USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 184 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 19 HIS HD1 : A 19 HIS ND1 : A 26 ZNZN :(H bumps) USER MOD Set 1.1: A 1 PHE N :NH3+ 147:sc= 0.089 (180deg=0.00376) USER MOD Set 1.2: A 4 THR OG1 : rot -38:sc= 1.01 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.0467 K(o=-0.047,f=-1.7!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HE2:sc= -4.09 X(o=-4.1,f=-4.5) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 160:sc= -0.0272 (180deg=-0.235) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.388 1.804 4.928 1.00 0.00 N ATOM 2 CA PHE A 1 -2.598 0.361 5.218 1.00 0.00 C ATOM 3 C PHE A 1 -2.824 -0.432 3.935 1.00 0.00 C ATOM 4 O PHE A 1 -3.332 0.100 2.947 1.00 0.00 O ATOM 5 CB PHE A 1 -3.807 0.222 6.145 1.00 0.00 C ATOM 6 CG PHE A 1 -3.483 0.459 7.593 1.00 0.00 C ATOM 7 CD1 PHE A 1 -3.547 1.735 8.130 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.116 -0.593 8.416 1.00 0.00 C ATOM 9 CE1 PHE A 1 -3.250 1.957 9.462 1.00 0.00 C ATOM 10 CE2 PHE A 1 -2.817 -0.378 9.748 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.885 0.899 10.271 1.00 0.00 C ATOM 0 H1 PHE A 1 -2.779 2.375 5.705 1.00 0.00 H new ATOM 0 H2 PHE A 1 -1.370 1.995 4.836 1.00 0.00 H new ATOM 0 H3 PHE A 1 -2.868 2.053 4.040 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.707 -0.041 5.699 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -4.577 0.928 5.833 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -4.227 -0.778 6.034 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -3.832 2.565 7.501 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -3.063 -1.593 8.012 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -3.303 2.956 9.869 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -2.531 -1.207 10.379 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.653 1.070 11.312 1.00 0.00 H new ATOM 23 N VAL A 2 -2.445 -1.705 3.958 1.00 0.00 N ATOM 24 CA VAL A 2 -2.606 -2.571 2.796 1.00 0.00 C ATOM 25 C VAL A 2 -4.077 -2.894 2.553 1.00 0.00 C ATOM 26 O VAL A 2 -4.548 -2.870 1.416 1.00 0.00 O ATOM 27 CB VAL A 2 -1.818 -3.885 2.962 1.00 0.00 C ATOM 28 CG1 VAL A 2 -2.325 -4.668 4.165 1.00 0.00 C ATOM 29 CG2 VAL A 2 -1.903 -4.725 1.696 1.00 0.00 C ATOM 0 H VAL A 2 -2.024 -2.160 4.768 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.211 -2.029 1.937 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.771 -3.636 3.136 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.755 -5.592 4.264 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.203 -4.068 5.067 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.380 -4.905 4.026 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.340 -5.648 1.834 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.946 -4.963 1.487 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.484 -4.166 0.860 1.00 0.00 H new ATOM 39 N SER A 3 -4.798 -3.197 3.628 1.00 0.00 N ATOM 40 CA SER A 3 -6.215 -3.525 3.530 1.00 0.00 C ATOM 41 C SER A 3 -7.000 -2.369 2.917 1.00 0.00 C ATOM 42 O SER A 3 -7.866 -2.574 2.067 1.00 0.00 O ATOM 43 CB SER A 3 -6.779 -3.863 4.911 1.00 0.00 C ATOM 44 OG SER A 3 -6.217 -5.064 5.411 1.00 0.00 O ATOM 0 H SER A 3 -4.424 -3.222 4.577 1.00 0.00 H new ATOM 0 HA SER A 3 -6.316 -4.395 2.881 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.572 -3.046 5.602 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.863 -3.962 4.850 1.00 0.00 H new ATOM 0 HG SER A 3 -6.592 -5.257 6.295 1.00 0.00 H new ATOM 50 N THR A 4 -6.688 -1.153 3.354 1.00 0.00 N ATOM 51 CA THR A 4 -7.361 0.037 2.848 1.00 0.00 C ATOM 52 C THR A 4 -7.104 0.222 1.354 1.00 0.00 C ATOM 53 O THR A 4 -7.847 0.928 0.671 1.00 0.00 O ATOM 54 CB THR A 4 -6.896 1.276 3.614 1.00 0.00 C ATOM 55 OG1 THR A 4 -5.531 1.547 3.347 1.00 0.00 O ATOM 56 CG2 THR A 4 -7.052 1.146 5.114 1.00 0.00 C ATOM 0 H THR A 4 -5.973 -0.966 4.057 1.00 0.00 H new ATOM 0 HA THR A 4 -8.433 -0.095 2.997 1.00 0.00 H new ATOM 0 HB THR A 4 -7.536 2.087 3.267 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.036 0.703 3.283 1.00 0.00 H new ATOM 0 HG21 THR A 4 -6.704 2.059 5.597 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.102 0.984 5.358 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.463 0.301 5.469 1.00 0.00 H new ATOM 64 N CYS A 5 -6.048 -0.413 0.853 1.00 0.00 N ATOM 65 CA CYS A 5 -5.696 -0.315 -0.560 1.00 0.00 C ATOM 66 C CYS A 5 -6.867 -0.723 -1.447 1.00 0.00 C ATOM 67 O CYS A 5 -7.715 -1.520 -1.046 1.00 0.00 O ATOM 68 CB CYS A 5 -4.481 -1.194 -0.865 1.00 0.00 C ATOM 69 SG CYS A 5 -3.736 -0.890 -2.500 1.00 0.00 S ATOM 0 H CYS A 5 -5.422 -1.000 1.404 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.450 0.725 -0.774 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.725 -1.030 -0.097 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.778 -2.241 -0.802 1.00 0.00 H new ATOM 74 N TYR A 6 -6.911 -0.168 -2.654 1.00 0.00 N ATOM 75 CA TYR A 6 -7.981 -0.470 -3.598 1.00 0.00 C ATOM 76 C TYR A 6 -7.426 -1.087 -4.879 1.00 0.00 C ATOM 77 O TYR A 6 -8.046 -1.970 -5.473 1.00 0.00 O ATOM 78 CB TYR A 6 -8.768 0.799 -3.930 1.00 0.00 C ATOM 79 CG TYR A 6 -7.892 1.997 -4.220 1.00 0.00 C ATOM 80 CD1 TYR A 6 -7.201 2.101 -5.421 1.00 0.00 C ATOM 81 CD2 TYR A 6 -7.755 3.022 -3.292 1.00 0.00 C ATOM 82 CE1 TYR A 6 -6.398 3.194 -5.688 1.00 0.00 C ATOM 83 CE2 TYR A 6 -6.955 4.118 -3.553 1.00 0.00 C ATOM 84 CZ TYR A 6 -6.279 4.199 -4.752 1.00 0.00 C ATOM 85 OH TYR A 6 -5.481 5.289 -5.016 1.00 0.00 O ATOM 0 H TYR A 6 -6.217 0.494 -3.002 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.648 -1.194 -3.130 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -9.403 0.606 -4.794 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -9.428 1.036 -3.096 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -7.293 1.316 -6.157 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -8.282 2.961 -2.351 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.866 3.260 -6.626 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -6.860 4.907 -2.822 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.507 5.906 -4.255 1.00 0.00 H new ATOM 95 N LEU A 7 -6.259 -0.614 -5.305 1.00 0.00 N ATOM 96 CA LEU A 7 -5.627 -1.120 -6.519 1.00 0.00 C ATOM 97 C LEU A 7 -5.017 -2.501 -6.285 1.00 0.00 C ATOM 98 O LEU A 7 -4.476 -2.774 -5.214 1.00 0.00 O ATOM 99 CB LEU A 7 -4.547 -0.148 -6.999 1.00 0.00 C ATOM 100 CG LEU A 7 -3.404 0.091 -6.011 1.00 0.00 C ATOM 101 CD1 LEU A 7 -2.346 -0.993 -6.148 1.00 0.00 C ATOM 102 CD2 LEU A 7 -2.793 1.467 -6.228 1.00 0.00 C ATOM 0 H LEU A 7 -5.732 0.118 -4.828 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.395 -1.209 -7.287 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -4.128 -0.527 -7.931 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -5.016 0.809 -7.226 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.807 0.050 -4.999 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.540 -0.807 -5.438 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.793 -1.966 -5.943 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.945 -0.984 -7.162 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.981 1.621 -5.517 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.404 1.536 -7.244 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.556 2.231 -6.079 1.00 0.00 H new ATOM 114 N PRO A 8 -5.096 -3.395 -7.289 1.00 0.00 N ATOM 115 CA PRO A 8 -4.546 -4.751 -7.183 1.00 0.00 C ATOM 116 C PRO A 8 -3.064 -4.747 -6.828 1.00 0.00 C ATOM 117 O PRO A 8 -2.514 -3.723 -6.423 1.00 0.00 O ATOM 118 CB PRO A 8 -4.756 -5.339 -8.582 1.00 0.00 C ATOM 119 CG PRO A 8 -5.864 -4.538 -9.172 1.00 0.00 C ATOM 120 CD PRO A 8 -5.724 -3.155 -8.602 1.00 0.00 C ATOM 0 HA PRO A 8 -5.031 -5.322 -6.391 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.850 -5.262 -9.183 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.016 -6.396 -8.531 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.796 -4.520 -10.260 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.833 -4.968 -8.920 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.105 -2.519 -9.235 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.690 -2.661 -8.502 1.00 0.00 H new ATOM 128 N LYS A 9 -2.420 -5.900 -6.984 1.00 0.00 N ATOM 129 CA LYS A 9 -0.998 -6.030 -6.681 1.00 0.00 C ATOM 130 C LYS A 9 -0.710 -5.634 -5.237 1.00 0.00 C ATOM 131 O LYS A 9 0.366 -5.126 -4.925 1.00 0.00 O ATOM 132 CB LYS A 9 -0.171 -5.166 -7.634 1.00 0.00 C ATOM 133 CG LYS A 9 0.012 -5.783 -9.011 1.00 0.00 C ATOM 134 CD LYS A 9 -1.324 -6.092 -9.666 1.00 0.00 C ATOM 135 CE LYS A 9 -1.141 -6.643 -11.071 1.00 0.00 C ATOM 136 NZ LYS A 9 -2.320 -7.438 -11.513 1.00 0.00 N ATOM 0 H LYS A 9 -2.860 -6.757 -7.318 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.718 -7.075 -6.814 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.653 -4.195 -7.742 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.809 -4.988 -7.192 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.579 -5.101 -9.644 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.597 -6.699 -8.925 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.870 -6.814 -9.059 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.929 -5.186 -9.705 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.977 -5.819 -11.766 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.249 -7.268 -11.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.156 -7.796 -12.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.461 -8.239 -10.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.167 -6.835 -11.508 1.00 0.00 H new ATOM 150 N CYS A 10 -1.681 -5.868 -4.359 1.00 0.00 N ATOM 151 CA CYS A 10 -1.532 -5.534 -2.949 1.00 0.00 C ATOM 152 C CYS A 10 -2.358 -6.475 -2.076 1.00 0.00 C ATOM 153 O CYS A 10 -3.238 -7.181 -2.569 1.00 0.00 O ATOM 154 CB CYS A 10 -1.956 -4.085 -2.700 1.00 0.00 C ATOM 155 SG CYS A 10 -0.588 -2.885 -2.782 1.00 0.00 S ATOM 0 H CYS A 10 -2.579 -6.288 -4.601 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.481 -5.649 -2.683 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.713 -3.808 -3.434 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.425 -4.019 -1.718 1.00 0.00 H new ATOM 160 N ALA A 11 -2.068 -6.479 -0.779 1.00 0.00 N ATOM 161 CA ALA A 11 -2.784 -7.332 0.161 1.00 0.00 C ATOM 162 C ALA A 11 -2.608 -8.806 -0.193 1.00 0.00 C ATOM 163 O ALA A 11 -3.544 -9.597 -0.080 1.00 0.00 O ATOM 164 CB ALA A 11 -4.260 -6.966 0.187 1.00 0.00 C ATOM 0 H ALA A 11 -1.342 -5.901 -0.356 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.364 -7.170 1.154 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.782 -7.611 0.893 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.372 -5.926 0.494 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.685 -7.098 -0.808 1.00 0.00 H new ATOM 170 N ALA A 12 -1.403 -9.167 -0.619 1.00 0.00 N ATOM 171 CA ALA A 12 -1.104 -10.545 -0.989 1.00 0.00 C ATOM 172 C ALA A 12 -0.877 -11.408 0.248 1.00 0.00 C ATOM 173 O ALA A 12 -1.168 -12.604 0.243 1.00 0.00 O ATOM 174 CB ALA A 12 0.114 -10.596 -1.900 1.00 0.00 C ATOM 0 H ALA A 12 -0.617 -8.524 -0.717 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.963 -10.945 -1.527 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.325 -11.631 -2.168 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.084 -10.020 -2.804 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.974 -10.173 -1.381 1.00 0.00 H new ATOM 180 N ALA A 13 -0.357 -10.794 1.305 1.00 0.00 N ATOM 181 CA ALA A 13 -0.091 -11.506 2.548 1.00 0.00 C ATOM 182 C ALA A 13 -0.291 -10.596 3.756 1.00 0.00 C ATOM 183 O ALA A 13 0.370 -10.757 4.783 1.00 0.00 O ATOM 184 CB ALA A 13 1.320 -12.073 2.541 1.00 0.00 C ATOM 0 H ALA A 13 -0.111 -9.804 1.325 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.801 -12.329 2.624 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.504 -12.602 3.476 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.430 -12.764 1.705 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.038 -11.260 2.437 1.00 0.00 H new ATOM 190 N ALA A 14 -1.206 -9.640 3.626 1.00 0.00 N ATOM 191 CA ALA A 14 -1.492 -8.705 4.707 1.00 0.00 C ATOM 192 C ALA A 14 -0.246 -7.917 5.096 1.00 0.00 C ATOM 193 O ALA A 14 -0.079 -7.532 6.253 1.00 0.00 O ATOM 194 CB ALA A 14 -2.047 -9.447 5.914 1.00 0.00 C ATOM 0 H ALA A 14 -1.761 -9.493 2.783 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.242 -7.997 4.353 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.256 -8.736 6.714 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.967 -9.960 5.634 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.316 -10.177 6.260 1.00 0.00 H new ATOM 200 N ASN A 15 0.627 -7.681 4.122 1.00 0.00 N ATOM 201 CA ASN A 15 1.859 -6.938 4.364 1.00 0.00 C ATOM 202 C ASN A 15 1.668 -5.456 4.059 1.00 0.00 C ATOM 203 O ASN A 15 1.377 -5.077 2.924 1.00 0.00 O ATOM 204 CB ASN A 15 2.996 -7.503 3.511 1.00 0.00 C ATOM 205 CG ASN A 15 4.363 -7.134 4.050 1.00 0.00 C ATOM 206 OD1 ASN A 15 4.477 -6.457 5.072 1.00 0.00 O ATOM 207 ND2 ASN A 15 5.410 -7.575 3.363 1.00 0.00 N ATOM 0 H ASN A 15 0.505 -7.993 3.159 1.00 0.00 H new ATOM 0 HA ASN A 15 2.117 -7.044 5.418 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.907 -8.588 3.466 1.00 0.00 H new ATOM 0 HB3 ASN A 15 2.899 -7.133 2.490 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.355 -7.356 3.677 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.269 -8.133 2.521 1.00 0.00 H new ATOM 214 N VAL A 16 1.834 -4.620 5.080 1.00 0.00 N ATOM 215 CA VAL A 16 1.681 -3.180 4.922 1.00 0.00 C ATOM 216 C VAL A 16 2.827 -2.593 4.104 1.00 0.00 C ATOM 217 O VAL A 16 2.610 -1.761 3.222 1.00 0.00 O ATOM 218 CB VAL A 16 1.614 -2.468 6.288 1.00 0.00 C ATOM 219 CG1 VAL A 16 2.908 -2.671 7.063 1.00 0.00 C ATOM 220 CG2 VAL A 16 1.317 -0.986 6.107 1.00 0.00 C ATOM 0 H VAL A 16 2.075 -4.917 6.026 1.00 0.00 H new ATOM 0 HA VAL A 16 0.742 -3.016 4.393 1.00 0.00 H new ATOM 0 HB VAL A 16 0.801 -2.908 6.865 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.840 -2.161 8.024 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.070 -3.736 7.228 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.742 -2.262 6.493 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.274 -0.502 7.083 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.104 -0.528 5.509 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.360 -0.866 5.600 1.00 0.00 H new ATOM 230 N ALA A 17 4.045 -3.031 4.400 1.00 0.00 N ATOM 231 CA ALA A 17 5.224 -2.549 3.690 1.00 0.00 C ATOM 232 C ALA A 17 5.112 -2.828 2.196 1.00 0.00 C ATOM 233 O ALA A 17 5.363 -1.950 1.371 1.00 0.00 O ATOM 234 CB ALA A 17 6.482 -3.190 4.257 1.00 0.00 C ATOM 0 H ALA A 17 4.242 -3.719 5.127 1.00 0.00 H new ATOM 0 HA ALA A 17 5.288 -1.470 3.829 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.354 -2.820 3.717 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.575 -2.937 5.313 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.420 -4.273 4.148 1.00 0.00 H new ATOM 240 N ALA A 18 4.728 -4.053 1.855 1.00 0.00 N ATOM 241 CA ALA A 18 4.578 -4.448 0.459 1.00 0.00 C ATOM 242 C ALA A 18 3.541 -3.581 -0.254 1.00 0.00 C ATOM 243 O ALA A 18 3.512 -3.520 -1.483 1.00 0.00 O ATOM 244 CB ALA A 18 4.194 -5.917 0.365 1.00 0.00 C ATOM 0 H ALA A 18 4.515 -4.790 2.527 1.00 0.00 H new ATOM 0 HA ALA A 18 5.537 -4.300 -0.038 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.085 -6.198 -0.682 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.971 -6.526 0.826 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.250 -6.080 0.884 1.00 0.00 H new ATOM 250 N HIS A 19 2.690 -2.916 0.523 1.00 0.00 N ATOM 251 CA HIS A 19 1.655 -2.056 -0.036 1.00 0.00 C ATOM 252 C HIS A 19 2.191 -0.646 -0.278 1.00 0.00 C ATOM 253 O HIS A 19 2.258 -0.183 -1.416 1.00 0.00 O ATOM 254 CB HIS A 19 0.442 -2.022 0.906 1.00 0.00 C ATOM 255 CG HIS A 19 -0.373 -0.764 0.825 1.00 0.00 C ATOM 256 ND1 HIS A 19 -1.023 -0.401 -0.329 1.00 0.00 N ATOM 257 CD2 HIS A 19 -0.609 0.171 1.777 1.00 0.00 C ATOM 258 CE1 HIS A 19 -1.636 0.737 -0.060 1.00 0.00 C ATOM 259 NE2 HIS A 19 -1.414 1.124 1.206 1.00 0.00 N ATOM 0 H HIS A 19 2.698 -2.957 1.542 1.00 0.00 H new ATOM 0 HA HIS A 19 1.343 -2.463 -0.998 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.202 -2.872 0.680 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.790 -2.149 1.931 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.235 0.167 2.790 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.239 1.286 -0.768 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.774 1.965 1.657 1.00 0.00 H new ATOM 267 N ILE A 20 2.564 0.034 0.802 1.00 0.00 N ATOM 268 CA ILE A 20 3.083 1.394 0.711 1.00 0.00 C ATOM 269 C ILE A 20 4.381 1.455 -0.096 1.00 0.00 C ATOM 270 O ILE A 20 4.792 2.528 -0.538 1.00 0.00 O ATOM 271 CB ILE A 20 3.332 1.992 2.112 1.00 0.00 C ATOM 272 CG1 ILE A 20 3.756 3.457 2.001 1.00 0.00 C ATOM 273 CG2 ILE A 20 4.383 1.184 2.858 1.00 0.00 C ATOM 274 CD1 ILE A 20 3.164 4.342 3.078 1.00 0.00 C ATOM 0 H ILE A 20 2.516 -0.336 1.752 1.00 0.00 H new ATOM 0 HA ILE A 20 2.322 1.981 0.196 1.00 0.00 H new ATOM 0 HB ILE A 20 2.401 1.946 2.677 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.843 3.517 2.050 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.460 3.840 1.024 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.545 1.620 3.844 1.00 0.00 H new ATOM 0 HG22 ILE A 20 4.040 0.155 2.969 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.318 1.197 2.297 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.508 5.367 2.937 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.076 4.312 3.016 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.481 3.985 4.058 1.00 0.00 H new ATOM 286 N THR A 21 5.026 0.306 -0.285 1.00 0.00 N ATOM 287 CA THR A 21 6.277 0.248 -1.038 1.00 0.00 C ATOM 288 C THR A 21 6.134 0.930 -2.397 1.00 0.00 C ATOM 289 O THR A 21 7.010 1.685 -2.819 1.00 0.00 O ATOM 290 CB THR A 21 6.718 -1.203 -1.231 1.00 0.00 C ATOM 291 OG1 THR A 21 7.969 -1.262 -1.894 1.00 0.00 O ATOM 292 CG2 THR A 21 5.735 -2.027 -2.032 1.00 0.00 C ATOM 0 H THR A 21 4.705 -0.594 0.071 1.00 0.00 H new ATOM 0 HA THR A 21 7.036 0.779 -0.463 1.00 0.00 H new ATOM 0 HB THR A 21 6.782 -1.621 -0.226 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.235 -2.198 -2.007 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.110 -3.046 -2.131 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.772 -2.043 -1.521 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.613 -1.587 -3.022 1.00 0.00 H new ATOM 300 N HIS A 22 5.024 0.659 -3.076 1.00 0.00 N ATOM 301 CA HIS A 22 4.766 1.247 -4.386 1.00 0.00 C ATOM 302 C HIS A 22 3.586 2.212 -4.328 1.00 0.00 C ATOM 303 O HIS A 22 3.546 3.205 -5.054 1.00 0.00 O ATOM 304 CB HIS A 22 4.493 0.148 -5.416 1.00 0.00 C ATOM 305 CG HIS A 22 3.262 -0.652 -5.124 1.00 0.00 C ATOM 306 ND1 HIS A 22 3.300 -1.930 -4.608 1.00 0.00 N ATOM 307 CD2 HIS A 22 1.951 -0.350 -5.279 1.00 0.00 C ATOM 308 CE1 HIS A 22 2.066 -2.380 -4.458 1.00 0.00 C ATOM 309 NE2 HIS A 22 1.230 -1.440 -4.857 1.00 0.00 N ATOM 0 H HIS A 22 4.289 0.036 -2.741 1.00 0.00 H new ATOM 0 HA HIS A 22 5.652 1.806 -4.687 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.396 0.602 -6.402 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.351 -0.523 -5.456 1.00 0.00 H new ATOM 0 HD1 HIS A 22 4.148 -2.448 -4.378 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.548 0.575 -5.663 1.00 0.00 H new ATOM 0 HE1 HIS A 22 1.789 -3.351 -4.074 1.00 0.00 H new ATOM 318 N CYS A 23 2.625 1.911 -3.460 1.00 0.00 N ATOM 319 CA CYS A 23 1.443 2.750 -3.308 1.00 0.00 C ATOM 320 C CYS A 23 1.781 4.041 -2.568 1.00 0.00 C ATOM 321 O CYS A 23 2.458 4.020 -1.541 1.00 0.00 O ATOM 322 CB CYS A 23 0.348 1.990 -2.558 1.00 0.00 C ATOM 323 SG CYS A 23 -0.576 0.807 -3.592 1.00 0.00 S ATOM 0 H CYS A 23 2.642 1.092 -2.852 1.00 0.00 H new ATOM 0 HA CYS A 23 1.081 3.009 -4.303 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.799 1.452 -1.724 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.352 2.709 -2.132 1.00 0.00 H new ATOM 328 N TYR A 24 1.305 5.162 -3.100 1.00 0.00 N ATOM 329 CA TYR A 24 1.557 6.463 -2.491 1.00 0.00 C ATOM 330 C TYR A 24 0.538 7.492 -2.970 1.00 0.00 C ATOM 331 O TYR A 24 -0.395 7.163 -3.702 1.00 0.00 O ATOM 332 CB TYR A 24 2.973 6.938 -2.821 1.00 0.00 C ATOM 333 CG TYR A 24 3.992 6.588 -1.759 1.00 0.00 C ATOM 334 CD1 TYR A 24 3.972 7.212 -0.518 1.00 0.00 C ATOM 335 CD2 TYR A 24 4.974 5.635 -1.998 1.00 0.00 C ATOM 336 CE1 TYR A 24 4.901 6.896 0.455 1.00 0.00 C ATOM 337 CE2 TYR A 24 5.906 5.313 -1.030 1.00 0.00 C ATOM 338 CZ TYR A 24 5.866 5.946 0.193 1.00 0.00 C ATOM 339 OH TYR A 24 6.792 5.628 1.160 1.00 0.00 O ATOM 0 H TYR A 24 0.743 5.196 -3.951 1.00 0.00 H new ATOM 0 HA TYR A 24 1.460 6.357 -1.411 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.283 6.498 -3.769 1.00 0.00 H new ATOM 0 HB3 TYR A 24 2.962 8.019 -2.960 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.218 7.957 -0.310 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.010 5.138 -2.956 1.00 0.00 H new ATOM 0 HE1 TYR A 24 4.872 7.390 1.415 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.662 4.569 -1.231 1.00 0.00 H new ATOM 0 HH TYR A 24 7.400 4.941 0.817 1.00 0.00 H new ATOM 349 N LYS A 25 0.723 8.740 -2.553 1.00 0.00 N ATOM 350 CA LYS A 25 -0.180 9.818 -2.939 1.00 0.00 C ATOM 351 C LYS A 25 0.463 10.715 -3.992 1.00 0.00 C ATOM 352 O LYS A 25 -0.131 10.869 -5.080 1.00 0.00 O ATOM 353 CB LYS A 25 -0.572 10.647 -1.715 1.00 0.00 C ATOM 354 CG LYS A 25 0.599 11.374 -1.073 1.00 0.00 C ATOM 355 CD LYS A 25 0.267 11.823 0.341 1.00 0.00 C ATOM 356 CE LYS A 25 0.562 10.730 1.356 1.00 0.00 C ATOM 357 NZ LYS A 25 2.025 10.511 1.529 1.00 0.00 N ATOM 358 OXT LYS A 25 1.555 11.257 -3.720 1.00 1.00 O ATOM 0 H LYS A 25 1.491 9.030 -1.947 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.077 9.371 -3.367 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.326 11.377 -2.007 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.032 9.992 -0.975 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.469 10.718 -1.053 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.867 12.240 -1.678 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.845 12.714 0.586 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.786 12.100 0.398 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.119 10.997 2.316 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.091 9.801 1.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.199 10.029 2.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.383 9.923 0.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.516 11.428 1.524 1.00 0.00 H new TER 372 LYS A 25 HETATM 373 ZN ZN A 26 -1.454 -0.828 -2.233 1.00 1.00 ZN