00 C ATOM 121 CG LEU A 10 9.866 0.638 2.719 1.00 0.00 C ATOM 122 CD1 LEU A 10 10.939 0.311 3.732 1.00 0.00 C ATOM 123 CD2 LEU A 10 9.660 2.142 2.623 1.00 0.00 C ATOM 0 H LEU A 10 7.927 -0.873 1.273 1.00 0.00 H new ATOM 0 HA LEU A 10 9.217 1.394 0.062 1.00 0.00 H new ATOM 0 HB2 LEU A 10 10.343 -1.030 1.474 1.00 0.00 H new ATOM 0 HB3 LEU A 10 11.218 0.436 1.078 1.00 0.00 H new ATOM 0 HG LEU A 10 8.925 0.194 3.044 1.00 0.00 H new ATOM 0 HD11 LEU A 10 10.667 0.734 4.699 1.00 0.00 H new ATOM 0 HD12 LEU A 10 11.036 -0.771 3.823 1.00 0.00 H new ATOM 0 HD13 LEU A 10 11.889 0.734 3.405 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.395 2.536 3.604 1.00 0.00 H new ATOM 0 HD22 LEU A 10 10.580 2.614 2.278 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.857 2.355 1.918 1.00 0.00 H new ATOM 135 N LEU A 11 9.314 -1.606 -1.223 1.00 0.00 N ATOM 136 CA LEU A 11 9.664 -2.406 -2.386 1.00 0.00 C ATOM 137 C LEU A 11 8.911 -1.922 -3.629 1.00 0.00 C ATOM 138 O LEU A 11 9.278 -2.239 -4.761 1.00 0.00 O ATOM 139 CB LEU A 11 9.349 -3.877 -2.122 1.00 0.00 C ATOM 140 CG LEU A 11 10.079 -4.527 -0.945 1.00 0.00 C ATOM 141 CD1 LEU A 11 9.591 -5.946 -0.743 1.00 0.00 C ATOM 142 CD2 LEU A 11 11.583 -4.517 -1.176 1.00 0.00 C ATOM 0 H LEU A 11 8.692 -2.078 -0.567 1.00 0.00 H new ATOM 0 HA LEU A 11 10.733 -2.295 -2.569 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.276 -3.972 -1.954 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.582 -4.444 -3.024 1.00 0.00 H new ATOM 0 HG LEU A 11 9.863 -3.950 -0.046 1.00 0.00 H new ATOM 0 HD11 LEU A 11 10.119 -6.396 0.098 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.521 -5.937 -0.536 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.781 -6.528 -1.645 1.00 0.00 H new ATOM 0 HD21 LEU A 11 12.084 -4.984 -0.328 1.00 0.00 H new ATOM 0 HD22 LEU A 11 11.815 -5.072 -2.085 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.928 -3.488 -1.281 1.00 0.00 H new ATOM 154 N GLY A 12 7.850 -1.169 -3.408 1.00 0.00 N ATOM 155 CA GLY A 12 7.089 -0.619 -4.508 1.00 0.00 C ATOM 156 C GLY A 12 5.839 -1.411 -4.817 1.00 0.00 C ATOM 157 O GLY A 12 4.990 -0.961 -5.587 1.00 0.00 O ATOM 0 H GLY A 12 7.499 -0.927 -2.482 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.812 0.409 -4.273 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.719 -0.584 -5.397 1.00 0.00 H new ATOM 161 N LYS A 13 5.716 -2.574 -4.223 1.00 0.00 N ATOM 162 CA LYS A 13 4.569 -3.426 -4.443 1.00 0.00 C ATOM 163 C LYS A 13 4.055 -3.943 -3.114 1.00 0.00 C ATOM 164 O LYS A 13 4.852 -4.298 -2.230 1.00 0.00 O ATOM 165 CB LYS A 13 4.938 -4.605 -5.360 1.00 0.00 C ATOM 166 CG LYS A 13 3.783 -5.560 -5.638 1.00 0.00 C ATOM 167 CD LYS A 13 4.226 -6.781 -6.420 1.00 0.00 C ATOM 168 CE LYS A 13 3.048 -7.708 -6.672 1.00 0.00 C ATOM 169 NZ LYS A 13 3.432 -8.905 -7.437 1.00 0.00 N ATOM 0 H LYS A 13 6.405 -2.957 -3.575 1.00 0.00 H new ATOM 0 HA LYS A 13 3.788 -2.843 -4.930 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.308 -4.213 -6.307 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.756 -5.163 -4.905 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.340 -5.876 -4.694 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.006 -5.036 -6.195 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.664 -6.473 -7.370 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.002 -7.311 -5.869 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.617 -8.012 -5.718 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.272 -7.167 -7.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.596 -9.506 -7.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.819 -8.619 -8.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.153 -9.438 -6.910 1.00 0.00 H new ATOM 183 N CYS A 14 2.757 -3.973 -2.983 1.00 0.00 N ATOM 184 CA CYS A 14 2.085 -4.448 -1.795 1.00 0.00 C ATOM 185 C CYS A 14 1.670 -5.896 -2.011 1.00 0.00 C ATOM 186 O CYS A 14 1.617 -6.372 -3.164 1.00 0.00 O ATOM 187 CB CYS A 14 0.853 -3.587 -1.560 1.00 0.00 C ATOM 188 SG CYS A 14 1.220 -1.808 -1.553 1.00 0.00 S ATOM 0 H CYS A 14 2.118 -3.661 -3.714 1.00 0.00 H new ATOM 0 HA CYS A 14 2.745 -4.387 -0.930 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.117 -3.797 -2.336 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.400 -3.863 -0.607 1.00 0.00 H new ATOM 193 N TYR A 15 1.373 -6.604 -0.951 1.00 0.00 N ATOM 194 CA TYR A 15 0.995 -7.988 -1.075 1.00 0.00 C ATOM 195 C TYR A 15 -0.512 -8.138 -1.036 1.00 0.00 C ATOM 196 O TYR A 15 -1.045 -9.223 -1.289 1.00 0.00 O ATOM 197 CB TYR A 15 1.674 -8.839 0.001 1.00 0.00 C ATOM 198 CG TYR A 15 3.179 -8.728 -0.038 1.00 0.00 C ATOM 199 CD1 TYR A 15 3.846 -7.823 0.773 1.00 0.00 C ATOM 200 CD2 TYR A 15 3.927 -9.498 -0.907 1.00 0.00 C ATOM 201 CE1 TYR A 15 5.211 -7.689 0.716 1.00 0.00 C ATOM 202 CE2 TYR A 15 5.292 -9.377 -0.965 1.00 0.00 C ATOM 203 CZ TYR A 15 5.929 -8.469 -0.153 1.00 0.00 C ATOM 204 OH TYR A 15 7.280 -8.328 -0.223 1.00 0.00 O ATOM 0 H TYR A 15 1.386 -6.246 0.004 1.00 0.00 H new ATOM 0 HA TYR A 15 1.338 -8.352 -2.043 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.316 -8.531 0.983 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.386 -9.882 -0.130 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.282 -7.212 1.462 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.429 -10.207 -1.552 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.715 -6.975 1.351 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.863 -9.992 -1.645 1.00 0.00 H new ATOM 0 HH TYR A 15 7.640 -8.954 -0.886 1.00 0.00 H new ATOM 214 N THR A 16 -1.193 -7.070 -0.705 1.00 0.00 N ATOM 215 CA THR A 16 -2.627 -7.064 -0.725 1.00 0.00 C ATOM 216 C THR A 16 -3.112 -6.709 -2.148 1.00 0.00 C ATOM 217 O THR A 16 -2.780 -5.639 -2.669 1.00 0.00 O ATOM 218 CB THR A 16 -3.162 -6.009 0.268 1.00 0.00 C ATOM 219 OG1 THR A 16 -2.526 -6.195 1.542 1.00 0.00 O ATOM 220 CG2 THR A 16 -4.672 -6.130 0.440 1.00 0.00 C ATOM 0 H THR A 16 -0.769 -6.188 -0.417 1.00 0.00 H new ATOM 0 HA THR A 16 -2.995 -8.049 -0.438 1.00 0.00 H new ATOM 0 HB THR A 16 -2.939 -5.019 -0.128 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.819 -5.526 1.656 1.00 0.00 H new ATOM 0 HG21 THR A 16 -5.020 -5.375 1.145 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.161 -5.981 -0.523 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.916 -7.121 0.821 1.00 0.00 H new ATOM 228 N PRO A 17 -3.859 -7.606 -2.806 1.00 0.00 N ATOM 229 CA PRO A 17 -4.437 -7.336 -4.117 1.00 0.00 C ATOM 230 C PRO A 17 -5.599 -6.358 -3.997 1.00 0.00 C ATOM 231 O PRO A 17 -6.465 -6.502 -3.115 1.00 0.00 O ATOM 232 CB PRO A 17 -4.946 -8.704 -4.596 1.00 0.00 C ATOM 233 CG PRO A 17 -4.378 -9.691 -3.637 1.00 0.00 C ATOM 234 CD PRO A 17 -4.168 -8.957 -2.352 1.00 0.00 C ATOM 0 HA PRO A 17 -3.718 -6.889 -4.804 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.035 -8.740 -4.598 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.618 -8.911 -5.615 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.057 -10.532 -3.497 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.438 -10.098 -4.010 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.057 -8.980 -1.722 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.353 -9.385 -1.769 1.00 0.00 H new ATOM 242 N GLY A 18 -5.614 -5.378 -4.857 1.00 0.00 N ATOM 243 CA GLY A 18 -6.637 -4.368 -4.818 1.00 0.00 C ATOM 244 C GLY A 18 -6.214 -3.213 -3.946 1.00 0.00 C ATOM 245 O GLY A 18 -7.046 -2.435 -3.464 1.00 0.00 O ATOM 0 H GLY A 18 -4.925 -5.256 -5.599 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.842 -4.012 -5.828 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.564 -4.797 -4.437 1.00 0.00 H new ATOM 249 N CYS A 19 -4.934 -3.107 -3.739 1.00 0.00 N ATOM 250 CA CYS A 19 -4.355 -2.086 -2.916 1.00 0.00 C ATOM 251 C CYS A 19 -3.397 -1.265 -3.774 1.00 0.00 C ATOM 252 O CYS A 19 -2.708 -1.821 -4.640 1.00 0.00 O ATOM 253 CB CYS A 19 -3.607 -2.758 -1.768 1.00 0.00 C ATOM 254 SG CYS A 19 -3.133 -1.670 -0.399 1.00 0.00 S ATOM 0 H CYS A 19 -4.248 -3.742 -4.147 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.120 -1.428 -2.504 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.230 -3.560 -1.372 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.706 -3.223 -2.168 1.00 0.00 H new ATOM 259 N SER A 20 -3.376 0.026 -3.569 1.00 0.00 N ATOM 260 CA SER A 20 -2.549 0.908 -4.334 1.00 0.00 C ATOM 261 C SER A 20 -1.335 1.348 -3.512 1.00 0.00 C ATOM 262 O SER A 20 -1.465 1.915 -2.416 1.00 0.00 O ATOM 263 CB SER A 20 -3.374 2.124 -4.794 1.00 0.00 C ATOM 264 OG SER A 20 -2.616 3.010 -5.610 1.00 0.00 O ATOM 0 H SER A 20 -3.939 0.494 -2.859 1.00 0.00 H new ATOM 0 HA SER A 20 -2.183 0.382 -5.216 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.247 1.780 -5.348 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.742 2.662 -3.921 1.00 0.00 H new ATOM 0 HG SER A 20 -2.830 2.850 -6.553 1.00 0.00 H new ATOM 270 N CYS A 21 -0.177 1.069 -4.029 1.00 0.00 N ATOM 271 CA CYS A 21 1.051 1.462 -3.405 1.00 0.00 C ATOM 272 C CYS A 21 1.335 2.916 -3.684 1.00 0.00 C ATOM 273 O CYS A 21 1.584 3.314 -4.839 1.00 0.00 O ATOM 274 CB CYS A 21 2.228 0.605 -3.891 1.00 0.00 C ATOM 275 SG CYS A 21 3.872 1.197 -3.324 1.00 0.00 S ATOM 0 H CYS A 21 -0.056 0.558 -4.903 1.00 0.00 H new ATOM 0 HA CYS A 21 0.939 1.311 -2.331 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.084 -0.419 -3.547 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.219 0.579 -4.981 1.00 0.00 H new ATOM 280 N ARG A 22 1.231 3.712 -2.665 1.00 0.00 N ATOM 281 CA ARG A 22 1.610 5.084 -2.726 1.00 0.00 C ATOM 282 C ARG A 22 2.665 5.215 -1.666 1.00 0.00 C ATOM 283 O ARG A 22 2.366 5.493 -0.485 1.00 0.00 O ATOM 284 CB ARG A 22 0.414 6.026 -2.471 1.00 0.00 C ATOM 285 CG ARG A 22 -0.787 5.772 -3.390 1.00 0.00 C ATOM 286 CD ARG A 22 -0.463 6.018 -4.866 1.00 0.00 C ATOM 287 NE ARG A 22 -1.552 5.544 -5.738 1.00 0.00 N ATOM 288 CZ ARG A 22 -1.898 6.048 -6.933 1.00 0.00 C ATOM 289 NH1 ARG A 22 -1.266 7.091 -7.443 1.00 0.00 N ATOM 290 NH2 ARG A 22 -2.890 5.489 -7.608 1.00 0.00 N ATOM 0 H ARG A 22 0.875 3.419 -1.755 1.00 0.00 H new ATOM 0 HA ARG A 22 1.975 5.371 -3.712 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.094 5.918 -1.434 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.744 7.057 -2.597 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.126 4.744 -3.263 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.612 6.419 -3.090 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.298 7.083 -5.032 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.464 5.507 -5.127 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.099 4.752 -5.399 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.501 7.526 -6.927 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.543 7.460 -8.353 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.382 4.685 -7.219 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.162 5.863 -8.517 1.00 0.00 H new ATOM 304 N ARG A 23 3.890 4.903 -2.064 1.00 0.00 N ATOM 305 CA ARG A 23 4.988 4.746 -1.139 1.00 0.00 C ATOM 306 C ARG A 23 5.162 5.944 -0.220 1.00 0.00 C ATOM 307 O ARG A 23 4.970 7.101 -0.630 1.00 0.00 O ATOM 308 CB ARG A 23 6.309 4.319 -1.820 1.00 0.00 C ATOM 309 CG ARG A 23 6.954 5.328 -2.738 1.00 0.00 C ATOM 310 CD ARG A 23 8.267 4.777 -3.274 1.00 0.00 C ATOM 311 NE ARG A 23 9.225 4.456 -2.194 1.00 0.00 N ATOM 312 CZ ARG A 23 10.318 3.682 -2.328 1.00 0.00 C ATOM 313 NH1 ARG A 23 10.648 3.178 -3.519 1.00 0.00 N ATOM 314 NH2 ARG A 23 11.100 3.454 -1.270 1.00 0.00 N ATOM 0 H ARG A 23 4.144 4.753 -3.040 1.00 0.00 H new ATOM 0 HA ARG A 23 4.707 3.910 -0.498 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.026 4.061 -1.041 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.119 3.411 -2.392 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.283 5.561 -3.565 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.133 6.259 -2.200 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.069 3.879 -3.860 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.715 5.506 -3.949 1.00 0.00 H new ATOM 0 HE ARG A 23 9.043 4.854 -1.273 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.070 3.379 -4.335 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.478 2.592 -3.613 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.868 3.866 -0.366 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.930 2.868 -1.366 1.00 0.00 H new ATOM 328 N PRO A 24 5.523 5.681 1.033 1.00 0.00 N ATOM 329 CA PRO A 24 5.851 4.331 1.509 1.00 0.00 C ATOM 330 C PRO A 24 4.664 3.494 2.056 1.00 0.00 C ATOM 331 O PRO A 24 4.897 2.470 2.678 1.00 0.00 O ATOM 332 CB PRO A 24 6.838 4.632 2.631 1.00 0.00 C ATOM 333 CG PRO A 24 6.357 5.921 3.219 1.00 0.00 C ATOM 334 CD PRO A 24 5.653 6.678 2.109 1.00 0.00 C ATOM 0 HA PRO A 24 6.216 3.712 0.690 1.00 0.00 H new ATOM 0 HB2 PRO A 24 6.848 3.836 3.375 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.855 4.725 2.250 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.678 5.736 4.051 1.00 0.00 H new ATOM 0 HG3 PRO A 24 7.192 6.501 3.612 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.680 7.048 2.432 1.00 0.00 H new ATOM 0 HD3 PRO A 24 6.232 7.543 1.785 1.00 0.00 H new ATOM 342 N VAL A 25 3.417 3.867 1.790 1.00 0.00 N ATOM 343 CA VAL A 25 2.295 3.138 2.414 1.00 0.00 C ATOM 344 C VAL A 25 1.325 2.545 1.369 1.00 0.00 C ATOM 345 O VAL A 25 1.110 3.117 0.301 1.00 0.00 O ATOM 346 CB VAL A 25 1.520 4.044 3.441 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.388 3.291 4.139 1.00 0.00 C ATOM 348 CG2 VAL A 25 2.470 4.618 4.480 1.00 0.00 C ATOM 0 H VAL A 25 3.153 4.636 1.174 1.00 0.00 H new ATOM 0 HA VAL A 25 2.735 2.302 2.959 1.00 0.00 H new ATOM 0 HB VAL A 25 1.076 4.858 2.867 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.116 3.959 4.838 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.326 2.937 3.396 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.798 2.440 4.682 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.912 5.241 5.179 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.950 3.804 5.023 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.230 5.221 3.984 1.00 0.00 H new ATOM 358 N CYS A 26 0.780 1.390 1.671 1.00 0.00 N ATOM 359 CA CYS A 26 -0.193 0.754 0.812 1.00 0.00 C ATOM 360 C CYS A 26 -1.598 1.213 1.171 1.00 0.00 C ATOM 361 O CYS A 26 -2.090 0.969 2.297 1.00 0.00 O ATOM 362 CB CYS A 26 -0.081 -0.748 0.924 1.00 0.00 C ATOM 363 SG CYS A 26 1.527 -1.394 0.398 1.00 0.00 S ATOM 0 H CYS A 26 0.998 0.865 2.518 1.00 0.00 H new ATOM 0 HA CYS A 26 0.008 1.042 -0.220 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.261 -1.042 1.958 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.864 -1.209 0.321 1.00 0.00 H new ATOM 368 N TYR A 27 -2.238 1.867 0.233 1.00 0.00 N ATOM 369 CA TYR A 27 -3.545 2.423 0.428 1.00 0.00 C ATOM 370 C TYR A 27 -4.558 1.732 -0.464 1.00 0.00 C ATOM 371 O TYR A 27 -4.432 1.735 -1.676 1.00 0.00 O ATOM 372 CB TYR A 27 -3.559 3.930 0.113 1.00 0.00 C ATOM 373 CG TYR A 27 -2.690 4.803 1.000 1.00 0.00 C ATOM 374 CD1 TYR A 27 -3.189 5.352 2.171 1.00 0.00 C ATOM 375 CD2 TYR A 27 -1.388 5.102 0.649 1.00 0.00 C ATOM 376 CE1 TYR A 27 -2.413 6.172 2.965 1.00 0.00 C ATOM 377 CE2 TYR A 27 -0.602 5.916 1.438 1.00 0.00 C ATOM 378 CZ TYR A 27 -1.121 6.449 2.595 1.00 0.00 C ATOM 379 OH TYR A 27 -0.344 7.267 3.379 1.00 0.00 O ATOM 0 H TYR A 27 -1.856 2.028 -0.699 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.809 2.271 1.474 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.242 4.068 -0.921 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.587 4.286 0.182 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.204 5.134 2.468 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.977 4.690 -0.261 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.820 6.593 3.872 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.416 6.134 1.149 1.00 0.00 H new ATOM 0 HH TYR A 27 0.544 7.359 2.975 1.00 0.00 H new ATOM 389 N LYS A 28 -5.554 1.162 0.134 1.00 0.00 N ATOM 390 CA LYS A 28 -6.636 0.551 -0.588 1.00 0.00 C ATOM 391 C LYS A 28 -7.681 1.629 -0.793 1.00 0.00 C ATOM 392 O LYS A 28 -8.273 2.113 0.180 1.00 0.00 O ATOM 393 CB LYS A 28 -7.227 -0.630 0.205 1.00 0.00 C ATOM 394 CG LYS A 28 -8.380 -1.339 -0.500 1.00 0.00 C ATOM 395 CD LYS A 28 -9.031 -2.427 0.366 1.00 0.00 C ATOM 396 CE LYS A 28 -8.071 -3.565 0.723 1.00 0.00 C ATOM 397 NZ LYS A 28 -8.764 -4.650 1.466 1.00 0.00 N ATOM 0 H LYS A 28 -5.645 1.104 1.148 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.290 0.151 -1.541 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.436 -1.353 0.402 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.575 -0.267 1.172 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.135 -0.604 -0.780 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.014 -1.787 -1.424 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.407 -1.976 1.284 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.891 -2.838 -0.163 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.631 -3.970 -0.188 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.252 -3.175 1.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.085 -5.405 1.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.163 -4.268 2.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.530 -5.038 0.879 1.00 0.00 H new ATOM 411 N ASN A 29 -7.815 2.081 -2.034 1.00 0.00 N ATOM 412 CA ASN A 29 -8.756 3.162 -2.439 1.00 0.00 C ATOM 413 C ASN A 29 -8.372 4.525 -1.858 1.00 0.00 C ATOM 414 O ASN A 29 -9.057 5.528 -2.088 1.00 0.00 O ATOM 415 CB ASN A 29 -10.240 2.845 -2.116 1.00 0.00 C ATOM 416 CG ASN A 29 -10.850 1.748 -2.979 1.00 0.00 C ATOM 417 OD1 ASN A 29 -10.178 0.812 -3.411 1.00 0.00 O ATOM 418 ND2 ASN A 29 -12.126 1.851 -3.236 1.00 0.00 N ATOM 0 H ASN A 29 -7.271 1.711 -2.814 1.00 0.00 H new ATOM 0 HA ASN A 29 -8.663 3.212 -3.524 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.317 2.552 -1.069 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -10.828 3.755 -2.237 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -12.590 1.145 -3.808 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.659 2.637 -2.865 1.00 0.00 H new