USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 210 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 Single : A 1 GLY N :NH3+ -117:sc= 2.37 (180deg=-1.97!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.449 X(o=-0.45,f=-0.72) USER MOD Single : A 13 THR OG1 : rot -51:sc= 0.735 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.106 0.895 1.752 1.00 0.00 N ATOM 2 CA GLY A 1 11.793 0.866 0.439 1.00 0.00 C ATOM 3 C GLY A 1 11.594 -0.456 -0.263 1.00 0.00 C ATOM 4 O GLY A 1 12.549 -1.052 -0.755 1.00 0.00 O ATOM 0 H1 GLY A 1 10.370 1.629 1.742 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.669 -0.031 1.936 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.796 1.107 2.500 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.414 1.673 -0.189 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.859 1.046 0.581 1.00 0.00 H new ATOM 10 N CYS A 2 10.356 -0.919 -0.295 1.00 0.00 N ATOM 11 CA CYS A 2 10.026 -2.187 -0.924 1.00 0.00 C ATOM 12 C CYS A 2 8.999 -1.966 -2.025 1.00 0.00 C ATOM 13 O CYS A 2 8.074 -2.756 -2.213 1.00 0.00 O ATOM 14 CB CYS A 2 9.479 -3.153 0.120 1.00 0.00 C ATOM 15 SG CYS A 2 10.473 -3.242 1.651 1.00 0.00 S ATOM 0 H CYS A 2 9.557 -0.432 0.111 1.00 0.00 H new ATOM 0 HA CYS A 2 10.926 -2.615 -1.364 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.462 -2.855 0.377 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.418 -4.149 -0.319 1.00 0.00 H new ATOM 20 N ALA A 3 9.171 -0.870 -2.745 1.00 0.00 N ATOM 21 CA ALA A 3 8.273 -0.510 -3.833 1.00 0.00 C ATOM 22 C ALA A 3 8.534 -1.360 -5.067 1.00 0.00 C ATOM 23 O ALA A 3 9.106 -0.890 -6.048 1.00 0.00 O ATOM 24 CB ALA A 3 8.408 0.957 -4.171 1.00 0.00 C ATOM 0 H ALA A 3 9.932 -0.207 -2.594 1.00 0.00 H new ATOM 0 HA ALA A 3 7.253 -0.701 -3.499 1.00 0.00 H new ATOM 0 HB1 ALA A 3 7.729 1.207 -4.986 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.159 1.557 -3.295 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.433 1.167 -4.476 1.00 0.00 H new ATOM 30 N GLY A 4 8.117 -2.614 -4.993 1.00 0.00 N ATOM 31 CA GLY A 4 8.306 -3.544 -6.093 1.00 0.00 C ATOM 32 C GLY A 4 7.701 -3.036 -7.388 1.00 0.00 C ATOM 33 O GLY A 4 8.325 -3.117 -8.446 1.00 0.00 O ATOM 0 H GLY A 4 7.645 -3.011 -4.181 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.372 -3.720 -6.237 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.856 -4.503 -5.836 1.00 0.00 H new ATOM 37 N LYS A 5 6.491 -2.493 -7.296 1.00 0.00 N ATOM 38 CA LYS A 5 5.803 -1.948 -8.459 1.00 0.00 C ATOM 39 C LYS A 5 4.496 -1.285 -8.047 1.00 0.00 C ATOM 40 O LYS A 5 4.231 -0.140 -8.411 1.00 0.00 O ATOM 41 CB LYS A 5 5.523 -3.042 -9.497 1.00 0.00 C ATOM 42 CG LYS A 5 4.959 -2.505 -10.804 1.00 0.00 C ATOM 43 CD LYS A 5 5.886 -1.466 -11.416 1.00 0.00 C ATOM 44 CE LYS A 5 5.282 -0.839 -12.661 1.00 0.00 C ATOM 45 NZ LYS A 5 6.151 0.235 -13.211 1.00 0.00 N ATOM 0 H LYS A 5 5.966 -2.419 -6.425 1.00 0.00 H new ATOM 0 HA LYS A 5 6.456 -1.200 -8.909 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.447 -3.582 -9.703 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.821 -3.761 -9.075 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.815 -3.326 -11.506 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.979 -2.062 -10.626 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.096 -0.688 -10.682 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.839 -1.932 -11.668 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.129 -1.608 -13.419 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.301 -0.428 -12.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.707 0.640 -14.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.276 0.980 -12.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.078 -0.163 -13.462 1.00 0.00 H new ATOM 59 N ALA A 6 3.686 -2.016 -7.291 1.00 0.00 N ATOM 60 CA ALA A 6 2.397 -1.519 -6.826 1.00 0.00 C ATOM 61 C ALA A 6 1.812 -2.473 -5.795 1.00 0.00 C ATOM 62 O ALA A 6 2.198 -3.639 -5.740 1.00 0.00 O ATOM 63 CB ALA A 6 1.429 -1.354 -7.993 1.00 0.00 C ATOM 0 H ALA A 6 3.902 -2.964 -6.984 1.00 0.00 H new ATOM 0 HA ALA A 6 2.550 -0.543 -6.365 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.473 -0.982 -7.623 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.841 -0.645 -8.710 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.279 -2.317 -8.481 1.00 0.00 H new ATOM 69 N CYS A 7 0.892 -1.976 -4.984 1.00 0.00 N ATOM 70 CA CYS A 7 0.257 -2.792 -3.962 1.00 0.00 C ATOM 71 C CYS A 7 -1.150 -2.295 -3.670 1.00 0.00 C ATOM 72 O CYS A 7 -1.372 -1.101 -3.504 1.00 0.00 O ATOM 73 CB CYS A 7 1.073 -2.785 -2.669 1.00 0.00 C ATOM 74 SG CYS A 7 0.280 -3.697 -1.303 1.00 0.00 S ATOM 0 H CYS A 7 0.568 -1.009 -5.014 1.00 0.00 H new ATOM 0 HA CYS A 7 0.205 -3.811 -4.344 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.053 -3.220 -2.865 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.238 -1.753 -2.359 1.00 0.00 H new ATOM 79 N ASN A 8 -2.090 -3.218 -3.584 1.00 0.00 N ATOM 80 CA ASN A 8 -3.469 -2.876 -3.279 1.00 0.00 C ATOM 81 C ASN A 8 -3.797 -3.340 -1.872 1.00 0.00 C ATOM 82 O ASN A 8 -3.400 -4.437 -1.476 1.00 0.00 O ATOM 83 CB ASN A 8 -4.430 -3.522 -4.282 1.00 0.00 C ATOM 84 CG ASN A 8 -4.468 -2.799 -5.616 1.00 0.00 C ATOM 85 OD1 ASN A 8 -3.444 -2.602 -6.263 1.00 0.00 O ATOM 86 ND2 ASN A 8 -5.661 -2.409 -6.042 1.00 0.00 N ATOM 0 H ASN A 8 -1.924 -4.215 -3.722 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.587 -1.795 -3.349 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.134 -4.558 -4.445 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -5.433 -3.540 -3.856 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.751 -1.927 -6.936 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.489 -2.591 -5.475 1.00 0.00 H new ATOM 93 N LEU A 9 -4.513 -2.514 -1.117 1.00 0.00 N ATOM 94 CA LEU A 9 -4.887 -2.853 0.260 1.00 0.00 C ATOM 95 C LEU A 9 -5.988 -3.921 0.305 1.00 0.00 C ATOM 96 O LEU A 9 -6.912 -3.854 1.113 1.00 0.00 O ATOM 97 CB LEU A 9 -5.306 -1.586 1.028 1.00 0.00 C ATOM 98 CG LEU A 9 -6.167 -0.577 0.253 1.00 0.00 C ATOM 99 CD1 LEU A 9 -7.608 -1.048 0.136 1.00 0.00 C ATOM 100 CD2 LEU A 9 -6.109 0.787 0.924 1.00 0.00 C ATOM 0 H LEU A 9 -4.848 -1.603 -1.431 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.012 -3.280 0.750 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.854 -1.891 1.919 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.404 -1.077 1.368 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.762 -0.496 -0.756 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.188 -0.310 -0.418 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.637 -2.002 -0.390 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.033 -1.170 1.132 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.723 1.494 0.366 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.485 0.707 1.944 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.078 1.139 0.944 1.00 0.00 H new ATOM 112 N LEU A 10 -5.858 -4.914 -0.560 1.00 0.00 N ATOM 113 CA LEU A 10 -6.806 -6.012 -0.638 1.00 0.00 C ATOM 114 C LEU A 10 -6.053 -7.335 -0.593 1.00 0.00 C ATOM 115 O LEU A 10 -6.488 -8.337 -1.156 1.00 0.00 O ATOM 116 CB LEU A 10 -7.619 -5.913 -1.933 1.00 0.00 C ATOM 117 CG LEU A 10 -8.490 -4.660 -2.067 1.00 0.00 C ATOM 118 CD1 LEU A 10 -9.131 -4.603 -3.446 1.00 0.00 C ATOM 119 CD2 LEU A 10 -9.559 -4.632 -0.984 1.00 0.00 C ATOM 0 H LEU A 10 -5.091 -4.981 -1.229 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.491 -5.958 0.208 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.931 -5.949 -2.778 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.261 -6.791 -2.007 1.00 0.00 H new ATOM 0 HG LEU A 10 -7.852 -3.785 -1.944 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -9.746 -3.707 -3.524 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -8.352 -4.576 -4.208 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -9.754 -5.485 -3.594 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -10.167 -3.734 -1.096 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -10.193 -5.514 -1.076 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -9.083 -4.628 -0.003 1.00 0.00 H new ATOM 131 N GLY A 11 -4.913 -7.318 0.082 1.00 0.00 N ATOM 132 CA GLY A 11 -4.094 -8.503 0.202 1.00 0.00 C ATOM 133 C GLY A 11 -2.724 -8.177 0.755 1.00 0.00 C ATOM 134 O GLY A 11 -2.593 -7.298 1.606 1.00 0.00 O ATOM 0 H GLY A 11 -4.539 -6.494 0.553 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.588 -9.224 0.853 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.990 -8.975 -0.775 1.00 0.00 H new ATOM 138 N LEU A 12 -1.705 -8.869 0.265 1.00 0.00 N ATOM 139 CA LEU A 12 -0.334 -8.647 0.707 1.00 0.00 C ATOM 140 C LEU A 12 0.638 -8.893 -0.439 1.00 0.00 C ATOM 141 O LEU A 12 0.528 -9.894 -1.145 1.00 0.00 O ATOM 142 CB LEU A 12 0.018 -9.572 1.880 1.00 0.00 C ATOM 143 CG LEU A 12 -0.652 -9.239 3.216 1.00 0.00 C ATOM 144 CD1 LEU A 12 -0.363 -10.327 4.239 1.00 0.00 C ATOM 145 CD2 LEU A 12 -0.176 -7.888 3.730 1.00 0.00 C ATOM 0 H LEU A 12 -1.803 -9.595 -0.445 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.252 -7.611 1.036 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.249 -10.593 1.606 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.099 -9.552 2.022 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.729 -9.187 3.058 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.846 -10.076 5.183 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.749 -11.280 3.876 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.713 -10.406 4.392 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.663 -7.668 4.680 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.904 -7.913 3.873 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.428 -7.114 3.005 1.00 0.00 H new ATOM 157 N THR A 13 1.580 -7.977 -0.617 1.00 0.00 N ATOM 158 CA THR A 13 2.573 -8.091 -1.674 1.00 0.00 C ATOM 159 C THR A 13 3.704 -7.083 -1.441 1.00 0.00 C ATOM 160 O THR A 13 4.198 -6.438 -2.366 1.00 0.00 O ATOM 161 CB THR A 13 1.936 -7.892 -3.076 1.00 0.00 C ATOM 162 OG1 THR A 13 2.929 -8.011 -4.102 1.00 0.00 O ATOM 163 CG2 THR A 13 1.243 -6.540 -3.187 1.00 0.00 C ATOM 0 H THR A 13 1.677 -7.142 -0.039 1.00 0.00 H new ATOM 0 HA THR A 13 2.987 -9.099 -1.646 1.00 0.00 H new ATOM 0 HB THR A 13 1.187 -8.673 -3.208 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.691 -7.434 -3.888 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.808 -6.434 -4.181 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.455 -6.473 -2.437 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.969 -5.744 -3.022 1.00 0.00 H new ATOM 171 N CYS A 14 4.115 -6.972 -0.184 1.00 0.00 N ATOM 172 CA CYS A 14 5.187 -6.065 0.199 1.00 0.00 C ATOM 173 C CYS A 14 6.152 -6.770 1.138 1.00 0.00 C ATOM 174 O CYS A 14 5.726 -7.548 1.996 1.00 0.00 O ATOM 175 CB CYS A 14 4.627 -4.826 0.901 1.00 0.00 C ATOM 176 SG CYS A 14 3.341 -3.931 -0.030 1.00 0.00 S ATOM 0 H CYS A 14 3.718 -7.503 0.591 1.00 0.00 H new ATOM 0 HA CYS A 14 5.708 -5.756 -0.707 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.214 -5.127 1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.449 -4.141 1.107 1.00 0.00 H new ATOM 181 N ASP A 15 7.439 -6.502 0.968 1.00 0.00 N ATOM 182 CA ASP A 15 8.473 -7.105 1.798 1.00 0.00 C ATOM 183 C ASP A 15 8.265 -6.726 3.259 1.00 0.00 C ATOM 184 O ASP A 15 7.753 -5.642 3.562 1.00 0.00 O ATOM 185 CB ASP A 15 9.865 -6.658 1.339 1.00 0.00 C ATOM 186 CG ASP A 15 10.081 -6.852 -0.150 1.00 0.00 C ATOM 187 OD1 ASP A 15 9.399 -6.161 -0.944 1.00 0.00 O ATOM 188 OD2 ASP A 15 10.921 -7.695 -0.525 1.00 0.00 O ATOM 0 H ASP A 15 7.795 -5.865 0.256 1.00 0.00 H new ATOM 0 HA ASP A 15 8.403 -8.188 1.696 1.00 0.00 H new ATOM 0 HB2 ASP A 15 10.005 -5.606 1.588 1.00 0.00 H new ATOM 0 HB3 ASP A 15 10.622 -7.219 1.888 1.00 0.00 H new ATOM 193 N ALA A 16 8.645 -7.630 4.156 1.00 0.00 N ATOM 194 CA ALA A 16 8.492 -7.414 5.592 1.00 0.00 C ATOM 195 C ALA A 16 9.102 -6.085 6.027 1.00 0.00 C ATOM 196 O ALA A 16 10.263 -5.796 5.742 1.00 0.00 O ATOM 197 CB ALA A 16 9.119 -8.562 6.367 1.00 0.00 C ATOM 0 H ALA A 16 9.065 -8.527 3.912 1.00 0.00 H new ATOM 0 HA ALA A 16 7.425 -7.377 5.811 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.998 -8.388 7.436 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.629 -9.496 6.093 1.00 0.00 H new ATOM 0 HB3 ALA A 16 10.181 -8.626 6.128 1.00 0.00 H new ATOM 203 N GLY A 17 8.300 -5.277 6.708 1.00 0.00 N ATOM 204 CA GLY A 17 8.758 -3.982 7.164 1.00 0.00 C ATOM 205 C GLY A 17 8.098 -2.856 6.399 1.00 0.00 C ATOM 206 O GLY A 17 7.708 -1.842 6.978 1.00 0.00 O ATOM 0 H GLY A 17 7.335 -5.499 6.953 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.545 -3.874 8.227 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.840 -3.916 7.048 1.00 0.00 H new ATOM 210 N CYS A 18 7.958 -3.042 5.097 1.00 0.00 N ATOM 211 CA CYS A 18 7.331 -2.046 4.249 1.00 0.00 C ATOM 212 C CYS A 18 5.831 -2.288 4.171 1.00 0.00 C ATOM 213 O CYS A 18 5.374 -3.246 3.550 1.00 0.00 O ATOM 214 CB CYS A 18 7.941 -2.083 2.849 1.00 0.00 C ATOM 215 SG CYS A 18 9.734 -1.745 2.805 1.00 0.00 S ATOM 0 H CYS A 18 8.272 -3.878 4.604 1.00 0.00 H new ATOM 0 HA CYS A 18 7.506 -1.061 4.683 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.757 -3.064 2.410 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.429 -1.352 2.223 1.00 0.00 H new ATOM 220 N PHE A 19 5.070 -1.415 4.807 1.00 0.00 N ATOM 221 CA PHE A 19 3.620 -1.532 4.811 1.00 0.00 C ATOM 222 C PHE A 19 3.039 -1.083 3.473 1.00 0.00 C ATOM 223 O PHE A 19 3.576 -0.188 2.817 1.00 0.00 O ATOM 224 CB PHE A 19 3.009 -0.728 5.970 1.00 0.00 C ATOM 225 CG PHE A 19 3.293 0.753 5.938 1.00 0.00 C ATOM 226 CD1 PHE A 19 2.521 1.611 5.166 1.00 0.00 C ATOM 227 CD2 PHE A 19 4.333 1.285 6.685 1.00 0.00 C ATOM 228 CE1 PHE A 19 2.781 2.966 5.141 1.00 0.00 C ATOM 229 CE2 PHE A 19 4.597 2.641 6.663 1.00 0.00 C ATOM 230 CZ PHE A 19 3.821 3.483 5.890 1.00 0.00 C ATOM 0 H PHE A 19 5.431 -0.616 5.328 1.00 0.00 H new ATOM 0 HA PHE A 19 3.364 -2.581 4.958 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.929 -0.876 5.965 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.382 -1.134 6.910 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.707 1.213 4.578 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.944 0.632 7.291 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.172 3.622 4.537 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.410 3.043 7.250 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.027 4.543 5.871 1.00 0.00 H new ATOM 240 N CYS A 20 1.945 -1.711 3.076 1.00 0.00 N ATOM 241 CA CYS A 20 1.283 -1.375 1.826 1.00 0.00 C ATOM 242 C CYS A 20 0.592 -0.026 1.971 1.00 0.00 C ATOM 243 O CYS A 20 -0.275 0.144 2.829 1.00 0.00 O ATOM 244 CB CYS A 20 0.268 -2.461 1.464 1.00 0.00 C ATOM 245 SG CYS A 20 -0.540 -2.239 -0.153 1.00 0.00 S ATOM 0 H CYS A 20 1.495 -2.459 3.603 1.00 0.00 H new ATOM 0 HA CYS A 20 2.020 -1.314 1.026 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.772 -3.428 1.474 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.500 -2.494 2.237 1.00 0.00 H new ATOM 250 N ARG A 21 0.988 0.939 1.156 1.00 0.00 N ATOM 251 CA ARG A 21 0.405 2.265 1.231 1.00 0.00 C ATOM 252 C ARG A 21 -0.455 2.551 0.010 1.00 0.00 C ATOM 253 O ARG A 21 -0.019 2.351 -1.124 1.00 0.00 O ATOM 254 CB ARG A 21 1.499 3.324 1.330 1.00 0.00 C ATOM 255 CG ARG A 21 1.000 4.659 1.853 1.00 0.00 C ATOM 256 CD ARG A 21 1.734 5.824 1.208 1.00 0.00 C ATOM 257 NE ARG A 21 1.143 6.190 -0.082 1.00 0.00 N ATOM 258 CZ ARG A 21 1.668 7.078 -0.925 1.00 0.00 C ATOM 259 NH1 ARG A 21 2.853 7.624 -0.670 1.00 0.00 N ATOM 260 NH2 ARG A 21 1.010 7.412 -2.029 1.00 0.00 N ATOM 0 H ARG A 21 1.706 0.828 0.440 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.220 2.301 2.123 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.290 2.958 1.985 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.943 3.471 0.345 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.069 4.750 1.659 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.132 4.699 2.934 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.710 6.684 1.877 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.782 5.560 1.066 1.00 0.00 H new ATOM 0 HE ARG A 21 0.271 5.734 -0.353 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.364 7.363 0.174 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.252 8.303 -1.318 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.104 6.989 -2.230 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.411 8.092 -2.675 1.00 0.00 H new ATOM 274 N PRO A 22 -1.677 3.050 0.222 1.00 0.00 N ATOM 275 CA PRO A 22 -2.582 3.393 -0.870 1.00 0.00 C ATOM 276 C PRO A 22 -2.095 4.626 -1.619 1.00 0.00 C ATOM 277 O PRO A 22 -1.267 5.385 -1.101 1.00 0.00 O ATOM 278 CB PRO A 22 -3.911 3.674 -0.171 1.00 0.00 C ATOM 279 CG PRO A 22 -3.544 4.066 1.219 1.00 0.00 C ATOM 280 CD PRO A 22 -2.259 3.350 1.544 1.00 0.00 C ATOM 0 HA PRO A 22 -2.655 2.601 -1.615 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.460 4.471 -0.673 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.553 2.793 -0.176 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.416 5.146 1.296 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.331 3.788 1.920 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.594 3.974 2.141 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.442 2.440 2.116 1.00 0.00 H new ATOM 288 N ASP A 23 -2.594 4.819 -2.832 1.00 0.00 N ATOM 289 CA ASP A 23 -2.197 5.962 -3.649 1.00 0.00 C ATOM 290 C ASP A 23 -2.518 7.263 -2.925 1.00 0.00 C ATOM 291 O ASP A 23 -1.638 8.097 -2.704 1.00 0.00 O ATOM 292 CB ASP A 23 -2.904 5.917 -5.007 1.00 0.00 C ATOM 293 CG ASP A 23 -2.498 7.058 -5.923 1.00 0.00 C ATOM 294 OD1 ASP A 23 -2.890 8.211 -5.654 1.00 0.00 O ATOM 295 OD2 ASP A 23 -1.782 6.794 -6.910 1.00 0.00 O ATOM 0 H ASP A 23 -3.274 4.200 -3.274 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.121 5.914 -3.818 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -2.681 4.969 -5.496 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.982 5.949 -4.851 1.00 0.00 H new ATOM 300 N GLY A 24 -3.772 7.411 -2.527 1.00 0.00 N ATOM 301 CA GLY A 24 -4.184 8.594 -1.813 1.00 0.00 C ATOM 302 C GLY A 24 -5.407 8.340 -0.962 1.00 0.00 C ATOM 303 O GLY A 24 -5.548 7.271 -0.366 1.00 0.00 O ATOM 0 H GLY A 24 -4.512 6.728 -2.688 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.367 8.939 -1.180 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.396 9.392 -2.524 1.00 0.00 H new ATOM 307 N VAL A 25 -6.295 9.319 -0.904 1.00 0.00 N ATOM 308 CA VAL A 25 -7.511 9.198 -0.119 1.00 0.00 C ATOM 309 C VAL A 25 -8.612 8.485 -0.896 1.00 0.00 C ATOM 310 O VAL A 25 -8.906 8.828 -2.040 1.00 0.00 O ATOM 311 CB VAL A 25 -8.020 10.577 0.363 1.00 0.00 C ATOM 312 CG1 VAL A 25 -7.082 11.153 1.412 1.00 0.00 C ATOM 313 CG2 VAL A 25 -8.171 11.545 -0.804 1.00 0.00 C ATOM 0 H VAL A 25 -6.195 10.209 -1.393 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.258 8.598 0.755 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.003 10.435 0.813 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.455 12.123 1.740 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.031 10.476 2.265 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.087 11.273 0.984 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.530 12.506 -0.436 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.205 11.681 -1.291 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.886 11.141 -1.521 1.00 0.00 H new ATOM 323 N GLY A 26 -9.213 7.494 -0.254 1.00 0.00 N ATOM 324 CA GLY A 26 -10.287 6.731 -0.869 1.00 0.00 C ATOM 325 C GLY A 26 -9.836 5.923 -2.070 1.00 0.00 C ATOM 326 O GLY A 26 -10.594 5.735 -3.019 1.00 0.00 O ATOM 0 H GLY A 26 -8.974 7.200 0.693 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -10.716 6.058 -0.127 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.079 7.414 -1.176 1.00 0.00 H new ATOM 330 N ILE A 27 -8.606 5.430 -2.029 1.00 0.00 N ATOM 331 CA ILE A 27 -8.078 4.629 -3.122 1.00 0.00 C ATOM 332 C ILE A 27 -7.572 3.295 -2.592 1.00 0.00 C ATOM 333 O ILE A 27 -6.920 3.235 -1.552 1.00 0.00 O ATOM 334 CB ILE A 27 -6.936 5.349 -3.872 1.00 0.00 C ATOM 335 CG1 ILE A 27 -7.350 6.781 -4.228 1.00 0.00 C ATOM 336 CG2 ILE A 27 -6.560 4.577 -5.131 1.00 0.00 C ATOM 337 CD1 ILE A 27 -6.274 7.575 -4.940 1.00 0.00 C ATOM 0 H ILE A 27 -7.958 5.570 -1.254 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.893 4.468 -3.828 1.00 0.00 H new ATOM 0 HB ILE A 27 -6.065 5.393 -3.218 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.238 6.745 -4.859 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.629 7.305 -3.314 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.754 5.096 -5.649 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.229 3.575 -4.858 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.427 4.507 -5.787 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.645 8.577 -5.157 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.392 7.644 -4.304 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.010 7.076 -5.872 1.00 0.00 H new ATOM 349 N VAL A 28 -7.896 2.233 -3.307 1.00 0.00 N ATOM 350 CA VAL A 28 -7.497 0.886 -2.915 1.00 0.00 C ATOM 351 C VAL A 28 -6.131 0.524 -3.484 1.00 0.00 C ATOM 352 O VAL A 28 -5.382 -0.253 -2.890 1.00 0.00 O ATOM 353 CB VAL A 28 -8.536 -0.167 -3.362 1.00 0.00 C ATOM 354 CG1 VAL A 28 -9.862 0.061 -2.653 1.00 0.00 C ATOM 355 CG2 VAL A 28 -8.725 -0.135 -4.872 1.00 0.00 C ATOM 0 H VAL A 28 -8.439 2.275 -4.170 1.00 0.00 H new ATOM 0 HA VAL A 28 -7.439 0.881 -1.827 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.161 -1.153 -3.088 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -10.583 -0.689 -2.979 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -9.717 -0.019 -1.576 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -10.238 1.055 -2.895 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.461 -0.885 -5.163 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.074 0.852 -5.174 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.775 -0.350 -5.362 1.00 0.00 H new ATOM 365 N ALA A 29 -5.813 1.093 -4.637 1.00 0.00 N ATOM 366 CA ALA A 29 -4.540 0.844 -5.290 1.00 0.00 C ATOM 367 C ALA A 29 -3.466 1.743 -4.701 1.00 0.00 C ATOM 368 O ALA A 29 -3.759 2.855 -4.265 1.00 0.00 O ATOM 369 CB ALA A 29 -4.661 1.069 -6.789 1.00 0.00 C ATOM 0 H ALA A 29 -6.425 1.734 -5.141 1.00 0.00 H new ATOM 0 HA ALA A 29 -4.256 -0.195 -5.121 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.699 0.878 -7.264 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.409 0.391 -7.199 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.962 2.099 -6.979 1.00 0.00 H new ATOM 375 N GLY A 30 -2.238 1.260 -4.682 1.00 0.00 N ATOM 376 CA GLY A 30 -1.143 2.036 -4.140 1.00 0.00 C ATOM 377 C GLY A 30 0.196 1.384 -4.408 1.00 0.00 C ATOM 378 O GLY A 30 0.362 0.692 -5.412 1.00 0.00 O ATOM 0 H GLY A 30 -1.976 0.339 -5.034 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.155 3.035 -4.576 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.280 2.156 -3.065 1.00 0.00 H new ATOM 382 N VAL A 31 1.146 1.590 -3.512 1.00 0.00 N ATOM 383 CA VAL A 31 2.472 1.011 -3.657 1.00 0.00 C ATOM 384 C VAL A 31 3.129 0.818 -2.289 1.00 0.00 C ATOM 385 O VAL A 31 2.909 1.608 -1.370 1.00 0.00 O ATOM 386 CB VAL A 31 3.369 1.889 -4.566 1.00 0.00 C ATOM 387 CG1 VAL A 31 3.642 3.246 -3.930 1.00 0.00 C ATOM 388 CG2 VAL A 31 4.673 1.175 -4.900 1.00 0.00 C ATOM 0 H VAL A 31 1.023 2.156 -2.673 1.00 0.00 H new ATOM 0 HA VAL A 31 2.360 0.036 -4.131 1.00 0.00 H new ATOM 0 HB VAL A 31 2.828 2.060 -5.497 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.274 3.838 -4.592 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.699 3.767 -3.766 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.149 3.105 -2.975 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.284 1.813 -5.539 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.215 0.958 -3.980 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.454 0.243 -5.421 1.00 0.00 H new ATOM 398 N CYS A 32 3.931 -0.233 -2.162 1.00 0.00 N ATOM 399 CA CYS A 32 4.627 -0.514 -0.912 1.00 0.00 C ATOM 400 C CYS A 32 5.650 0.581 -0.634 1.00 0.00 C ATOM 401 O CYS A 32 6.355 1.017 -1.545 1.00 0.00 O ATOM 402 CB CYS A 32 5.340 -1.863 -0.991 1.00 0.00 C ATOM 403 SG CYS A 32 4.318 -3.214 -1.657 1.00 0.00 S ATOM 0 H CYS A 32 4.115 -0.904 -2.908 1.00 0.00 H new ATOM 0 HA CYS A 32 3.894 -0.545 -0.106 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.229 -1.755 -1.613 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.681 -2.139 0.007 1.00 0.00 H new ATOM 408 N VAL A 33 5.727 1.024 0.612 1.00 0.00 N ATOM 409 CA VAL A 33 6.670 2.071 0.989 1.00 0.00 C ATOM 410 C VAL A 33 8.097 1.535 1.044 1.00 0.00 C ATOM 411 O VAL A 33 8.294 0.318 0.840 1.00 0.00 O ATOM 412 CB VAL A 33 6.312 2.698 2.351 1.00 0.00 C ATOM 413 CG1 VAL A 33 4.977 3.418 2.270 1.00 0.00 C ATOM 414 CG2 VAL A 33 6.289 1.640 3.443 1.00 0.00 C ATOM 415 OXT VAL A 33 9.023 2.330 1.299 1.00 0.00 O ATOM 0 H VAL A 33 5.150 0.677 1.379 1.00 0.00 H new ATOM 0 HA VAL A 33 6.604 2.841 0.220 1.00 0.00 H new ATOM 0 HB VAL A 33 7.081 3.428 2.605 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.740 3.855 3.240 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.034 4.208 1.521 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.198 2.709 1.991 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.034 2.105 4.395 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.545 0.882 3.199 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.271 1.174 3.519 1.00 0.00 H new TER 425 VAL A 33