USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 194 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 Set 1.1: A 8 ASN : amide:sc= -0.869! X(o=0.21!,f=0.21) USER MOD Set 1.2: A 12 SER OG : rot 87:sc= 1.08 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 1.02 (180deg=1.02) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 8.484 -2.722 0.939 1.00 0.00 N ATOM 9 CA CYS A 2 7.102 -2.363 1.199 1.00 0.00 C ATOM 10 C CYS A 2 6.836 -0.911 0.821 1.00 0.00 C ATOM 11 O CYS A 2 5.823 -0.601 0.206 1.00 0.00 O ATOM 12 CB CYS A 2 6.754 -2.599 2.667 1.00 0.00 C ATOM 13 SG CYS A 2 7.699 -1.574 3.833 1.00 0.00 S ATOM 0 HA CYS A 2 6.467 -2.999 0.582 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.691 -2.407 2.812 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.924 -3.649 2.904 1.00 0.00 H new ATOM 18 N ALA A 3 7.750 -0.026 1.208 1.00 0.00 N ATOM 19 CA ALA A 3 7.615 1.398 0.929 1.00 0.00 C ATOM 20 C ALA A 3 7.445 1.659 -0.561 1.00 0.00 C ATOM 21 O ALA A 3 8.185 1.120 -1.383 1.00 0.00 O ATOM 22 CB ALA A 3 8.818 2.156 1.467 1.00 0.00 C ATOM 0 H ALA A 3 8.597 -0.274 1.719 1.00 0.00 H new ATOM 0 HA ALA A 3 6.717 1.755 1.433 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.705 3.219 1.252 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.888 2.009 2.545 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.725 1.784 0.991 1.00 0.00 H new ATOM 28 N GLY A 4 6.465 2.483 -0.899 1.00 0.00 N ATOM 29 CA GLY A 4 6.213 2.801 -2.293 1.00 0.00 C ATOM 30 C GLY A 4 5.165 1.902 -2.928 1.00 0.00 C ATOM 31 O GLY A 4 4.616 2.233 -3.978 1.00 0.00 O ATOM 0 H GLY A 4 5.839 2.938 -0.235 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.888 3.839 -2.370 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.144 2.716 -2.853 1.00 0.00 H new ATOM 35 N LYS A 5 4.888 0.764 -2.292 1.00 0.00 N ATOM 36 CA LYS A 5 3.897 -0.185 -2.799 1.00 0.00 C ATOM 37 C LYS A 5 2.539 0.465 -2.963 1.00 0.00 C ATOM 38 O LYS A 5 2.146 1.293 -2.161 1.00 0.00 O ATOM 39 CB LYS A 5 3.734 -1.366 -1.850 1.00 0.00 C ATOM 40 CG LYS A 5 4.361 -2.646 -2.345 1.00 0.00 C ATOM 41 CD LYS A 5 3.961 -3.823 -1.467 1.00 0.00 C ATOM 42 CE LYS A 5 4.741 -5.083 -1.803 1.00 0.00 C ATOM 43 NZ LYS A 5 6.062 -5.116 -1.123 1.00 0.00 N ATOM 0 H LYS A 5 5.337 0.476 -1.423 1.00 0.00 H new ATOM 0 HA LYS A 5 4.264 -0.526 -3.767 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.174 -1.108 -0.887 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.671 -1.537 -1.679 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.052 -2.833 -3.373 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.446 -2.545 -2.352 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.124 -3.565 -0.421 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.895 -4.016 -1.585 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.160 -5.958 -1.511 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.886 -5.143 -2.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.562 -5.991 -1.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.627 -4.295 -1.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.923 -5.085 -0.093 1.00 0.00 H new ATOM 57 N SER A 6 1.814 0.062 -3.980 1.00 0.00 N ATOM 58 CA SER A 6 0.481 0.593 -4.200 1.00 0.00 C ATOM 59 C SER A 6 -0.483 -0.068 -3.218 1.00 0.00 C ATOM 60 O SER A 6 -0.339 -1.253 -2.918 1.00 0.00 O ATOM 61 CB SER A 6 0.052 0.344 -5.640 1.00 0.00 C ATOM 62 OG SER A 6 1.094 0.693 -6.538 1.00 0.00 O ATOM 0 H SER A 6 2.119 -0.628 -4.667 1.00 0.00 H new ATOM 0 HA SER A 6 0.475 1.670 -4.031 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.212 -0.706 -5.770 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.841 0.927 -5.866 1.00 0.00 H new ATOM 0 HG SER A 6 0.802 0.525 -7.458 1.00 0.00 H new ATOM 68 N CYS A 7 -1.436 0.693 -2.695 1.00 0.00 N ATOM 69 CA CYS A 7 -2.379 0.156 -1.726 1.00 0.00 C ATOM 70 C CYS A 7 -3.615 1.035 -1.621 1.00 0.00 C ATOM 71 O CYS A 7 -3.709 2.082 -2.265 1.00 0.00 O ATOM 72 CB CYS A 7 -1.703 0.048 -0.351 1.00 0.00 C ATOM 73 SG CYS A 7 -1.426 1.642 0.489 1.00 0.00 S ATOM 0 H CYS A 7 -1.575 1.677 -2.924 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.690 -0.833 -2.062 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.316 -0.584 0.291 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.744 -0.455 -0.471 1.00 0.00 H new ATOM 78 N ASN A 8 -4.562 0.601 -0.801 1.00 0.00 N ATOM 79 CA ASN A 8 -5.800 1.338 -0.586 1.00 0.00 C ATOM 80 C ASN A 8 -6.375 1.012 0.783 1.00 0.00 C ATOM 81 O ASN A 8 -6.247 -0.112 1.273 1.00 0.00 O ATOM 82 CB ASN A 8 -6.861 1.042 -1.661 1.00 0.00 C ATOM 83 CG ASN A 8 -6.520 -0.132 -2.559 1.00 0.00 C ATOM 84 OD1 ASN A 8 -5.889 0.033 -3.599 1.00 0.00 O ATOM 85 ND2 ASN A 8 -6.913 -1.322 -2.144 1.00 0.00 N ATOM 0 H ASN A 8 -4.495 -0.267 -0.269 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.547 2.396 -0.649 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.815 0.846 -1.171 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -6.996 1.931 -2.278 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.694 -2.152 -2.695 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.436 -1.411 -1.273 1.00 0.00 H new ATOM 92 N ILE A 9 -7.008 2.012 1.388 1.00 0.00 N ATOM 93 CA ILE A 9 -7.623 1.884 2.713 1.00 0.00 C ATOM 94 C ILE A 9 -8.711 0.799 2.727 1.00 0.00 C ATOM 95 O ILE A 9 -9.159 0.368 3.786 1.00 0.00 O ATOM 96 CB ILE A 9 -8.222 3.240 3.169 1.00 0.00 C ATOM 97 CG1 ILE A 9 -7.173 4.351 3.047 1.00 0.00 C ATOM 98 CG2 ILE A 9 -8.737 3.165 4.603 1.00 0.00 C ATOM 99 CD1 ILE A 9 -5.922 4.108 3.867 1.00 0.00 C ATOM 0 H ILE A 9 -7.112 2.939 0.975 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.839 1.587 3.410 1.00 0.00 H new ATOM 0 HB ILE A 9 -9.065 3.469 2.517 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.893 4.459 1.999 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.621 5.295 3.357 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -9.150 4.131 4.892 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -9.513 2.403 4.671 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.916 2.907 5.272 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.229 4.938 3.728 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.187 4.030 4.921 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.449 3.181 3.543 1.00 0.00 H new ATOM 111 N LEU A 10 -9.115 0.357 1.536 1.00 0.00 N ATOM 112 CA LEU A 10 -10.133 -0.683 1.385 1.00 0.00 C ATOM 113 C LEU A 10 -9.786 -1.937 2.189 1.00 0.00 C ATOM 114 O LEU A 10 -10.673 -2.679 2.604 1.00 0.00 O ATOM 115 CB LEU A 10 -10.285 -1.052 -0.092 1.00 0.00 C ATOM 116 CG LEU A 10 -10.801 0.069 -0.993 1.00 0.00 C ATOM 117 CD1 LEU A 10 -10.659 -0.318 -2.455 1.00 0.00 C ATOM 118 CD2 LEU A 10 -12.253 0.390 -0.666 1.00 0.00 C ATOM 0 H LEU A 10 -8.747 0.708 0.652 1.00 0.00 H new ATOM 0 HA LEU A 10 -11.072 -0.284 1.769 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -9.317 -1.383 -0.469 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -10.964 -1.901 -0.170 1.00 0.00 H new ATOM 0 HG LEU A 10 -10.202 0.961 -0.812 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.031 0.491 -3.083 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -9.609 -0.501 -2.683 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -11.235 -1.223 -2.650 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -12.604 1.191 -1.317 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -12.866 -0.498 -0.820 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -12.330 0.708 0.374 1.00 0.00 H new ATOM 130 N GLY A 11 -8.494 -2.173 2.400 1.00 0.00 N ATOM 131 CA GLY A 11 -8.071 -3.339 3.153 1.00 0.00 C ATOM 132 C GLY A 11 -7.733 -4.506 2.253 1.00 0.00 C ATOM 133 O GLY A 11 -7.059 -5.445 2.668 1.00 0.00 O ATOM 0 H GLY A 11 -7.736 -1.580 2.064 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.200 -3.084 3.757 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.863 -3.631 3.843 1.00 0.00 H new ATOM 137 N SER A 12 -8.205 -4.436 1.018 1.00 0.00 N ATOM 138 CA SER A 12 -7.961 -5.475 0.033 1.00 0.00 C ATOM 139 C SER A 12 -6.499 -5.485 -0.382 1.00 0.00 C ATOM 140 O SER A 12 -5.913 -6.536 -0.631 1.00 0.00 O ATOM 141 CB SER A 12 -8.846 -5.236 -1.190 1.00 0.00 C ATOM 142 OG SER A 12 -8.698 -3.904 -1.665 1.00 0.00 O ATOM 0 H SER A 12 -8.767 -3.658 0.672 1.00 0.00 H new ATOM 0 HA SER A 12 -8.201 -6.442 0.475 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.582 -5.940 -1.979 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.889 -5.422 -0.932 1.00 0.00 H new ATOM 0 HG SER A 12 -7.940 -3.860 -2.284 1.00 0.00 H new ATOM 148 N ASP A 13 -5.933 -4.291 -0.470 1.00 0.00 N ATOM 149 CA ASP A 13 -4.557 -4.115 -0.884 1.00 0.00 C ATOM 150 C ASP A 13 -3.786 -3.287 0.135 1.00 0.00 C ATOM 151 O ASP A 13 -3.392 -2.172 -0.160 1.00 0.00 O ATOM 152 CB ASP A 13 -4.526 -3.400 -2.238 1.00 0.00 C ATOM 153 CG ASP A 13 -5.392 -4.087 -3.277 1.00 0.00 C ATOM 154 OD1 ASP A 13 -4.938 -5.078 -3.877 1.00 0.00 O ATOM 155 OD2 ASP A 13 -6.556 -3.646 -3.455 1.00 0.00 O ATOM 0 H ASP A 13 -6.418 -3.420 -0.256 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.089 -5.096 -0.962 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.864 -2.372 -2.110 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.498 -3.355 -2.598 1.00 0.00 H new ATOM 160 N PRO A 14 -3.578 -3.797 1.358 1.00 0.00 N ATOM 161 CA PRO A 14 -2.847 -3.067 2.392 1.00 0.00 C ATOM 162 C PRO A 14 -1.332 -3.108 2.154 1.00 0.00 C ATOM 163 O PRO A 14 -0.866 -2.779 1.068 1.00 0.00 O ATOM 164 CB PRO A 14 -3.259 -3.793 3.669 1.00 0.00 C ATOM 165 CG PRO A 14 -3.478 -5.191 3.236 1.00 0.00 C ATOM 166 CD PRO A 14 -4.042 -5.109 1.840 1.00 0.00 C ATOM 0 HA PRO A 14 -3.078 -2.002 2.419 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.483 -3.729 4.432 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.164 -3.362 4.098 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.545 -5.754 3.248 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.168 -5.704 3.906 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.676 -5.920 1.211 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.130 -5.174 1.842 1.00 0.00 H new ATOM 174 N CYS A 15 -0.563 -3.488 3.162 1.00 0.00 N ATOM 175 CA CYS A 15 0.884 -3.526 3.027 1.00 0.00 C ATOM 176 C CYS A 15 1.497 -4.719 3.732 1.00 0.00 C ATOM 177 O CYS A 15 0.835 -5.394 4.524 1.00 0.00 O ATOM 178 CB CYS A 15 1.479 -2.251 3.608 1.00 0.00 C ATOM 179 SG CYS A 15 0.901 -0.749 2.777 1.00 0.00 S ATOM 0 H CYS A 15 -0.914 -3.773 4.077 1.00 0.00 H new ATOM 0 HA CYS A 15 1.110 -3.612 1.964 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.229 -2.191 4.667 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.566 -2.301 3.539 1.00 0.00 H new ATOM 184 N ASP A 16 2.776 -4.948 3.444 1.00 0.00 N ATOM 185 CA ASP A 16 3.534 -6.032 4.051 1.00 0.00 C ATOM 186 C ASP A 16 3.543 -5.841 5.562 1.00 0.00 C ATOM 187 O ASP A 16 3.538 -4.703 6.040 1.00 0.00 O ATOM 188 CB ASP A 16 4.977 -6.046 3.523 1.00 0.00 C ATOM 189 CG ASP A 16 5.065 -6.048 2.005 1.00 0.00 C ATOM 190 OD1 ASP A 16 4.630 -7.027 1.374 1.00 0.00 O ATOM 191 OD2 ASP A 16 5.574 -5.058 1.435 1.00 0.00 O ATOM 0 H ASP A 16 3.313 -4.386 2.783 1.00 0.00 H new ATOM 0 HA ASP A 16 3.066 -6.983 3.796 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.506 -5.174 3.909 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.489 -6.927 3.910 1.00 0.00 H new ATOM 196 N ALA A 17 3.529 -6.942 6.303 1.00 0.00 N ATOM 197 CA ALA A 17 3.512 -6.890 7.763 1.00 0.00 C ATOM 198 C ALA A 17 4.596 -5.965 8.310 1.00 0.00 C ATOM 199 O ALA A 17 5.781 -6.143 8.031 1.00 0.00 O ATOM 200 CB ALA A 17 3.670 -8.290 8.340 1.00 0.00 C ATOM 0 H ALA A 17 3.529 -7.886 5.917 1.00 0.00 H new ATOM 0 HA ALA A 17 2.548 -6.482 8.069 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.656 -8.239 9.429 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.850 -8.920 7.996 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.618 -8.715 8.009 1.00 0.00 H new ATOM 206 N GLY A 18 4.173 -4.973 9.085 1.00 0.00 N ATOM 207 CA GLY A 18 5.103 -4.023 9.657 1.00 0.00 C ATOM 208 C GLY A 18 4.985 -2.651 9.021 1.00 0.00 C ATOM 209 O GLY A 18 5.100 -1.631 9.699 1.00 0.00 O ATOM 0 H GLY A 18 3.196 -4.811 9.327 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.923 -3.941 10.729 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.121 -4.393 9.532 1.00 0.00 H new ATOM 213 N CYS A 19 4.755 -2.629 7.718 1.00 0.00 N ATOM 214 CA CYS A 19 4.623 -1.379 6.985 1.00 0.00 C ATOM 215 C CYS A 19 3.160 -0.945 6.926 1.00 0.00 C ATOM 216 O CYS A 19 2.255 -1.773 7.047 1.00 0.00 O ATOM 217 CB CYS A 19 5.222 -1.540 5.593 1.00 0.00 C ATOM 218 SG CYS A 19 6.948 -2.133 5.627 1.00 0.00 S ATOM 0 H CYS A 19 4.655 -3.466 7.144 1.00 0.00 H new ATOM 0 HA CYS A 19 5.171 -0.592 7.503 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.614 -2.240 5.020 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.182 -0.583 5.073 1.00 0.00 H new ATOM 223 N PHE A 20 2.924 0.353 6.775 1.00 0.00 N ATOM 224 CA PHE A 20 1.561 0.872 6.749 1.00 0.00 C ATOM 225 C PHE A 20 1.167 1.427 5.387 1.00 0.00 C ATOM 226 O PHE A 20 2.008 1.916 4.630 1.00 0.00 O ATOM 227 CB PHE A 20 1.371 1.941 7.835 1.00 0.00 C ATOM 228 CG PHE A 20 2.273 3.140 7.719 1.00 0.00 C ATOM 229 CD1 PHE A 20 1.931 4.210 6.906 1.00 0.00 C ATOM 230 CD2 PHE A 20 3.448 3.211 8.451 1.00 0.00 C ATOM 231 CE1 PHE A 20 2.747 5.321 6.818 1.00 0.00 C ATOM 232 CE2 PHE A 20 4.267 4.320 8.369 1.00 0.00 C ATOM 233 CZ PHE A 20 3.916 5.376 7.552 1.00 0.00 C ATOM 0 H PHE A 20 3.651 1.060 6.670 1.00 0.00 H new ATOM 0 HA PHE A 20 0.901 0.029 6.952 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.336 2.281 7.810 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.531 1.479 8.809 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.015 4.174 6.335 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.726 2.389 9.093 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.472 6.145 6.177 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.181 4.361 8.943 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.555 6.244 7.487 1.00 0.00 H new ATOM 243 N CYS A 21 -0.129 1.355 5.103 1.00 0.00 N ATOM 244 CA CYS A 21 -0.688 1.862 3.858 1.00 0.00 C ATOM 245 C CYS A 21 -1.102 3.318 4.057 1.00 0.00 C ATOM 246 O CYS A 21 -1.993 3.611 4.856 1.00 0.00 O ATOM 247 CB CYS A 21 -1.899 1.004 3.431 1.00 0.00 C ATOM 248 SG CYS A 21 -2.803 1.649 1.983 1.00 0.00 S ATOM 0 H CYS A 21 -0.820 0.943 5.730 1.00 0.00 H new ATOM 0 HA CYS A 21 0.060 1.806 3.068 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.554 -0.006 3.209 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.589 0.927 4.271 1.00 0.00 H new ATOM 253 N LEU A 22 -0.443 4.227 3.351 1.00 0.00 N ATOM 254 CA LEU A 22 -0.740 5.646 3.473 1.00 0.00 C ATOM 255 C LEU A 22 -1.601 6.113 2.305 1.00 0.00 C ATOM 256 O LEU A 22 -1.212 5.975 1.148 1.00 0.00 O ATOM 257 CB LEU A 22 0.561 6.450 3.519 1.00 0.00 C ATOM 258 CG LEU A 22 0.400 7.940 3.817 1.00 0.00 C ATOM 259 CD1 LEU A 22 -0.126 8.147 5.229 1.00 0.00 C ATOM 260 CD2 LEU A 22 1.725 8.663 3.627 1.00 0.00 C ATOM 0 H LEU A 22 0.300 4.006 2.688 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.293 5.808 4.398 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.212 6.013 4.277 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.070 6.341 2.561 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.324 8.358 3.118 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.235 9.214 5.424 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.095 7.659 5.331 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.574 7.717 5.945 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.595 9.724 3.843 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.469 8.243 4.304 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.062 8.541 2.598 1.00 0.00 H new ATOM 272 N PRO A 23 -2.785 6.671 2.592 1.00 0.00 N ATOM 273 CA PRO A 23 -3.700 7.154 1.557 1.00 0.00 C ATOM 274 C PRO A 23 -3.157 8.368 0.805 1.00 0.00 C ATOM 275 O PRO A 23 -2.705 9.342 1.406 1.00 0.00 O ATOM 276 CB PRO A 23 -4.963 7.529 2.335 1.00 0.00 C ATOM 277 CG PRO A 23 -4.495 7.788 3.726 1.00 0.00 C ATOM 278 CD PRO A 23 -3.326 6.870 3.948 1.00 0.00 C ATOM 0 HA PRO A 23 -3.865 6.400 0.788 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.442 8.411 1.909 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -5.697 6.723 2.309 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -4.202 8.830 3.851 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -5.288 7.591 4.447 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -2.587 7.315 4.614 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -3.636 5.927 4.399 1.00 0.00 H new ATOM 286 N VAL A 24 -3.222 8.297 -0.516 1.00 0.00 N ATOM 287 CA VAL A 24 -2.764 9.376 -1.376 1.00 0.00 C ATOM 288 C VAL A 24 -3.965 10.186 -1.857 1.00 0.00 C ATOM 289 O VAL A 24 -3.833 11.318 -2.319 1.00 0.00 O ATOM 290 CB VAL A 24 -1.968 8.835 -2.592 1.00 0.00 C ATOM 291 CG1 VAL A 24 -2.890 8.280 -3.670 1.00 0.00 C ATOM 292 CG2 VAL A 24 -1.052 9.909 -3.159 1.00 0.00 C ATOM 0 H VAL A 24 -3.593 7.492 -1.020 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.094 10.013 -0.798 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.351 8.009 -2.238 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.293 7.911 -4.504 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.481 7.463 -3.257 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -3.556 9.069 -4.021 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.504 9.507 -4.011 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.648 10.763 -3.481 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.347 10.228 -2.392 1.00 0.00 H new ATOM 302 N GLY A 25 -5.141 9.581 -1.744 1.00 0.00 N ATOM 303 CA GLY A 25 -6.359 10.233 -2.168 1.00 0.00 C ATOM 304 C GLY A 25 -7.519 9.951 -1.236 1.00 0.00 C ATOM 305 O GLY A 25 -7.385 10.062 -0.021 1.00 0.00 O ATOM 0 H GLY A 25 -5.270 8.644 -1.363 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.192 11.309 -2.221 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.615 9.900 -3.174 1.00 0.00 H new ATOM 309 N ILE A 26 -8.659 9.584 -1.808 1.00 0.00 N ATOM 310 CA ILE A 26 -9.854 9.290 -1.021 1.00 0.00 C ATOM 311 C ILE A 26 -9.757 7.928 -0.353 1.00 0.00 C ATOM 312 O ILE A 26 -10.250 7.726 0.753 1.00 0.00 O ATOM 313 CB ILE A 26 -11.131 9.343 -1.883 1.00 0.00 C ATOM 314 CG1 ILE A 26 -10.963 8.509 -3.160 1.00 0.00 C ATOM 315 CG2 ILE A 26 -11.474 10.785 -2.218 1.00 0.00 C ATOM 316 CD1 ILE A 26 -12.216 8.431 -4.008 1.00 0.00 C ATOM 0 H ILE A 26 -8.783 9.482 -2.815 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.916 10.061 -0.253 1.00 0.00 H new ATOM 0 HB ILE A 26 -11.955 8.914 -1.312 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.157 8.935 -3.758 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -10.657 7.499 -2.886 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -12.377 10.812 -2.827 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -11.641 11.343 -1.297 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.650 11.236 -2.771 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -12.019 7.825 -4.893 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -13.020 7.977 -3.429 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -12.511 9.435 -4.314 1.00 0.00 H new ATOM 328 N VAL A 27 -9.125 6.998 -1.042 1.00 0.00 N ATOM 329 CA VAL A 27 -8.965 5.651 -0.526 1.00 0.00 C ATOM 330 C VAL A 27 -7.670 5.026 -1.034 1.00 0.00 C ATOM 331 O VAL A 27 -7.038 4.234 -0.336 1.00 0.00 O ATOM 332 CB VAL A 27 -10.173 4.753 -0.893 1.00 0.00 C ATOM 333 CG1 VAL A 27 -10.304 4.582 -2.401 1.00 0.00 C ATOM 334 CG2 VAL A 27 -10.070 3.403 -0.201 1.00 0.00 C ATOM 0 H VAL A 27 -8.713 7.150 -1.963 1.00 0.00 H new ATOM 0 HA VAL A 27 -8.917 5.723 0.561 1.00 0.00 H new ATOM 0 HB VAL A 27 -11.076 5.251 -0.540 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.162 3.946 -2.622 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.445 5.557 -2.867 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.399 4.120 -2.795 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -10.928 2.788 -0.473 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.153 2.903 -0.513 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.055 3.548 0.879 1.00 0.00 H new ATOM 344 N ALA A 28 -7.271 5.394 -2.247 1.00 0.00 N ATOM 345 CA ALA A 28 -6.044 4.875 -2.836 1.00 0.00 C ATOM 346 C ALA A 28 -4.836 5.506 -2.167 1.00 0.00 C ATOM 347 O ALA A 28 -4.908 6.647 -1.712 1.00 0.00 O ATOM 348 CB ALA A 28 -6.012 5.146 -4.331 1.00 0.00 C ATOM 0 H ALA A 28 -7.780 6.049 -2.840 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.015 3.797 -2.679 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -5.088 4.751 -4.753 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.864 4.661 -4.807 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -6.061 6.221 -4.507 1.00 0.00 H new ATOM 354 N GLY A 29 -3.739 4.771 -2.109 1.00 0.00 N ATOM 355 CA GLY A 29 -2.533 5.278 -1.496 1.00 0.00 C ATOM 356 C GLY A 29 -1.335 4.413 -1.804 1.00 0.00 C ATOM 357 O GLY A 29 -1.345 3.654 -2.777 1.00 0.00 O ATOM 0 H GLY A 29 -3.663 3.824 -2.479 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.347 6.293 -1.847 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.671 5.334 -0.416 1.00 0.00 H new ATOM 361 N VAL A 30 -0.314 4.512 -0.970 1.00 0.00 N ATOM 362 CA VAL A 30 0.898 3.724 -1.136 1.00 0.00 C ATOM 363 C VAL A 30 1.493 3.352 0.213 1.00 0.00 C ATOM 364 O VAL A 30 1.326 4.064 1.205 1.00 0.00 O ATOM 365 CB VAL A 30 1.991 4.434 -1.968 1.00 0.00 C ATOM 366 CG1 VAL A 30 1.555 4.629 -3.413 1.00 0.00 C ATOM 367 CG2 VAL A 30 2.378 5.766 -1.339 1.00 0.00 C ATOM 0 H VAL A 30 -0.300 5.136 -0.163 1.00 0.00 H new ATOM 0 HA VAL A 30 0.586 2.834 -1.682 1.00 0.00 H new ATOM 0 HB VAL A 30 2.869 3.788 -1.970 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.348 5.131 -3.968 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.353 3.658 -3.866 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.651 5.238 -3.441 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.148 6.244 -1.944 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.502 6.413 -1.289 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.761 5.596 -0.333 1.00 0.00 H new ATOM 377 N CYS A 31 2.178 2.228 0.235 1.00 0.00 N ATOM 378 CA CYS A 31 2.805 1.728 1.434 1.00 0.00 C ATOM 379 C CYS A 31 4.014 2.555 1.822 1.00 0.00 C ATOM 380 O CYS A 31 4.714 3.098 0.970 1.00 0.00 O ATOM 381 CB CYS A 31 3.223 0.288 1.219 1.00 0.00 C ATOM 382 SG CYS A 31 1.826 -0.838 0.983 1.00 0.00 S ATOM 0 H CYS A 31 2.314 1.635 -0.584 1.00 0.00 H new ATOM 0 HA CYS A 31 2.081 1.794 2.246 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.876 0.233 0.348 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.808 -0.045 2.077 1.00 0.00 H new ATOM 387 N VAL A 32 4.256 2.647 3.114 1.00 0.00 N ATOM 388 CA VAL A 32 5.382 3.402 3.631 1.00 0.00 C ATOM 389 C VAL A 32 6.093 2.601 4.714 1.00 0.00 C ATOM 390 O VAL A 32 5.486 1.727 5.339 1.00 0.00 O ATOM 391 CB VAL A 32 4.922 4.741 4.228 1.00 0.00 C ATOM 392 CG1 VAL A 32 6.110 5.583 4.661 1.00 0.00 C ATOM 393 CG2 VAL A 32 4.035 5.504 3.258 1.00 0.00 C ATOM 0 H VAL A 32 3.683 2.204 3.832 1.00 0.00 H new ATOM 0 HA VAL A 32 6.061 3.597 2.801 1.00 0.00 H new ATOM 0 HB VAL A 32 4.327 4.520 5.114 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.755 6.525 5.080 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.683 5.043 5.415 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.746 5.786 3.799 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.727 6.446 3.711 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.588 5.706 2.341 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.153 4.908 3.026 1.00 0.00 H new