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 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0331 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 64:sc= 1.33 USER MOD Single : A 20 SER OG : rot 180:sc= 0 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=-0.87) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.739 4.820 -1.387 1.00 0.00 N ATOM 2 CA GLY A 1 -7.556 6.061 -0.657 1.00 0.00 C ATOM 3 C GLY A 1 -7.135 5.894 0.803 1.00 0.00 C ATOM 4 O GLY A 1 -6.353 6.699 1.324 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.023 5.031 -2.365 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.804 6.660 -1.170 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.488 6.625 -0.689 1.00 0.00 H new ATOM 8 N LEU A 2 -7.651 4.889 1.470 1.00 0.00 N ATOM 9 CA LEU A 2 -7.353 4.678 2.884 1.00 0.00 C ATOM 10 C LEU A 2 -6.279 3.609 3.061 1.00 0.00 C ATOM 11 O LEU A 2 -6.261 2.625 2.334 1.00 0.00 O ATOM 12 CB LEU A 2 -8.614 4.287 3.693 1.00 0.00 C ATOM 13 CG LEU A 2 -9.721 5.344 3.885 1.00 0.00 C ATOM 14 CD1 LEU A 2 -10.475 5.633 2.597 1.00 0.00 C ATOM 15 CD2 LEU A 2 -10.678 4.903 4.977 1.00 0.00 C ATOM 0 H LEU A 2 -8.282 4.198 1.063 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.984 5.628 3.271 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.063 3.420 3.208 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.287 3.966 4.682 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.237 6.274 4.183 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.243 6.383 2.785 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.780 6.006 1.845 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.943 4.717 2.236 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -11.456 5.656 5.105 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.135 3.953 4.699 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.132 4.783 5.913 1.00 0.00 H new ATOM 27 N PRO A 3 -5.382 3.764 4.053 1.00 0.00 N ATOM 28 CA PRO A 3 -4.286 2.801 4.321 1.00 0.00 C ATOM 29 C PRO A 3 -4.792 1.532 5.034 1.00 0.00 C ATOM 30 O PRO A 3 -4.192 1.068 6.005 1.00 0.00 O ATOM 31 CB PRO A 3 -3.367 3.600 5.251 1.00 0.00 C ATOM 32 CG PRO A 3 -4.280 4.513 5.982 1.00 0.00 C ATOM 33 CD PRO A 3 -5.355 4.898 5.011 1.00 0.00 C ATOM 0 HA PRO A 3 -3.807 2.445 3.409 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -2.829 2.945 5.936 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.618 4.156 4.687 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -4.704 4.020 6.857 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -3.746 5.393 6.340 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.317 5.026 5.508 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -5.126 5.839 4.512 1.00 0.00 H new ATOM 41 N ILE A 4 -5.838 0.944 4.475 1.00 0.00 N ATOM 42 CA ILE A 4 -6.536 -0.221 5.033 1.00 0.00 C ATOM 43 C ILE A 4 -5.595 -1.414 5.197 1.00 0.00 C ATOM 44 O ILE A 4 -5.603 -2.081 6.234 1.00 0.00 O ATOM 45 CB ILE A 4 -7.718 -0.631 4.102 1.00 0.00 C ATOM 46 CG1 ILE A 4 -8.692 0.537 3.892 1.00 0.00 C ATOM 47 CG2 ILE A 4 -8.457 -1.865 4.615 1.00 0.00 C ATOM 48 CD1 ILE A 4 -9.326 1.077 5.165 1.00 0.00 C ATOM 0 H ILE A 4 -6.242 1.267 3.596 1.00 0.00 H new ATOM 0 HA ILE A 4 -6.913 0.062 6.016 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.282 -0.892 3.138 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -8.161 1.349 3.395 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -9.485 0.214 3.217 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.271 -2.111 3.933 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.765 -2.705 4.673 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -8.863 -1.660 5.606 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -9.998 1.899 4.917 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.889 0.283 5.656 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.546 1.436 5.836 1.00 0.00 H new ATOM 60 N CYS A 5 -4.782 -1.662 4.191 1.00 0.00 N ATOM 61 CA CYS A 5 -3.847 -2.771 4.231 1.00 0.00 C ATOM 62 C CYS A 5 -2.809 -2.556 5.331 1.00 0.00 C ATOM 63 O CYS A 5 -2.486 -3.475 6.081 1.00 0.00 O ATOM 64 CB CYS A 5 -3.200 -2.947 2.864 1.00 0.00 C ATOM 65 SG CYS A 5 -4.426 -3.148 1.535 1.00 0.00 S ATOM 0 H CYS A 5 -4.749 -1.111 3.334 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.383 -3.690 4.470 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.573 -2.082 2.648 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.545 -3.818 2.885 1.00 0.00 H new ATOM 70 N GLY A 6 -2.323 -1.324 5.449 1.00 0.00 N ATOM 71 CA GLY A 6 -1.383 -0.976 6.502 1.00 0.00 C ATOM 72 C GLY A 6 -0.006 -1.562 6.289 1.00 0.00 C ATOM 73 O GLY A 6 0.815 -1.590 7.206 1.00 0.00 O ATOM 0 H GLY A 6 -2.566 -0.553 4.828 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.303 0.109 6.565 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.774 -1.323 7.458 1.00 0.00 H new ATOM 77 N GLU A 7 0.247 -2.029 5.101 1.00 0.00 N ATOM 78 CA GLU A 7 1.513 -2.600 4.785 1.00 0.00 C ATOM 79 C GLU A 7 2.360 -1.540 4.134 1.00 0.00 C ATOM 80 O GLU A 7 1.832 -0.640 3.453 1.00 0.00 O ATOM 81 CB GLU A 7 1.363 -3.854 3.893 1.00 0.00 C ATOM 82 CG GLU A 7 0.699 -3.618 2.541 1.00 0.00 C ATOM 83 CD GLU A 7 0.566 -4.889 1.733 1.00 0.00 C ATOM 84 OE1 GLU A 7 1.561 -5.354 1.168 1.00 0.00 O ATOM 85 OE2 GLU A 7 -0.541 -5.458 1.669 1.00 0.00 O ATOM 0 H GLU A 7 -0.420 -2.022 4.329 1.00 0.00 H new ATOM 0 HA GLU A 7 2.003 -2.941 5.697 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.352 -4.279 3.724 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.784 -4.600 4.438 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.289 -3.184 2.696 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.282 -2.891 1.975 1.00 0.00 H new ATOM 92 N THR A 8 3.619 -1.589 4.374 1.00 0.00 N ATOM 93 CA THR A 8 4.507 -0.647 3.815 1.00 0.00 C ATOM 94 C THR A 8 5.091 -1.172 2.526 1.00 0.00 C ATOM 95 O THR A 8 5.544 -2.323 2.450 1.00 0.00 O ATOM 96 CB THR A 8 5.593 -0.255 4.823 1.00 0.00 C ATOM 97 OG1 THR A 8 6.046 -1.424 5.539 1.00 0.00 O ATOM 98 CG2 THR A 8 5.064 0.776 5.796 1.00 0.00 C ATOM 0 H THR A 8 4.062 -2.290 4.968 1.00 0.00 H new ATOM 0 HA THR A 8 3.951 0.260 3.576 1.00 0.00 H new ATOM 0 HB THR A 8 6.433 0.178 4.280 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.741 -1.166 6.180 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.848 1.043 6.505 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.751 1.665 5.249 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.212 0.363 6.336 1.00 0.00 H new ATOM 106 N CYS A 9 5.061 -0.362 1.516 1.00 0.00 N ATOM 107 CA CYS A 9 5.530 -0.763 0.231 1.00 0.00 C ATOM 108 C CYS A 9 6.813 -0.022 -0.144 1.00 0.00 C ATOM 109 O CYS A 9 6.819 0.926 -0.923 1.00 0.00 O ATOM 110 CB CYS A 9 4.431 -0.618 -0.835 1.00 0.00 C ATOM 111 SG CYS A 9 3.778 1.071 -1.039 1.00 0.00 S ATOM 0 H CYS A 9 4.711 0.595 1.560 1.00 0.00 H new ATOM 0 HA CYS A 9 5.781 -1.823 0.277 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.827 -0.957 -1.792 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.606 -1.282 -0.578 1.00 0.00 H new ATOM 116 N LEU A 10 7.902 -0.429 0.467 1.00 0.00 N ATOM 117 CA LEU A 10 9.199 0.182 0.203 1.00 0.00 C ATOM 118 C LEU A 10 9.708 -0.275 -1.145 1.00 0.00 C ATOM 119 O LEU A 10 10.369 0.473 -1.866 1.00 0.00 O ATOM 120 CB LEU A 10 10.244 -0.149 1.297 1.00 0.00 C ATOM 121 CG LEU A 10 9.973 0.352 2.730 1.00 0.00 C ATOM 122 CD1 LEU A 10 9.663 1.837 2.760 1.00 0.00 C ATOM 123 CD2 LEU A 10 8.890 -0.458 3.421 1.00 0.00 C ATOM 0 H LEU A 10 7.923 -1.183 1.154 1.00 0.00 H new ATOM 0 HA LEU A 10 9.058 1.263 0.208 1.00 0.00 H new ATOM 0 HB2 LEU A 10 10.354 -1.233 1.337 1.00 0.00 H new ATOM 0 HB3 LEU A 10 11.203 0.257 0.977 1.00 0.00 H new ATOM 0 HG LEU A 10 10.894 0.202 3.294 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.478 2.149 3.788 1.00 0.00 H new ATOM 0 HD12 LEU A 10 10.510 2.394 2.358 1.00 0.00 H new ATOM 0 HD13 LEU A 10 8.778 2.036 2.156 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.732 -0.070 4.427 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.962 -0.384 2.854 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.197 -1.502 3.478 1.00 0.00 H new ATOM 135 N LEU A 11 9.345 -1.487 -1.505 1.00 0.00 N ATOM 136 CA LEU A 11 9.766 -2.076 -2.768 1.00 0.00 C ATOM 137 C LEU A 11 8.810 -1.703 -3.899 1.00 0.00 C ATOM 138 O LEU A 11 8.928 -2.213 -5.020 1.00 0.00 O ATOM 139 CB LEU A 11 9.886 -3.612 -2.666 1.00 0.00 C ATOM 140 CG LEU A 11 11.000 -4.184 -1.759 1.00 0.00 C ATOM 141 CD1 LEU A 11 10.726 -3.964 -0.279 1.00 0.00 C ATOM 142 CD2 LEU A 11 11.202 -5.649 -2.044 1.00 0.00 C ATOM 0 H LEU A 11 8.753 -2.093 -0.937 1.00 0.00 H new ATOM 0 HA LEU A 11 10.751 -1.669 -2.995 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.931 -4.001 -2.312 1.00 0.00 H new ATOM 0 HB3 LEU A 11 10.037 -4.005 -3.672 1.00 0.00 H new ATOM 0 HG LEU A 11 11.914 -3.638 -1.994 1.00 0.00 H new ATOM 0 HD11 LEU A 11 11.541 -4.386 0.309 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.649 -2.895 -0.078 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.791 -4.453 -0.006 1.00 0.00 H new ATOM 0 HD21 LEU A 11 11.989 -6.040 -1.399 1.00 0.00 H new ATOM 0 HD22 LEU A 11 10.274 -6.188 -1.852 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.489 -5.780 -3.087 1.00 0.00 H new ATOM 154 N GLY A 12 7.871 -0.805 -3.603 1.00 0.00 N ATOM 155 CA GLY A 12 6.893 -0.372 -4.586 1.00 0.00 C ATOM 156 C GLY A 12 5.958 -1.492 -4.988 1.00 0.00 C ATOM 157 O GLY A 12 5.479 -1.543 -6.119 1.00 0.00 O ATOM 0 H GLY A 12 7.771 -0.366 -2.688 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.313 0.456 -4.179 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.409 0.004 -5.469 1.00 0.00 H new ATOM 161 N LYS A 13 5.708 -2.382 -4.071 1.00 0.00 N ATOM 162 CA LYS A 13 4.877 -3.523 -4.317 1.00 0.00 C ATOM 163 C LYS A 13 4.015 -3.775 -3.103 1.00 0.00 C ATOM 164 O LYS A 13 4.477 -3.602 -1.976 1.00 0.00 O ATOM 165 CB LYS A 13 5.758 -4.745 -4.598 1.00 0.00 C ATOM 166 CG LYS A 13 4.995 -6.023 -4.886 1.00 0.00 C ATOM 167 CD LYS A 13 5.937 -7.187 -5.089 1.00 0.00 C ATOM 168 CE LYS A 13 5.170 -8.461 -5.365 1.00 0.00 C ATOM 169 NZ LYS A 13 6.063 -9.609 -5.578 1.00 0.00 N ATOM 0 H LYS A 13 6.080 -2.335 -3.122 1.00 0.00 H new ATOM 0 HA LYS A 13 4.239 -3.340 -5.182 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.403 -4.523 -5.448 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.409 -4.912 -3.740 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.318 -6.239 -4.060 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.380 -5.890 -5.776 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.609 -6.975 -5.921 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.558 -7.316 -4.202 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.504 -8.671 -4.528 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.542 -8.322 -6.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.495 -10.460 -5.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.682 -9.421 -6.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.644 -9.759 -4.729 1.00 0.00 H new ATOM 183 N CYS A 14 2.788 -4.134 -3.332 1.00 0.00 N ATOM 184 CA CYS A 14 1.870 -4.483 -2.278 1.00 0.00 C ATOM 185 C CYS A 14 1.578 -5.958 -2.343 1.00 0.00 C ATOM 186 O CYS A 14 1.616 -6.557 -3.423 1.00 0.00 O ATOM 187 CB CYS A 14 0.575 -3.701 -2.417 1.00 0.00 C ATOM 188 SG CYS A 14 0.758 -1.916 -2.195 1.00 0.00 S ATOM 0 H CYS A 14 2.386 -4.195 -4.267 1.00 0.00 H new ATOM 0 HA CYS A 14 2.323 -4.236 -1.318 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.153 -3.891 -3.404 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.142 -4.075 -1.686 1.00 0.00 H new ATOM 193 N TYR A 15 1.319 -6.553 -1.215 1.00 0.00 N ATOM 194 CA TYR A 15 1.015 -7.958 -1.156 1.00 0.00 C ATOM 195 C TYR A 15 -0.483 -8.187 -1.135 1.00 0.00 C ATOM 196 O TYR A 15 -0.951 -9.306 -1.350 1.00 0.00 O ATOM 197 CB TYR A 15 1.703 -8.614 0.037 1.00 0.00 C ATOM 198 CG TYR A 15 3.223 -8.602 -0.056 1.00 0.00 C ATOM 199 CD1 TYR A 15 3.913 -9.740 -0.426 1.00 0.00 C ATOM 200 CD2 TYR A 15 3.963 -7.451 0.215 1.00 0.00 C ATOM 201 CE1 TYR A 15 5.284 -9.738 -0.526 1.00 0.00 C ATOM 202 CE2 TYR A 15 5.338 -7.447 0.118 1.00 0.00 C ATOM 203 CZ TYR A 15 5.992 -8.594 -0.253 1.00 0.00 C ATOM 204 OH TYR A 15 7.361 -8.599 -0.361 1.00 0.00 O ATOM 0 H TYR A 15 1.312 -6.082 -0.311 1.00 0.00 H new ATOM 0 HA TYR A 15 1.405 -8.430 -2.058 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.399 -8.101 0.949 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.360 -9.645 0.122 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.366 -10.646 -0.640 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.449 -6.547 0.506 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.805 -10.637 -0.820 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.896 -6.548 0.333 1.00 0.00 H new ATOM 0 HH TYR A 15 7.710 -7.712 -0.135 1.00 0.00 H new ATOM 214 N THR A 16 -1.233 -7.145 -0.852 1.00 0.00 N ATOM 215 CA THR A 16 -2.668 -7.223 -0.935 1.00 0.00 C ATOM 216 C THR A 16 -3.111 -6.730 -2.325 1.00 0.00 C ATOM 217 O THR A 16 -2.819 -5.590 -2.700 1.00 0.00 O ATOM 218 CB THR A 16 -3.347 -6.342 0.149 1.00 0.00 C ATOM 219 OG1 THR A 16 -2.810 -6.655 1.447 1.00 0.00 O ATOM 220 CG2 THR A 16 -4.856 -6.578 0.170 1.00 0.00 C ATOM 0 H THR A 16 -0.870 -6.236 -0.563 1.00 0.00 H new ATOM 0 HA THR A 16 -2.967 -8.259 -0.773 1.00 0.00 H new ATOM 0 HB THR A 16 -3.150 -5.298 -0.093 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.859 -6.421 1.472 1.00 0.00 H new ATOM 0 HG21 THR A 16 -5.312 -5.951 0.936 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.277 -6.326 -0.803 1.00 0.00 H new ATOM 0 HG23 THR A 16 -5.057 -7.626 0.392 1.00 0.00 H new ATOM 228 N PRO A 17 -3.775 -7.579 -3.121 1.00 0.00 N ATOM 229 CA PRO A 17 -4.300 -7.166 -4.413 1.00 0.00 C ATOM 230 C PRO A 17 -5.485 -6.216 -4.228 1.00 0.00 C ATOM 231 O PRO A 17 -6.295 -6.386 -3.307 1.00 0.00 O ATOM 232 CB PRO A 17 -4.741 -8.478 -5.072 1.00 0.00 C ATOM 233 CG PRO A 17 -4.964 -9.427 -3.944 1.00 0.00 C ATOM 234 CD PRO A 17 -4.044 -9.001 -2.833 1.00 0.00 C ATOM 0 HA PRO A 17 -3.570 -6.626 -5.016 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.651 -8.339 -5.655 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.978 -8.851 -5.755 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.003 -9.402 -3.617 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.751 -10.451 -4.252 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.511 -9.130 -1.856 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.126 -9.588 -2.827 1.00 0.00 H new ATOM 242 N GLY A 18 -5.565 -5.204 -5.063 1.00 0.00 N ATOM 243 CA GLY A 18 -6.632 -4.230 -4.942 1.00 0.00 C ATOM 244 C GLY A 18 -6.266 -3.161 -3.945 1.00 0.00 C ATOM 245 O GLY A 18 -7.109 -2.409 -3.469 1.00 0.00 O ATOM 0 H GLY A 18 -4.912 -5.033 -5.827 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.829 -3.776 -5.913 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.551 -4.726 -4.630 1.00 0.00 H new ATOM 249 N CYS A 19 -5.007 -3.122 -3.630 1.00 0.00 N ATOM 250 CA CYS A 19 -4.447 -2.181 -2.717 1.00 0.00 C ATOM 251 C CYS A 19 -3.248 -1.625 -3.459 1.00 0.00 C ATOM 252 O CYS A 19 -2.474 -2.398 -4.038 1.00 0.00 O ATOM 253 CB CYS A 19 -4.030 -2.938 -1.444 1.00 0.00 C ATOM 254 SG CYS A 19 -3.768 -1.935 0.056 1.00 0.00 S ATOM 0 H CYS A 19 -4.320 -3.769 -4.017 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.126 -1.385 -2.410 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.795 -3.684 -1.226 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.108 -3.480 -1.657 1.00 0.00 H new ATOM 259 N SER A 20 -3.107 -0.335 -3.510 1.00 0.00 N ATOM 260 CA SER A 20 -2.108 0.257 -4.340 1.00 0.00 C ATOM 261 C SER A 20 -1.043 0.956 -3.510 1.00 0.00 C ATOM 262 O SER A 20 -1.318 1.506 -2.431 1.00 0.00 O ATOM 263 CB SER A 20 -2.770 1.210 -5.336 1.00 0.00 C ATOM 264 OG SER A 20 -1.855 1.672 -6.319 1.00 0.00 O ATOM 0 H SER A 20 -3.675 0.328 -2.983 1.00 0.00 H new ATOM 0 HA SER A 20 -1.600 -0.528 -4.900 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.602 0.703 -5.825 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.187 2.062 -4.800 1.00 0.00 H new ATOM 0 HG SER A 20 -2.316 2.277 -6.937 1.00 0.00 H new ATOM 270 N CYS A 21 0.154 0.934 -4.017 1.00 0.00 N ATOM 271 CA CYS A 21 1.282 1.475 -3.344 1.00 0.00 C ATOM 272 C CYS A 21 1.414 2.969 -3.551 1.00 0.00 C ATOM 273 O CYS A 21 1.565 3.458 -4.687 1.00 0.00 O ATOM 274 CB CYS A 21 2.564 0.773 -3.796 1.00 0.00 C ATOM 275 SG CYS A 21 4.078 1.427 -3.013 1.00 0.00 S ATOM 0 H CYS A 21 0.371 0.530 -4.928 1.00 0.00 H new ATOM 0 HA CYS A 21 1.128 1.302 -2.279 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.482 -0.291 -3.574 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.656 0.867 -4.878 1.00 0.00 H new ATOM 280 N ARG A 22 1.339 3.680 -2.471 1.00 0.00 N ATOM 281 CA ARG A 22 1.614 5.079 -2.428 1.00 0.00 C ATOM 282 C ARG A 22 2.705 5.206 -1.382 1.00 0.00 C ATOM 283 O ARG A 22 2.448 5.490 -0.200 1.00 0.00 O ATOM 284 CB ARG A 22 0.354 5.876 -2.061 1.00 0.00 C ATOM 285 CG ARG A 22 0.514 7.387 -2.017 1.00 0.00 C ATOM 286 CD ARG A 22 0.846 7.972 -3.372 1.00 0.00 C ATOM 287 NE ARG A 22 0.926 9.432 -3.311 1.00 0.00 N ATOM 288 CZ ARG A 22 1.630 10.213 -4.133 1.00 0.00 C ATOM 289 NH1 ARG A 22 2.373 9.685 -5.100 1.00 0.00 N ATOM 290 NH2 ARG A 22 1.583 11.531 -3.985 1.00 0.00 N ATOM 0 H ARG A 22 1.076 3.289 -1.566 1.00 0.00 H new ATOM 0 HA ARG A 22 1.929 5.484 -3.390 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.428 5.634 -2.780 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.005 5.538 -1.085 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.407 7.836 -1.646 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.302 7.646 -1.310 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.795 7.567 -3.724 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.086 7.676 -4.095 1.00 0.00 H new ATOM 0 HE ARG A 22 0.395 9.895 -2.573 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.410 8.673 -5.220 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.907 10.292 -5.722 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.011 11.941 -3.247 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.119 12.134 -4.610 1.00 0.00 H new ATOM 304 N ARG A 23 3.907 4.856 -1.823 1.00 0.00 N ATOM 305 CA ARG A 23 5.064 4.685 -0.965 1.00 0.00 C ATOM 306 C ARG A 23 5.258 5.814 0.039 1.00 0.00 C ATOM 307 O ARG A 23 5.136 7.003 -0.291 1.00 0.00 O ATOM 308 CB ARG A 23 6.339 4.389 -1.763 1.00 0.00 C ATOM 309 CG ARG A 23 6.726 5.452 -2.754 1.00 0.00 C ATOM 310 CD ARG A 23 7.967 5.053 -3.504 1.00 0.00 C ATOM 311 NE ARG A 23 8.375 6.069 -4.465 1.00 0.00 N ATOM 312 CZ ARG A 23 9.144 5.840 -5.531 1.00 0.00 C ATOM 313 NH1 ARG A 23 9.581 4.613 -5.794 1.00 0.00 N ATOM 314 NH2 ARG A 23 9.485 6.842 -6.328 1.00 0.00 N ATOM 0 H ARG A 23 4.105 4.680 -2.808 1.00 0.00 H new ATOM 0 HA ARG A 23 4.850 3.801 -0.364 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.163 4.247 -1.064 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.207 3.447 -2.295 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.908 5.617 -3.456 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.896 6.395 -2.235 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.777 4.877 -2.796 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.789 4.112 -4.025 1.00 0.00 H new ATOM 0 HE ARG A 23 8.050 7.024 -4.312 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.329 3.839 -5.179 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.169 4.445 -6.611 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.160 7.787 -6.126 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.073 6.668 -7.143 1.00 0.00 H new ATOM 328 N PRO A 24 5.596 5.453 1.272 1.00 0.00 N ATOM 329 CA PRO A 24 5.892 4.069 1.650 1.00 0.00 C ATOM 330 C PRO A 24 4.684 3.257 2.169 1.00 0.00 C ATOM 331 O PRO A 24 4.869 2.182 2.723 1.00 0.00 O ATOM 332 CB PRO A 24 6.895 4.273 2.774 1.00 0.00 C ATOM 333 CG PRO A 24 6.444 5.525 3.454 1.00 0.00 C ATOM 334 CD PRO A 24 5.716 6.358 2.419 1.00 0.00 C ATOM 0 HA PRO A 24 6.232 3.488 0.793 1.00 0.00 H new ATOM 0 HB2 PRO A 24 6.899 3.427 3.461 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.909 4.374 2.388 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.787 5.293 4.292 1.00 0.00 H new ATOM 0 HG3 PRO A 24 7.296 6.072 3.858 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.739 6.681 2.779 1.00 0.00 H new ATOM 0 HD3 PRO A 24 6.275 7.258 2.163 1.00 0.00 H new ATOM 342 N VAL A 25 3.468 3.724 1.959 1.00 0.00 N ATOM 343 CA VAL A 25 2.315 3.033 2.530 1.00 0.00 C ATOM 344 C VAL A 25 1.410 2.479 1.426 1.00 0.00 C ATOM 345 O VAL A 25 1.234 3.095 0.386 1.00 0.00 O ATOM 346 CB VAL A 25 1.494 3.972 3.481 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.345 3.228 4.153 1.00 0.00 C ATOM 348 CG2 VAL A 25 2.395 4.610 4.534 1.00 0.00 C ATOM 0 H VAL A 25 3.250 4.557 1.412 1.00 0.00 H new ATOM 0 HA VAL A 25 2.696 2.201 3.122 1.00 0.00 H new ATOM 0 HB VAL A 25 1.068 4.761 2.862 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.200 3.912 4.804 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.330 2.836 3.392 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.742 2.403 4.745 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.800 5.256 5.179 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.863 3.829 5.134 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.167 5.201 4.042 1.00 0.00 H new ATOM 358 N CYS A 26 0.882 1.310 1.627 1.00 0.00 N ATOM 359 CA CYS A 26 -0.026 0.754 0.671 1.00 0.00 C ATOM 360 C CYS A 26 -1.462 1.070 1.103 1.00 0.00 C ATOM 361 O CYS A 26 -1.862 0.806 2.265 1.00 0.00 O ATOM 362 CB CYS A 26 0.204 -0.739 0.530 1.00 0.00 C ATOM 363 SG CYS A 26 -0.687 -1.497 -0.847 1.00 0.00 S ATOM 0 H CYS A 26 1.063 0.724 2.442 1.00 0.00 H new ATOM 0 HA CYS A 26 0.147 1.199 -0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.271 -0.921 0.402 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.094 -1.231 1.456 1.00 0.00 H new ATOM 368 N TYR A 27 -2.221 1.642 0.191 1.00 0.00 N ATOM 369 CA TYR A 27 -3.563 2.113 0.459 1.00 0.00 C ATOM 370 C TYR A 27 -4.565 1.333 -0.356 1.00 0.00 C ATOM 371 O TYR A 27 -4.311 0.982 -1.496 1.00 0.00 O ATOM 372 CB TYR A 27 -3.707 3.609 0.101 1.00 0.00 C ATOM 373 CG TYR A 27 -2.832 4.569 0.889 1.00 0.00 C ATOM 374 CD1 TYR A 27 -1.495 4.714 0.597 1.00 0.00 C ATOM 375 CD2 TYR A 27 -3.359 5.354 1.900 1.00 0.00 C ATOM 376 CE1 TYR A 27 -0.702 5.603 1.283 1.00 0.00 C ATOM 377 CE2 TYR A 27 -2.570 6.245 2.598 1.00 0.00 C ATOM 378 CZ TYR A 27 -1.243 6.362 2.282 1.00 0.00 C ATOM 379 OH TYR A 27 -0.459 7.247 2.958 1.00 0.00 O ATOM 0 H TYR A 27 -1.918 1.795 -0.771 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.752 1.973 1.523 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.484 3.732 -0.959 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.748 3.898 0.243 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.059 4.116 -0.189 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.407 5.267 2.147 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.344 5.701 1.033 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.996 6.846 3.388 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.996 7.709 3.636 1.00 0.00 H new ATOM 389 N LYS A 28 -5.699 1.092 0.215 1.00 0.00 N ATOM 390 CA LYS A 28 -6.751 0.411 -0.462 1.00 0.00 C ATOM 391 C LYS A 28 -7.872 1.393 -0.646 1.00 0.00 C ATOM 392 O LYS A 28 -8.611 1.698 0.306 1.00 0.00 O ATOM 393 CB LYS A 28 -7.226 -0.812 0.330 1.00 0.00 C ATOM 394 CG LYS A 28 -8.322 -1.608 -0.360 1.00 0.00 C ATOM 395 CD LYS A 28 -8.707 -2.844 0.434 1.00 0.00 C ATOM 396 CE LYS A 28 -9.817 -3.602 -0.268 1.00 0.00 C ATOM 397 NZ LYS A 28 -10.157 -4.868 0.408 1.00 0.00 N ATOM 0 H LYS A 28 -5.923 1.365 1.172 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.399 0.041 -1.425 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.374 -1.468 0.512 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.588 -0.483 1.304 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.199 -0.976 -0.496 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.985 -1.904 -1.353 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.838 -3.490 0.556 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.032 -2.555 1.433 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.705 -2.972 -0.320 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.515 -3.812 -1.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.920 -5.345 -0.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.319 -5.483 0.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.472 -4.669 1.379 1.00 0.00 H new ATOM 411 N ASN A 29 -7.931 1.945 -1.835 1.00 0.00 N ATOM 412 CA ASN A 29 -8.934 2.926 -2.228 1.00 0.00 C ATOM 413 C ASN A 29 -8.877 4.149 -1.345 1.00 0.00 C ATOM 414 O ASN A 29 -9.798 4.421 -0.563 1.00 0.00 O ATOM 415 CB ASN A 29 -10.356 2.341 -2.286 1.00 0.00 C ATOM 416 CG ASN A 29 -10.521 1.268 -3.338 1.00 0.00 C ATOM 417 OD1 ASN A 29 -9.846 1.276 -4.373 1.00 0.00 O ATOM 418 ND2 ASN A 29 -11.415 0.349 -3.093 1.00 0.00 N ATOM 0 H ASN A 29 -7.270 1.724 -2.579 1.00 0.00 H new ATOM 0 HA ASN A 29 -8.687 3.229 -3.246 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.610 1.926 -1.311 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.064 3.146 -2.484 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.577 -0.398 -3.768 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -11.952 0.378 -2.226 1.00 0.00 H new TER 425 ASN A 29