USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=7 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 Single : A 1 PHE N :NH3+ 152:sc= 0.111 (180deg=0.0126) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot -170:sc= -0.986 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= -0.0438 X(o=-0.044,f=-0.099) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -2.2 K(o=-2.2,f=-3.7) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -148:sc= -0.348 (180deg=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -1.741 1.558 4.639 1.00 0.00 N ATOM 2 CA PHE A 1 -2.422 0.294 5.025 1.00 0.00 C ATOM 3 C PHE A 1 -2.843 -0.503 3.794 1.00 0.00 C ATOM 4 O PHE A 1 -3.479 0.030 2.885 1.00 0.00 O ATOM 5 CB PHE A 1 -3.647 0.640 5.874 1.00 0.00 C ATOM 6 CG PHE A 1 -3.302 1.182 7.231 1.00 0.00 C ATOM 7 CD1 PHE A 1 -2.864 0.337 8.238 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.417 2.537 7.501 1.00 0.00 C ATOM 9 CE1 PHE A 1 -2.547 0.833 9.488 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.101 3.039 8.748 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.666 2.186 9.744 1.00 0.00 C ATOM 0 H1 PHE A 1 -1.885 2.271 5.382 1.00 0.00 H new ATOM 0 H2 PHE A 1 -0.723 1.382 4.521 1.00 0.00 H new ATOM 0 H3 PHE A 1 -2.138 1.907 3.743 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.731 -0.325 5.597 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -4.252 1.374 5.342 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -4.260 -0.253 5.993 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -2.769 -0.721 8.044 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -3.758 3.208 6.727 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -2.206 0.164 10.264 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -3.194 4.097 8.944 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.419 2.576 10.721 1.00 0.00 H new ATOM 23 N VAL A 2 -2.483 -1.782 3.772 1.00 0.00 N ATOM 24 CA VAL A 2 -2.823 -2.653 2.654 1.00 0.00 C ATOM 25 C VAL A 2 -4.335 -2.739 2.466 1.00 0.00 C ATOM 26 O VAL A 2 -4.833 -2.706 1.341 1.00 0.00 O ATOM 27 CB VAL A 2 -2.254 -4.071 2.853 1.00 0.00 C ATOM 28 CG1 VAL A 2 -2.839 -4.716 4.100 1.00 0.00 C ATOM 29 CG2 VAL A 2 -2.514 -4.932 1.625 1.00 0.00 C ATOM 0 H VAL A 2 -1.956 -2.238 4.516 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.375 -2.216 1.762 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.175 -3.990 2.988 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.424 -5.716 4.221 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.591 -4.112 4.973 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.922 -4.783 4.001 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.104 -5.929 1.786 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.588 -5.005 1.452 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.036 -4.480 0.756 1.00 0.00 H new ATOM 39 N SER A 3 -5.059 -2.852 3.575 1.00 0.00 N ATOM 40 CA SER A 3 -6.513 -2.943 3.532 1.00 0.00 C ATOM 41 C SER A 3 -7.116 -1.705 2.876 1.00 0.00 C ATOM 42 O SER A 3 -8.161 -1.780 2.230 1.00 0.00 O ATOM 43 CB SER A 3 -7.077 -3.112 4.945 1.00 0.00 C ATOM 44 OG SER A 3 -8.184 -3.995 4.950 1.00 0.00 O ATOM 0 H SER A 3 -4.662 -2.883 4.514 1.00 0.00 H new ATOM 0 HA SER A 3 -6.780 -3.815 2.935 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.300 -3.494 5.607 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.380 -2.141 5.337 1.00 0.00 H new ATOM 0 HG SER A 3 -8.525 -4.087 5.864 1.00 0.00 H new ATOM 50 N THR A 4 -6.449 -0.568 3.046 1.00 0.00 N ATOM 51 CA THR A 4 -6.919 0.686 2.470 1.00 0.00 C ATOM 52 C THR A 4 -6.697 0.714 0.960 1.00 0.00 C ATOM 53 O THR A 4 -7.359 1.462 0.240 1.00 0.00 O ATOM 54 CB THR A 4 -6.203 1.870 3.123 1.00 0.00 C ATOM 55 OG1 THR A 4 -6.293 1.792 4.535 1.00 0.00 O ATOM 56 CG2 THR A 4 -6.760 3.212 2.702 1.00 0.00 C ATOM 0 H THR A 4 -5.582 -0.490 3.578 1.00 0.00 H new ATOM 0 HA THR A 4 -7.989 0.764 2.661 1.00 0.00 H new ATOM 0 HB THR A 4 -5.168 1.803 2.788 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.972 2.629 4.930 1.00 0.00 H new ATOM 0 HG21 THR A 4 -6.208 4.008 3.201 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.662 3.324 1.622 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.813 3.272 2.979 1.00 0.00 H new ATOM 64 N CYS A 5 -5.761 -0.102 0.485 1.00 0.00 N ATOM 65 CA CYS A 5 -5.454 -0.169 -0.939 1.00 0.00 C ATOM 66 C CYS A 5 -6.693 -0.540 -1.748 1.00 0.00 C ATOM 67 O CYS A 5 -7.374 -1.520 -1.444 1.00 0.00 O ATOM 68 CB CYS A 5 -4.341 -1.187 -1.194 1.00 0.00 C ATOM 69 SG CYS A 5 -3.498 -0.981 -2.796 1.00 0.00 S ATOM 0 H CYS A 5 -5.202 -0.726 1.066 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.117 0.817 -1.258 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.604 -1.111 -0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.763 -2.191 -1.144 1.00 0.00 H new ATOM 74 N TYR A 6 -6.979 0.249 -2.778 1.00 0.00 N ATOM 75 CA TYR A 6 -8.137 0.004 -3.630 1.00 0.00 C ATOM 76 C TYR A 6 -7.778 -0.928 -4.782 1.00 0.00 C ATOM 77 O TYR A 6 -8.520 -1.859 -5.095 1.00 0.00 O ATOM 78 CB TYR A 6 -8.681 1.324 -4.178 1.00 0.00 C ATOM 79 CG TYR A 6 -7.621 2.209 -4.794 1.00 0.00 C ATOM 80 CD1 TYR A 6 -7.249 2.056 -6.125 1.00 0.00 C ATOM 81 CD2 TYR A 6 -6.991 3.195 -4.046 1.00 0.00 C ATOM 82 CE1 TYR A 6 -6.281 2.863 -6.691 1.00 0.00 C ATOM 83 CE2 TYR A 6 -6.022 4.006 -4.606 1.00 0.00 C ATOM 84 CZ TYR A 6 -5.671 3.835 -5.928 1.00 0.00 C ATOM 85 OH TYR A 6 -4.705 4.640 -6.489 1.00 0.00 O ATOM 0 H TYR A 6 -6.425 1.063 -3.043 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.907 -0.476 -3.025 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -9.443 1.110 -4.927 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -9.172 1.868 -3.371 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -7.724 1.295 -6.726 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -7.263 3.330 -3.010 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.004 2.733 -7.727 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.543 4.769 -4.011 1.00 0.00 H new ATOM 0 HH TYR A 6 -4.376 5.273 -5.817 1.00 0.00 H new ATOM 95 N LEU A 7 -6.636 -0.671 -5.411 1.00 0.00 N ATOM 96 CA LEU A 7 -6.179 -1.488 -6.530 1.00 0.00 C ATOM 97 C LEU A 7 -5.624 -2.824 -6.039 1.00 0.00 C ATOM 98 O LEU A 7 -4.991 -2.891 -4.986 1.00 0.00 O ATOM 99 CB LEU A 7 -5.111 -0.743 -7.332 1.00 0.00 C ATOM 100 CG LEU A 7 -3.802 -0.486 -6.583 1.00 0.00 C ATOM 101 CD1 LEU A 7 -2.857 -1.668 -6.740 1.00 0.00 C ATOM 102 CD2 LEU A 7 -3.145 0.793 -7.081 1.00 0.00 C ATOM 0 H LEU A 7 -6.010 0.096 -5.165 1.00 0.00 H new ATOM 0 HA LEU A 7 -7.035 -1.685 -7.175 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -4.890 -1.315 -8.233 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -5.522 0.214 -7.654 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.029 -0.366 -5.524 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.931 -1.468 -6.201 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.326 -2.565 -6.335 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.636 -1.819 -7.797 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.215 0.960 -6.537 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.931 0.701 -8.146 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.817 1.635 -6.917 1.00 0.00 H new ATOM 114 N PRO A 8 -5.854 -3.909 -6.799 1.00 0.00 N ATOM 115 CA PRO A 8 -5.373 -5.244 -6.434 1.00 0.00 C ATOM 116 C PRO A 8 -3.874 -5.404 -6.665 1.00 0.00 C ATOM 117 O PRO A 8 -3.165 -4.425 -6.905 1.00 0.00 O ATOM 118 CB PRO A 8 -6.158 -6.165 -7.366 1.00 0.00 C ATOM 119 CG PRO A 8 -6.434 -5.333 -8.569 1.00 0.00 C ATOM 120 CD PRO A 8 -6.601 -3.921 -8.073 1.00 0.00 C ATOM 0 HA PRO A 8 -5.520 -5.457 -5.375 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.582 -7.054 -7.622 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.082 -6.507 -6.900 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.615 -5.400 -9.285 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.334 -5.675 -9.081 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.197 -3.197 -8.781 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.651 -3.670 -7.924 1.00 0.00 H new ATOM 128 N LYS A 9 -3.398 -6.642 -6.592 1.00 0.00 N ATOM 129 CA LYS A 9 -1.982 -6.930 -6.795 1.00 0.00 C ATOM 130 C LYS A 9 -1.124 -6.198 -5.768 1.00 0.00 C ATOM 131 O LYS A 9 -0.039 -5.711 -6.084 1.00 0.00 O ATOM 132 CB LYS A 9 -1.558 -6.532 -8.210 1.00 0.00 C ATOM 133 CG LYS A 9 -2.531 -6.982 -9.287 1.00 0.00 C ATOM 134 CD LYS A 9 -1.977 -6.729 -10.679 1.00 0.00 C ATOM 135 CE LYS A 9 -1.374 -7.990 -11.277 1.00 0.00 C ATOM 136 NZ LYS A 9 -2.380 -8.780 -12.039 1.00 0.00 N ATOM 0 H LYS A 9 -3.971 -7.462 -6.394 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.832 -8.002 -6.666 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.453 -5.448 -8.257 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.576 -6.957 -8.419 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.743 -8.044 -9.166 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.476 -6.453 -9.169 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.773 -6.362 -11.327 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.218 -5.948 -10.633 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.549 -7.720 -11.937 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.957 -8.606 -10.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.929 -9.631 -12.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.155 -9.060 -11.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.760 -8.202 -12.815 1.00 0.00 H new ATOM 150 N CYS A 10 -1.617 -6.126 -4.536 1.00 0.00 N ATOM 151 CA CYS A 10 -0.894 -5.454 -3.463 1.00 0.00 C ATOM 152 C CYS A 10 -0.961 -6.263 -2.171 1.00 0.00 C ATOM 153 O CYS A 10 0.056 -6.494 -1.517 1.00 0.00 O ATOM 154 CB CYS A 10 -1.465 -4.053 -3.234 1.00 0.00 C ATOM 155 SG CYS A 10 -0.198 -2.758 -3.034 1.00 0.00 S ATOM 0 H CYS A 10 -2.513 -6.524 -4.256 1.00 0.00 H new ATOM 0 HA CYS A 10 0.151 -5.368 -3.761 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.107 -3.792 -4.075 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.096 -4.070 -2.345 1.00 0.00 H new ATOM 160 N ALA A 11 -2.166 -6.693 -1.810 1.00 0.00 N ATOM 161 CA ALA A 11 -2.365 -7.477 -0.597 1.00 0.00 C ATOM 162 C ALA A 11 -2.249 -8.970 -0.885 1.00 0.00 C ATOM 163 O ALA A 11 -3.221 -9.613 -1.281 1.00 0.00 O ATOM 164 CB ALA A 11 -3.720 -7.159 0.019 1.00 0.00 C ATOM 0 H ALA A 11 -3.018 -6.512 -2.340 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.583 -7.209 0.114 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.856 -7.751 0.924 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.767 -6.099 0.268 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.509 -7.399 -0.694 1.00 0.00 H new ATOM 170 N ALA A 12 -1.055 -9.516 -0.682 1.00 0.00 N ATOM 171 CA ALA A 12 -0.813 -10.934 -0.920 1.00 0.00 C ATOM 172 C ALA A 12 -0.660 -11.693 0.393 1.00 0.00 C ATOM 173 O ALA A 12 -1.023 -12.865 0.490 1.00 0.00 O ATOM 174 CB ALA A 12 0.424 -11.119 -1.787 1.00 0.00 C ATOM 0 H ALA A 12 -0.240 -8.998 -0.353 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.676 -11.342 -1.446 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.593 -12.182 -1.957 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.276 -10.618 -2.743 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.290 -10.690 -1.282 1.00 0.00 H new ATOM 180 N ALA A 13 -0.120 -11.018 1.402 1.00 0.00 N ATOM 181 CA ALA A 13 0.080 -11.629 2.710 1.00 0.00 C ATOM 182 C ALA A 13 -0.200 -10.634 3.832 1.00 0.00 C ATOM 183 O ALA A 13 0.386 -10.718 4.910 1.00 0.00 O ATOM 184 CB ALA A 13 1.496 -12.172 2.826 1.00 0.00 C ATOM 0 H ALA A 13 0.187 -10.047 1.339 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.625 -12.454 2.809 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.632 -12.626 3.808 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.662 -12.922 2.053 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.209 -11.358 2.700 1.00 0.00 H new ATOM 190 N ALA A 14 -1.101 -9.692 3.569 1.00 0.00 N ATOM 191 CA ALA A 14 -1.459 -8.681 4.557 1.00 0.00 C ATOM 192 C ALA A 14 -0.237 -7.879 4.993 1.00 0.00 C ATOM 193 O ALA A 14 -0.164 -7.409 6.128 1.00 0.00 O ATOM 194 CB ALA A 14 -2.122 -9.334 5.762 1.00 0.00 C ATOM 0 H ALA A 14 -1.596 -9.608 2.681 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.166 -7.992 4.095 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.384 -8.568 6.492 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.024 -9.855 5.443 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.433 -10.046 6.215 1.00 0.00 H new ATOM 200 N ASN A 15 0.719 -7.726 4.083 1.00 0.00 N ATOM 201 CA ASN A 15 1.938 -6.980 4.375 1.00 0.00 C ATOM 202 C ASN A 15 1.765 -5.503 4.037 1.00 0.00 C ATOM 203 O ASN A 15 1.675 -5.130 2.867 1.00 0.00 O ATOM 204 CB ASN A 15 3.117 -7.562 3.591 1.00 0.00 C ATOM 205 CG ASN A 15 4.381 -7.641 4.422 1.00 0.00 C ATOM 206 OD1 ASN A 15 4.399 -8.255 5.490 1.00 0.00 O ATOM 207 ND2 ASN A 15 5.449 -7.017 3.937 1.00 0.00 N ATOM 0 H ASN A 15 0.674 -8.108 3.138 1.00 0.00 H new ATOM 0 HA ASN A 15 2.142 -7.068 5.442 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.856 -8.559 3.235 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.303 -6.948 2.710 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.328 -7.035 4.454 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.390 -6.520 3.048 1.00 0.00 H new ATOM 214 N VAL A 16 1.719 -4.667 5.068 1.00 0.00 N ATOM 215 CA VAL A 16 1.556 -3.230 4.881 1.00 0.00 C ATOM 216 C VAL A 16 2.744 -2.635 4.131 1.00 0.00 C ATOM 217 O VAL A 16 2.577 -1.770 3.271 1.00 0.00 O ATOM 218 CB VAL A 16 1.394 -2.503 6.231 1.00 0.00 C ATOM 219 CG1 VAL A 16 2.629 -2.695 7.099 1.00 0.00 C ATOM 220 CG2 VAL A 16 1.110 -1.024 6.014 1.00 0.00 C ATOM 0 H VAL A 16 1.792 -4.960 6.042 1.00 0.00 H new ATOM 0 HA VAL A 16 0.651 -3.087 4.291 1.00 0.00 H new ATOM 0 HB VAL A 16 0.543 -2.940 6.753 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.493 -2.174 8.046 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.779 -3.758 7.288 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.501 -2.291 6.585 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.999 -0.529 6.979 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.937 -0.571 5.467 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.190 -0.910 5.440 1.00 0.00 H new ATOM 230 N ALA A 17 3.943 -3.106 4.461 1.00 0.00 N ATOM 231 CA ALA A 17 5.157 -2.619 3.817 1.00 0.00 C ATOM 232 C ALA A 17 5.107 -2.847 2.310 1.00 0.00 C ATOM 233 O ALA A 17 5.346 -1.929 1.526 1.00 0.00 O ATOM 234 CB ALA A 17 6.381 -3.297 4.416 1.00 0.00 C ATOM 0 H ALA A 17 4.099 -3.823 5.169 1.00 0.00 H new ATOM 0 HA ALA A 17 5.228 -1.546 3.994 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.280 -2.924 3.926 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.432 -3.079 5.483 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.308 -4.375 4.269 1.00 0.00 H new ATOM 240 N ALA A 18 4.791 -4.075 1.913 1.00 0.00 N ATOM 241 CA ALA A 18 4.704 -4.424 0.498 1.00 0.00 C ATOM 242 C ALA A 18 3.690 -3.543 -0.228 1.00 0.00 C ATOM 243 O ALA A 18 3.729 -3.416 -1.451 1.00 0.00 O ATOM 244 CB ALA A 18 4.340 -5.892 0.339 1.00 0.00 C ATOM 0 H ALA A 18 4.591 -4.846 2.550 1.00 0.00 H new ATOM 0 HA ALA A 18 5.681 -4.251 0.047 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.278 -6.139 -0.721 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.104 -6.510 0.812 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.376 -6.081 0.812 1.00 0.00 H new ATOM 250 N HIS A 19 2.782 -2.937 0.533 1.00 0.00 N ATOM 251 CA HIS A 19 1.759 -2.071 -0.039 1.00 0.00 C ATOM 252 C HIS A 19 2.264 -0.633 -0.145 1.00 0.00 C ATOM 253 O HIS A 19 2.398 -0.091 -1.242 1.00 0.00 O ATOM 254 CB HIS A 19 0.484 -2.138 0.816 1.00 0.00 C ATOM 255 CG HIS A 19 -0.374 -0.909 0.747 1.00 0.00 C ATOM 256 ND1 HIS A 19 -0.957 -0.500 -0.428 1.00 0.00 N ATOM 257 CD2 HIS A 19 -0.715 -0.042 1.733 1.00 0.00 C ATOM 258 CE1 HIS A 19 -1.632 0.596 -0.137 1.00 0.00 C ATOM 259 NE2 HIS A 19 -1.516 0.913 1.161 1.00 0.00 N ATOM 0 H HIS A 19 2.735 -3.031 1.548 1.00 0.00 H new ATOM 0 HA HIS A 19 1.527 -2.418 -1.046 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.107 -2.997 0.499 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.766 -2.311 1.854 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.414 -0.094 2.769 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.205 1.166 -0.853 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.942 1.711 1.632 1.00 0.00 H new ATOM 267 N ILE A 20 2.536 -0.020 1.003 1.00 0.00 N ATOM 268 CA ILE A 20 3.018 1.356 1.041 1.00 0.00 C ATOM 269 C ILE A 20 4.342 1.517 0.294 1.00 0.00 C ATOM 270 O ILE A 20 4.721 2.628 -0.075 1.00 0.00 O ATOM 271 CB ILE A 20 3.194 1.844 2.494 1.00 0.00 C ATOM 272 CG1 ILE A 20 3.581 3.325 2.521 1.00 0.00 C ATOM 273 CG2 ILE A 20 4.241 1.005 3.215 1.00 0.00 C ATOM 274 CD1 ILE A 20 2.548 4.231 1.886 1.00 0.00 C ATOM 0 H ILE A 20 2.431 -0.455 1.920 1.00 0.00 H new ATOM 0 HA ILE A 20 2.262 1.963 0.544 1.00 0.00 H new ATOM 0 HB ILE A 20 2.243 1.729 3.013 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.736 3.633 3.555 1.00 0.00 H new ATOM 0 HG13 ILE A 20 4.532 3.453 2.004 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.352 1.363 4.238 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.926 -0.038 3.228 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.195 1.089 2.695 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.888 5.265 1.941 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.409 3.949 0.842 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.601 4.132 2.417 1.00 0.00 H new ATOM 286 N THR A 21 5.044 0.407 0.076 1.00 0.00 N ATOM 287 CA THR A 21 6.327 0.439 -0.625 1.00 0.00 C ATOM 288 C THR A 21 6.230 1.246 -1.918 1.00 0.00 C ATOM 289 O THR A 21 7.081 2.089 -2.200 1.00 0.00 O ATOM 290 CB THR A 21 6.802 -0.981 -0.935 1.00 0.00 C ATOM 291 OG1 THR A 21 8.070 -0.959 -1.565 1.00 0.00 O ATOM 292 CG2 THR A 21 5.856 -1.745 -1.835 1.00 0.00 C ATOM 0 H THR A 21 4.748 -0.523 0.373 1.00 0.00 H new ATOM 0 HA THR A 21 7.051 0.924 0.030 1.00 0.00 H new ATOM 0 HB THR A 21 6.849 -1.487 0.029 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.357 -1.877 -1.754 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.253 -2.744 -2.015 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.880 -1.823 -1.355 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.752 -1.219 -2.784 1.00 0.00 H new ATOM 300 N HIS A 22 5.188 0.981 -2.700 1.00 0.00 N ATOM 301 CA HIS A 22 4.984 1.684 -3.963 1.00 0.00 C ATOM 302 C HIS A 22 3.750 2.580 -3.897 1.00 0.00 C ATOM 303 O HIS A 22 3.688 3.614 -4.561 1.00 0.00 O ATOM 304 CB HIS A 22 4.839 0.683 -5.110 1.00 0.00 C ATOM 305 CG HIS A 22 3.661 -0.230 -4.965 1.00 0.00 C ATOM 306 ND1 HIS A 22 3.757 -1.509 -4.457 1.00 0.00 N ATOM 307 CD2 HIS A 22 2.354 -0.043 -5.266 1.00 0.00 C ATOM 308 CE1 HIS A 22 2.560 -2.069 -4.452 1.00 0.00 C ATOM 309 NE2 HIS A 22 1.692 -1.200 -4.937 1.00 0.00 N ATOM 0 H HIS A 22 4.473 0.287 -2.483 1.00 0.00 H new ATOM 0 HA HIS A 22 5.857 2.312 -4.144 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.751 1.230 -6.049 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.747 0.083 -5.174 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.914 0.849 -5.686 1.00 0.00 H new ATOM 0 HE1 HIS A 22 2.331 -3.067 -4.110 1.00 0.00 H new ATOM 0 HE2 HIS A 22 0.691 -1.362 -5.049 1.00 0.00 H new ATOM 318 N CYS A 23 2.772 2.178 -3.092 1.00 0.00 N ATOM 319 CA CYS A 23 1.543 2.949 -2.942 1.00 0.00 C ATOM 320 C CYS A 23 1.772 4.177 -2.067 1.00 0.00 C ATOM 321 O CYS A 23 2.296 4.071 -0.959 1.00 0.00 O ATOM 322 CB CYS A 23 0.441 2.077 -2.338 1.00 0.00 C ATOM 323 SG CYS A 23 -0.378 0.975 -3.538 1.00 0.00 S ATOM 0 H CYS A 23 2.806 1.325 -2.534 1.00 0.00 H new ATOM 0 HA CYS A 23 1.232 3.284 -3.931 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.868 1.472 -1.538 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.310 2.723 -1.883 1.00 0.00 H new ATOM 328 N TYR A 24 1.376 5.340 -2.573 1.00 0.00 N ATOM 329 CA TYR A 24 1.539 6.588 -1.838 1.00 0.00 C ATOM 330 C TYR A 24 0.351 7.516 -2.073 1.00 0.00 C ATOM 331 O TYR A 24 -0.515 7.235 -2.901 1.00 0.00 O ATOM 332 CB TYR A 24 2.836 7.286 -2.255 1.00 0.00 C ATOM 333 CG TYR A 24 4.023 6.920 -1.395 1.00 0.00 C ATOM 334 CD1 TYR A 24 4.585 5.650 -1.456 1.00 0.00 C ATOM 335 CD2 TYR A 24 4.583 7.844 -0.521 1.00 0.00 C ATOM 336 CE1 TYR A 24 5.671 5.312 -0.671 1.00 0.00 C ATOM 337 CE2 TYR A 24 5.669 7.513 0.267 1.00 0.00 C ATOM 338 CZ TYR A 24 6.209 6.247 0.189 1.00 0.00 C ATOM 339 OH TYR A 24 7.291 5.914 0.972 1.00 0.00 O ATOM 0 H TYR A 24 0.940 5.444 -3.489 1.00 0.00 H new ATOM 0 HA TYR A 24 1.588 6.351 -0.775 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.058 7.033 -3.292 1.00 0.00 H new ATOM 0 HB3 TYR A 24 2.687 8.365 -2.214 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.166 4.915 -2.128 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.163 8.837 -0.457 1.00 0.00 H new ATOM 0 HE1 TYR A 24 6.096 4.321 -0.730 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.093 8.243 0.941 1.00 0.00 H new ATOM 0 HH TYR A 24 7.548 6.685 1.520 1.00 0.00 H new ATOM 349 N LYS A 25 0.317 8.623 -1.338 1.00 0.00 N ATOM 350 CA LYS A 25 -0.764 9.593 -1.467 1.00 0.00 C ATOM 351 C LYS A 25 -2.108 8.956 -1.129 1.00 0.00 C ATOM 352 O LYS A 25 -2.133 7.738 -0.853 1.00 0.00 O ATOM 353 CB LYS A 25 -0.799 10.166 -2.884 1.00 0.00 C ATOM 354 CG LYS A 25 0.144 11.339 -3.090 1.00 0.00 C ATOM 355 CD LYS A 25 -0.523 12.659 -2.737 1.00 0.00 C ATOM 356 CE LYS A 25 0.447 13.610 -2.057 1.00 0.00 C ATOM 357 NZ LYS A 25 1.107 12.983 -0.879 1.00 0.00 N ATOM 358 OXT LYS A 25 -3.126 9.681 -1.144 1.00 1.00 O ATOM 0 H LYS A 25 1.025 8.870 -0.647 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.578 10.403 -0.762 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.544 9.377 -3.592 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.816 10.484 -3.113 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.034 11.204 -2.475 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.475 11.363 -4.128 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.915 13.123 -3.642 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.373 12.474 -2.080 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.206 13.927 -2.772 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.086 14.506 -1.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.302 13.711 -0.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.480 12.258 -0.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.001 12.542 -1.176 1.00 0.00 H new TER 372 LYS A 25 HETATM 373 ZN ZN A 26 -1.241 -0.815 -2.381 1.00 1.00 ZN