USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 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 Set 1.1: A 28 LYS NZ :NH3+ -176:sc= 0.907 (180deg=-0.405) USER MOD Set 1.2: A 29 ASN : amide:sc= -0.0143 K(o=0.89,f=-11!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.195 (180deg=-0.195) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0319 USER MOD Single : A 13 LYS NZ :NH3+ -120:sc= 1.09 (180deg=-0.336) USER MOD Single : A 15 TYR OH : rot -144:sc= 1.19 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.245 4.608 -1.343 1.00 0.00 N ATOM 2 CA GLY A 1 -7.733 5.925 -1.050 1.00 0.00 C ATOM 3 C GLY A 1 -7.309 6.099 0.391 1.00 0.00 C ATOM 4 O GLY A 1 -6.623 7.061 0.724 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.517 4.556 -2.345 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.881 6.128 -1.699 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.497 6.665 -1.288 1.00 0.00 H new ATOM 8 N LEU A 2 -7.680 5.171 1.243 1.00 0.00 N ATOM 9 CA LEU A 2 -7.394 5.283 2.663 1.00 0.00 C ATOM 10 C LEU A 2 -6.423 4.192 3.098 1.00 0.00 C ATOM 11 O LEU A 2 -6.353 3.138 2.466 1.00 0.00 O ATOM 12 CB LEU A 2 -8.699 5.194 3.470 1.00 0.00 C ATOM 13 CG LEU A 2 -9.768 6.247 3.147 1.00 0.00 C ATOM 14 CD1 LEU A 2 -10.985 6.060 4.036 1.00 0.00 C ATOM 15 CD2 LEU A 2 -9.208 7.659 3.288 1.00 0.00 C ATOM 0 H LEU A 2 -8.184 4.324 0.980 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.929 6.251 2.853 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.132 4.206 3.313 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.453 5.269 4.529 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.074 6.111 2.110 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.733 6.815 3.793 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.405 5.068 3.873 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.692 6.163 5.081 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.987 8.384 3.053 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.864 7.814 4.311 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.372 7.789 2.601 1.00 0.00 H new ATOM 27 N PRO A 3 -5.624 4.422 4.151 1.00 0.00 N ATOM 28 CA PRO A 3 -4.696 3.421 4.645 1.00 0.00 C ATOM 29 C PRO A 3 -5.437 2.313 5.396 1.00 0.00 C ATOM 30 O PRO A 3 -5.650 2.379 6.602 1.00 0.00 O ATOM 31 CB PRO A 3 -3.758 4.203 5.570 1.00 0.00 C ATOM 32 CG PRO A 3 -4.563 5.378 6.027 1.00 0.00 C ATOM 33 CD PRO A 3 -5.557 5.678 4.937 1.00 0.00 C ATOM 0 HA PRO A 3 -4.154 2.917 3.845 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.435 3.593 6.413 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.858 4.521 5.044 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -5.073 5.155 6.964 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -3.920 6.239 6.211 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.531 5.943 5.348 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -5.232 6.517 4.321 1.00 0.00 H new ATOM 41 N ILE A 4 -5.907 1.349 4.659 1.00 0.00 N ATOM 42 CA ILE A 4 -6.670 0.260 5.235 1.00 0.00 C ATOM 43 C ILE A 4 -5.817 -1.004 5.326 1.00 0.00 C ATOM 44 O ILE A 4 -5.932 -1.776 6.275 1.00 0.00 O ATOM 45 CB ILE A 4 -7.940 -0.028 4.375 1.00 0.00 C ATOM 46 CG1 ILE A 4 -8.807 1.240 4.204 1.00 0.00 C ATOM 47 CG2 ILE A 4 -8.770 -1.172 4.948 1.00 0.00 C ATOM 48 CD1 ILE A 4 -9.329 1.838 5.503 1.00 0.00 C ATOM 0 H ILE A 4 -5.778 1.288 3.649 1.00 0.00 H new ATOM 0 HA ILE A 4 -6.976 0.554 6.239 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.588 -0.336 3.390 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -8.220 1.996 3.683 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -9.656 0.999 3.565 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.644 -1.338 4.318 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -8.167 -2.079 4.979 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.093 -0.917 5.957 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -9.926 2.723 5.282 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.947 1.103 6.019 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.489 2.116 6.139 1.00 0.00 H new ATOM 60 N CYS A 5 -4.933 -1.172 4.361 1.00 0.00 N ATOM 61 CA CYS A 5 -4.131 -2.385 4.237 1.00 0.00 C ATOM 62 C CYS A 5 -3.151 -2.581 5.394 1.00 0.00 C ATOM 63 O CYS A 5 -2.874 -3.713 5.787 1.00 0.00 O ATOM 64 CB CYS A 5 -3.386 -2.370 2.913 1.00 0.00 C ATOM 65 SG CYS A 5 -4.468 -2.064 1.487 1.00 0.00 S ATOM 0 H CYS A 5 -4.747 -0.475 3.639 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.820 -3.229 4.272 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.614 -1.601 2.947 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.879 -3.325 2.778 1.00 0.00 H new ATOM 70 N GLY A 6 -2.601 -1.498 5.919 1.00 0.00 N ATOM 71 CA GLY A 6 -1.662 -1.609 7.031 1.00 0.00 C ATOM 72 C GLY A 6 -0.247 -1.928 6.587 1.00 0.00 C ATOM 73 O GLY A 6 0.725 -1.515 7.232 1.00 0.00 O ATOM 0 H GLY A 6 -2.782 -0.546 5.602 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.658 -0.673 7.590 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.006 -2.387 7.713 1.00 0.00 H new ATOM 77 N GLU A 7 -0.136 -2.683 5.519 1.00 0.00 N ATOM 78 CA GLU A 7 1.136 -3.037 4.935 1.00 0.00 C ATOM 79 C GLU A 7 1.775 -1.859 4.245 1.00 0.00 C ATOM 80 O GLU A 7 1.149 -0.796 4.055 1.00 0.00 O ATOM 81 CB GLU A 7 0.997 -4.196 3.963 1.00 0.00 C ATOM 82 CG GLU A 7 0.550 -5.475 4.612 1.00 0.00 C ATOM 83 CD GLU A 7 1.481 -5.923 5.711 1.00 0.00 C ATOM 84 OE1 GLU A 7 2.483 -6.592 5.415 1.00 0.00 O ATOM 85 OE2 GLU A 7 1.227 -5.625 6.897 1.00 0.00 O ATOM 0 H GLU A 7 -0.938 -3.074 5.025 1.00 0.00 H new ATOM 0 HA GLU A 7 1.784 -3.349 5.754 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.283 -3.924 3.186 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.955 -4.364 3.471 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.451 -5.340 5.021 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.483 -6.258 3.856 1.00 0.00 H new ATOM 92 N THR A 8 2.995 -2.042 3.852 1.00 0.00 N ATOM 93 CA THR A 8 3.751 -0.980 3.249 1.00 0.00 C ATOM 94 C THR A 8 4.472 -1.442 1.976 1.00 0.00 C ATOM 95 O THR A 8 4.747 -2.633 1.792 1.00 0.00 O ATOM 96 CB THR A 8 4.745 -0.353 4.263 1.00 0.00 C ATOM 97 OG1 THR A 8 5.438 -1.369 4.978 1.00 0.00 O ATOM 98 CG2 THR A 8 4.036 0.563 5.245 1.00 0.00 C ATOM 0 H THR A 8 3.498 -2.925 3.937 1.00 0.00 H new ATOM 0 HA THR A 8 3.042 -0.207 2.953 1.00 0.00 H new ATOM 0 HB THR A 8 5.459 0.240 3.692 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.061 -0.956 5.611 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.763 0.984 5.940 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.545 1.370 4.701 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.291 -0.006 5.801 1.00 0.00 H new ATOM 106 N CYS A 9 4.769 -0.506 1.112 1.00 0.00 N ATOM 107 CA CYS A 9 5.435 -0.792 -0.139 1.00 0.00 C ATOM 108 C CYS A 9 6.938 -0.695 0.033 1.00 0.00 C ATOM 109 O CYS A 9 7.566 0.208 -0.518 1.00 0.00 O ATOM 110 CB CYS A 9 5.024 0.197 -1.230 1.00 0.00 C ATOM 111 SG CYS A 9 3.280 0.207 -1.722 1.00 0.00 S ATOM 0 H CYS A 9 4.556 0.481 1.254 1.00 0.00 H new ATOM 0 HA CYS A 9 5.144 -1.800 -0.433 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.286 1.200 -0.893 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.624 -0.009 -2.116 1.00 0.00 H new ATOM 116 N LEU A 10 7.521 -1.599 0.801 1.00 0.00 N ATOM 117 CA LEU A 10 8.979 -1.567 1.018 1.00 0.00 C ATOM 118 C LEU A 10 9.709 -1.918 -0.282 1.00 0.00 C ATOM 119 O LEU A 10 10.857 -1.524 -0.508 1.00 0.00 O ATOM 120 CB LEU A 10 9.470 -2.551 2.118 1.00 0.00 C ATOM 121 CG LEU A 10 8.864 -2.476 3.532 1.00 0.00 C ATOM 122 CD1 LEU A 10 8.753 -1.052 4.045 1.00 0.00 C ATOM 123 CD2 LEU A 10 7.553 -3.242 3.641 1.00 0.00 C ATOM 0 H LEU A 10 7.031 -2.354 1.281 1.00 0.00 H new ATOM 0 HA LEU A 10 9.205 -0.553 1.349 1.00 0.00 H new ATOM 0 HB2 LEU A 10 9.307 -3.563 1.747 1.00 0.00 H new ATOM 0 HB3 LEU A 10 10.547 -2.418 2.217 1.00 0.00 H new ATOM 0 HG LEU A 10 9.568 -2.979 4.194 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.320 -1.058 5.045 1.00 0.00 H new ATOM 0 HD12 LEU A 10 9.744 -0.600 4.082 1.00 0.00 H new ATOM 0 HD13 LEU A 10 8.115 -0.473 3.377 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.166 -3.159 4.657 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.829 -2.825 2.941 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.724 -4.292 3.403 1.00 0.00 H new ATOM 135 N LEU A 11 9.032 -2.673 -1.122 1.00 0.00 N ATOM 136 CA LEU A 11 9.577 -3.120 -2.394 1.00 0.00 C ATOM 137 C LEU A 11 9.315 -2.080 -3.483 1.00 0.00 C ATOM 138 O LEU A 11 9.721 -2.247 -4.627 1.00 0.00 O ATOM 139 CB LEU A 11 8.915 -4.448 -2.788 1.00 0.00 C ATOM 140 CG LEU A 11 9.041 -5.596 -1.775 1.00 0.00 C ATOM 141 CD1 LEU A 11 8.226 -6.796 -2.220 1.00 0.00 C ATOM 142 CD2 LEU A 11 10.496 -5.993 -1.585 1.00 0.00 C ATOM 0 H LEU A 11 8.082 -2.998 -0.943 1.00 0.00 H new ATOM 0 HA LEU A 11 10.654 -3.255 -2.290 1.00 0.00 H new ATOM 0 HB2 LEU A 11 7.856 -4.263 -2.966 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.344 -4.777 -3.734 1.00 0.00 H new ATOM 0 HG LEU A 11 8.651 -5.244 -0.820 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.329 -7.597 -1.489 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.177 -6.513 -2.302 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.586 -7.141 -3.189 1.00 0.00 H new ATOM 0 HD21 LEU A 11 10.560 -6.807 -0.863 1.00 0.00 H new ATOM 0 HD22 LEU A 11 10.912 -6.320 -2.538 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.062 -5.137 -1.217 1.00 0.00 H new ATOM 154 N GLY A 12 8.622 -1.013 -3.113 1.00 0.00 N ATOM 155 CA GLY A 12 8.222 0.002 -4.077 1.00 0.00 C ATOM 156 C GLY A 12 6.868 -0.326 -4.656 1.00 0.00 C ATOM 157 O GLY A 12 6.212 0.509 -5.276 1.00 0.00 O ATOM 0 H GLY A 12 8.326 -0.828 -2.155 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.191 0.979 -3.594 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.961 0.065 -4.876 1.00 0.00 H new ATOM 161 N LYS A 13 6.460 -1.538 -4.411 1.00 0.00 N ATOM 162 CA LYS A 13 5.225 -2.095 -4.856 1.00 0.00 C ATOM 163 C LYS A 13 4.593 -2.768 -3.657 1.00 0.00 C ATOM 164 O LYS A 13 5.314 -3.262 -2.779 1.00 0.00 O ATOM 165 CB LYS A 13 5.526 -3.130 -5.962 1.00 0.00 C ATOM 166 CG LYS A 13 4.330 -3.919 -6.502 1.00 0.00 C ATOM 167 CD LYS A 13 3.303 -3.040 -7.197 1.00 0.00 C ATOM 168 CE LYS A 13 2.179 -3.880 -7.805 1.00 0.00 C ATOM 169 NZ LYS A 13 1.394 -4.624 -6.785 1.00 0.00 N ATOM 0 H LYS A 13 7.015 -2.197 -3.864 1.00 0.00 H new ATOM 0 HA LYS A 13 4.553 -1.339 -5.261 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.997 -2.611 -6.796 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.257 -3.840 -5.575 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.687 -4.675 -7.202 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.850 -4.448 -5.679 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.885 -2.330 -6.483 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.789 -2.457 -7.979 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.509 -3.229 -8.367 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.605 -4.588 -8.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.460 -5.645 -6.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.774 -4.421 -5.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.398 -4.328 -6.829 1.00 0.00 H new ATOM 183 N CYS A 14 3.293 -2.740 -3.580 1.00 0.00 N ATOM 184 CA CYS A 14 2.596 -3.393 -2.508 1.00 0.00 C ATOM 185 C CYS A 14 2.285 -4.793 -2.971 1.00 0.00 C ATOM 186 O CYS A 14 1.932 -4.988 -4.131 1.00 0.00 O ATOM 187 CB CYS A 14 1.307 -2.648 -2.173 1.00 0.00 C ATOM 188 SG CYS A 14 0.509 -3.211 -0.643 1.00 0.00 S ATOM 0 H CYS A 14 2.690 -2.268 -4.253 1.00 0.00 H new ATOM 0 HA CYS A 14 3.208 -3.408 -1.606 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.526 -1.584 -2.087 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.607 -2.763 -3.000 1.00 0.00 H new ATOM 193 N TYR A 15 2.427 -5.760 -2.105 1.00 0.00 N ATOM 194 CA TYR A 15 2.217 -7.134 -2.499 1.00 0.00 C ATOM 195 C TYR A 15 0.789 -7.578 -2.213 1.00 0.00 C ATOM 196 O TYR A 15 0.371 -8.659 -2.624 1.00 0.00 O ATOM 197 CB TYR A 15 3.229 -8.066 -1.811 1.00 0.00 C ATOM 198 CG TYR A 15 3.082 -8.184 -0.301 1.00 0.00 C ATOM 199 CD1 TYR A 15 2.347 -9.218 0.250 1.00 0.00 C ATOM 200 CD2 TYR A 15 3.688 -7.279 0.566 1.00 0.00 C ATOM 201 CE1 TYR A 15 2.216 -9.359 1.602 1.00 0.00 C ATOM 202 CE2 TYR A 15 3.556 -7.413 1.936 1.00 0.00 C ATOM 203 CZ TYR A 15 2.817 -8.460 2.445 1.00 0.00 C ATOM 204 OH TYR A 15 2.695 -8.626 3.798 1.00 0.00 O ATOM 0 H TYR A 15 2.685 -5.627 -1.127 1.00 0.00 H new ATOM 0 HA TYR A 15 2.377 -7.197 -3.575 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.137 -9.061 -2.247 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.235 -7.712 -2.035 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.866 -9.930 -0.404 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.269 -6.462 0.164 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.640 -10.178 2.007 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.027 -6.704 2.601 1.00 0.00 H new ATOM 0 HH TYR A 15 2.629 -7.749 4.231 1.00 0.00 H new ATOM 214 N THR A 16 0.059 -6.762 -1.504 1.00 0.00 N ATOM 215 CA THR A 16 -1.292 -7.070 -1.167 1.00 0.00 C ATOM 216 C THR A 16 -2.226 -6.687 -2.335 1.00 0.00 C ATOM 217 O THR A 16 -2.234 -5.521 -2.785 1.00 0.00 O ATOM 218 CB THR A 16 -1.692 -6.315 0.111 1.00 0.00 C ATOM 219 OG1 THR A 16 -0.671 -6.527 1.105 1.00 0.00 O ATOM 220 CG2 THR A 16 -3.020 -6.835 0.648 1.00 0.00 C ATOM 0 H THR A 16 0.389 -5.866 -1.146 1.00 0.00 H new ATOM 0 HA THR A 16 -1.384 -8.141 -0.986 1.00 0.00 H new ATOM 0 HB THR A 16 -1.798 -5.254 -0.117 1.00 0.00 H new ATOM 0 HG1 THR A 16 -0.911 -6.050 1.927 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.286 -6.288 1.553 1.00 0.00 H new ATOM 0 HG22 THR A 16 -3.797 -6.693 -0.103 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.928 -7.896 0.879 1.00 0.00 H new ATOM 228 N PRO A 17 -2.967 -7.667 -2.886 1.00 0.00 N ATOM 229 CA PRO A 17 -3.921 -7.428 -3.968 1.00 0.00 C ATOM 230 C PRO A 17 -5.042 -6.506 -3.514 1.00 0.00 C ATOM 231 O PRO A 17 -5.593 -6.676 -2.425 1.00 0.00 O ATOM 232 CB PRO A 17 -4.491 -8.818 -4.271 1.00 0.00 C ATOM 233 CG PRO A 17 -3.508 -9.770 -3.702 1.00 0.00 C ATOM 234 CD PRO A 17 -2.921 -9.089 -2.510 1.00 0.00 C ATOM 0 HA PRO A 17 -3.453 -6.952 -4.830 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.474 -8.948 -3.818 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.611 -8.970 -5.344 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.990 -10.706 -3.419 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.736 -10.016 -4.431 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.499 -9.287 -1.607 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.902 -9.422 -2.316 1.00 0.00 H new ATOM 242 N GLY A 18 -5.358 -5.531 -4.322 1.00 0.00 N ATOM 243 CA GLY A 18 -6.403 -4.599 -3.984 1.00 0.00 C ATOM 244 C GLY A 18 -5.851 -3.357 -3.341 1.00 0.00 C ATOM 245 O GLY A 18 -6.536 -2.343 -3.231 1.00 0.00 O ATOM 0 H GLY A 18 -4.907 -5.360 -5.221 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.955 -4.329 -4.884 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.111 -5.076 -3.307 1.00 0.00 H new ATOM 249 N CYS A 19 -4.624 -3.424 -2.915 1.00 0.00 N ATOM 250 CA CYS A 19 -4.004 -2.307 -2.288 1.00 0.00 C ATOM 251 C CYS A 19 -3.233 -1.480 -3.286 1.00 0.00 C ATOM 252 O CYS A 19 -2.366 -1.985 -4.016 1.00 0.00 O ATOM 253 CB CYS A 19 -3.120 -2.746 -1.134 1.00 0.00 C ATOM 254 SG CYS A 19 -4.034 -3.571 0.209 1.00 0.00 S ATOM 0 H CYS A 19 -4.033 -4.251 -2.994 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.793 -1.677 -1.877 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.354 -3.424 -1.511 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.604 -1.875 -0.730 1.00 0.00 H new ATOM 259 N SER A 20 -3.560 -0.225 -3.320 1.00 0.00 N ATOM 260 CA SER A 20 -2.933 0.720 -4.164 1.00 0.00 C ATOM 261 C SER A 20 -1.635 1.142 -3.512 1.00 0.00 C ATOM 262 O SER A 20 -1.605 1.528 -2.325 1.00 0.00 O ATOM 263 CB SER A 20 -3.858 1.903 -4.337 1.00 0.00 C ATOM 264 OG SER A 20 -5.132 1.461 -4.798 1.00 0.00 O ATOM 0 H SER A 20 -4.297 0.174 -2.738 1.00 0.00 H new ATOM 0 HA SER A 20 -2.721 0.297 -5.146 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.968 2.431 -3.390 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.430 2.609 -5.048 1.00 0.00 H new ATOM 0 HG SER A 20 -5.726 2.233 -4.906 1.00 0.00 H new ATOM 270 N CYS A 21 -0.585 1.049 -4.238 1.00 0.00 N ATOM 271 CA CYS A 21 0.688 1.322 -3.703 1.00 0.00 C ATOM 272 C CYS A 21 1.054 2.776 -3.846 1.00 0.00 C ATOM 273 O CYS A 21 1.343 3.262 -4.940 1.00 0.00 O ATOM 274 CB CYS A 21 1.738 0.443 -4.347 1.00 0.00 C ATOM 275 SG CYS A 21 3.408 0.703 -3.691 1.00 0.00 S ATOM 0 H CYS A 21 -0.587 0.781 -5.222 1.00 0.00 H new ATOM 0 HA CYS A 21 0.650 1.097 -2.637 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.461 -0.602 -4.206 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.746 0.629 -5.421 1.00 0.00 H new ATOM 280 N ARG A 22 1.001 3.475 -2.758 1.00 0.00 N ATOM 281 CA ARG A 22 1.474 4.818 -2.701 1.00 0.00 C ATOM 282 C ARG A 22 2.653 4.776 -1.781 1.00 0.00 C ATOM 283 O ARG A 22 2.544 5.080 -0.595 1.00 0.00 O ATOM 284 CB ARG A 22 0.403 5.798 -2.187 1.00 0.00 C ATOM 285 CG ARG A 22 -0.849 5.894 -3.054 1.00 0.00 C ATOM 286 CD ARG A 22 -0.522 6.453 -4.424 1.00 0.00 C ATOM 287 NE ARG A 22 -1.705 6.592 -5.281 1.00 0.00 N ATOM 288 CZ ARG A 22 -1.740 7.320 -6.405 1.00 0.00 C ATOM 289 NH1 ARG A 22 -0.650 7.967 -6.820 1.00 0.00 N ATOM 290 NH2 ARG A 22 -2.860 7.389 -7.117 1.00 0.00 N ATOM 0 H ARG A 22 0.625 3.125 -1.877 1.00 0.00 H new ATOM 0 HA ARG A 22 1.736 5.183 -3.694 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.109 5.497 -1.181 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.848 6.790 -2.106 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.299 4.907 -3.159 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.586 6.530 -2.565 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.046 7.427 -4.309 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.201 5.801 -4.914 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.556 6.103 -5.003 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.214 7.908 -6.281 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.680 8.520 -7.676 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.693 6.888 -6.808 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.887 7.943 -7.973 1.00 0.00 H new ATOM 304 N ARG A 23 3.761 4.266 -2.319 1.00 0.00 N ATOM 305 CA ARG A 23 4.969 4.007 -1.551 1.00 0.00 C ATOM 306 C ARG A 23 5.390 5.194 -0.704 1.00 0.00 C ATOM 307 O ARG A 23 5.307 6.355 -1.145 1.00 0.00 O ATOM 308 CB ARG A 23 6.129 3.488 -2.422 1.00 0.00 C ATOM 309 CG ARG A 23 6.591 4.414 -3.528 1.00 0.00 C ATOM 310 CD ARG A 23 7.806 3.831 -4.221 1.00 0.00 C ATOM 311 NE ARG A 23 8.286 4.675 -5.308 1.00 0.00 N ATOM 312 CZ ARG A 23 9.428 4.496 -5.980 1.00 0.00 C ATOM 313 NH1 ARG A 23 10.280 3.532 -5.627 1.00 0.00 N ATOM 314 NH2 ARG A 23 9.720 5.296 -6.991 1.00 0.00 N ATOM 0 H ARG A 23 3.841 4.021 -3.306 1.00 0.00 H new ATOM 0 HA ARG A 23 4.711 3.204 -0.861 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.979 3.276 -1.773 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.826 2.541 -2.870 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.787 4.561 -4.249 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.833 5.394 -3.116 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.605 3.693 -3.492 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.558 2.845 -4.613 1.00 0.00 H new ATOM 0 HE ARG A 23 7.703 5.467 -5.578 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.063 2.923 -4.838 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.149 3.404 -6.146 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.076 6.043 -7.253 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.589 5.167 -7.509 1.00 0.00 H new ATOM 328 N PRO A 24 5.840 4.928 0.524 1.00 0.00 N ATOM 329 CA PRO A 24 6.028 3.563 1.065 1.00 0.00 C ATOM 330 C PRO A 24 4.772 2.929 1.723 1.00 0.00 C ATOM 331 O PRO A 24 4.903 1.941 2.402 1.00 0.00 O ATOM 332 CB PRO A 24 7.106 3.784 2.158 1.00 0.00 C ATOM 333 CG PRO A 24 7.405 5.260 2.160 1.00 0.00 C ATOM 334 CD PRO A 24 6.235 5.924 1.508 1.00 0.00 C ATOM 0 HA PRO A 24 6.281 2.872 0.261 1.00 0.00 H new ATOM 0 HB2 PRO A 24 6.744 3.459 3.133 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.004 3.205 1.942 1.00 0.00 H new ATOM 0 HG2 PRO A 24 7.544 5.627 3.177 1.00 0.00 H new ATOM 0 HG3 PRO A 24 8.325 5.471 1.616 1.00 0.00 H new ATOM 0 HD2 PRO A 24 5.436 6.136 2.219 1.00 0.00 H new ATOM 0 HD3 PRO A 24 6.509 6.872 1.044 1.00 0.00 H new ATOM 342 N VAL A 25 3.567 3.438 1.489 1.00 0.00 N ATOM 343 CA VAL A 25 2.384 2.908 2.214 1.00 0.00 C ATOM 344 C VAL A 25 1.335 2.251 1.268 1.00 0.00 C ATOM 345 O VAL A 25 1.126 2.701 0.140 1.00 0.00 O ATOM 346 CB VAL A 25 1.704 4.031 3.077 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.533 3.492 3.898 1.00 0.00 C ATOM 348 CG2 VAL A 25 2.718 4.710 3.991 1.00 0.00 C ATOM 0 H VAL A 25 3.371 4.191 0.830 1.00 0.00 H new ATOM 0 HA VAL A 25 2.758 2.124 2.873 1.00 0.00 H new ATOM 0 HB VAL A 25 1.310 4.770 2.379 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.093 4.302 4.479 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.219 3.075 3.228 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.889 2.714 4.573 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.220 5.483 4.576 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.155 3.971 4.663 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.505 5.163 3.388 1.00 0.00 H new ATOM 358 N CYS A 26 0.704 1.174 1.730 1.00 0.00 N ATOM 359 CA CYS A 26 -0.352 0.511 0.973 1.00 0.00 C ATOM 360 C CYS A 26 -1.719 1.080 1.362 1.00 0.00 C ATOM 361 O CYS A 26 -2.136 1.013 2.537 1.00 0.00 O ATOM 362 CB CYS A 26 -0.346 -0.996 1.229 1.00 0.00 C ATOM 363 SG CYS A 26 1.168 -1.864 0.721 1.00 0.00 S ATOM 0 H CYS A 26 0.908 0.741 2.631 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.166 0.691 -0.086 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.504 -1.168 2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.193 -1.440 0.706 1.00 0.00 H new ATOM 368 N TYR A 27 -2.413 1.630 0.394 1.00 0.00 N ATOM 369 CA TYR A 27 -3.722 2.205 0.611 1.00 0.00 C ATOM 370 C TYR A 27 -4.777 1.357 -0.061 1.00 0.00 C ATOM 371 O TYR A 27 -4.476 0.581 -0.946 1.00 0.00 O ATOM 372 CB TYR A 27 -3.791 3.637 0.059 1.00 0.00 C ATOM 373 CG TYR A 27 -2.951 4.649 0.806 1.00 0.00 C ATOM 374 CD1 TYR A 27 -3.518 5.454 1.773 1.00 0.00 C ATOM 375 CD2 TYR A 27 -1.602 4.801 0.546 1.00 0.00 C ATOM 376 CE1 TYR A 27 -2.772 6.378 2.463 1.00 0.00 C ATOM 377 CE2 TYR A 27 -0.846 5.727 1.233 1.00 0.00 C ATOM 378 CZ TYR A 27 -1.441 6.510 2.192 1.00 0.00 C ATOM 379 OH TYR A 27 -0.699 7.434 2.875 1.00 0.00 O ATOM 0 H TYR A 27 -2.086 1.692 -0.570 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.905 2.235 1.685 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.476 3.624 -0.984 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.830 3.967 0.074 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.571 5.355 1.992 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.133 4.185 -0.207 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.236 6.997 3.216 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.207 5.836 1.019 1.00 0.00 H new ATOM 0 HH TYR A 27 0.230 7.401 2.565 1.00 0.00 H new ATOM 389 N LYS A 28 -5.989 1.502 0.362 1.00 0.00 N ATOM 390 CA LYS A 28 -7.091 0.807 -0.221 1.00 0.00 C ATOM 391 C LYS A 28 -8.257 1.762 -0.247 1.00 0.00 C ATOM 392 O LYS A 28 -8.613 2.336 0.789 1.00 0.00 O ATOM 393 CB LYS A 28 -7.439 -0.428 0.597 1.00 0.00 C ATOM 394 CG LYS A 28 -8.535 -1.271 -0.007 1.00 0.00 C ATOM 395 CD LYS A 28 -8.876 -2.454 0.870 1.00 0.00 C ATOM 396 CE LYS A 28 -10.015 -3.250 0.269 1.00 0.00 C ATOM 397 NZ LYS A 28 -11.245 -2.440 0.144 1.00 0.00 N ATOM 0 H LYS A 28 -6.247 2.116 1.135 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.841 0.472 -1.228 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.544 -1.040 0.712 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.742 -0.116 1.597 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.425 -0.659 -0.156 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.223 -1.624 -0.990 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.000 -3.092 0.986 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.152 -2.108 1.866 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.722 -3.619 -0.714 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.216 -4.123 0.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.020 -3.038 -0.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.501 -2.052 1.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.080 -1.659 -0.523 1.00 0.00 H new ATOM 411 N ASN A 29 -8.794 1.988 -1.433 1.00 0.00 N ATOM 412 CA ASN A 29 -9.924 2.907 -1.658 1.00 0.00 C ATOM 413 C ASN A 29 -9.538 4.340 -1.294 1.00 0.00 C ATOM 414 O ASN A 29 -10.387 5.180 -1.010 1.00 0.00 O ATOM 415 CB ASN A 29 -11.197 2.461 -0.896 1.00 0.00 C ATOM 416 CG ASN A 29 -11.758 1.141 -1.397 1.00 0.00 C ATOM 417 OD1 ASN A 29 -11.399 0.068 -0.906 1.00 0.00 O ATOM 418 ND2 ASN A 29 -12.641 1.204 -2.363 1.00 0.00 N ATOM 0 H ASN A 29 -8.462 1.538 -2.286 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.162 2.875 -2.721 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.966 2.371 0.165 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.960 3.233 -0.992 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -13.055 0.348 -2.732 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.915 2.109 -2.746 1.00 0.00 H new