USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 168 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 ALA N :NH3+ -110:sc= 0.0415 (180deg=-0.0582) USER MOD Single : A 3 SER OG : 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= -0.175 K(o=-0.17,f=-1.8!) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -5.81! C(o=-5.8!,f=-9!) USER MOD Single : A 25 LYS NZ :NH3+ -145:sc=-0.00665 (180deg=-0.272) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.851 4.618 3.844 1.00 0.00 N ATOM 2 CA ALA A 1 -1.902 3.258 4.441 1.00 0.00 C ATOM 3 C ALA A 1 -2.626 2.282 3.520 1.00 0.00 C ATOM 4 O ALA A 1 -3.470 2.681 2.716 1.00 0.00 O ATOM 5 CB ALA A 1 -2.585 3.305 5.800 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.873 4.839 3.566 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.465 4.652 3.006 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.178 5.316 4.542 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.879 2.906 4.571 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.616 2.302 6.227 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.028 3.965 6.465 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.601 3.681 5.684 1.00 0.00 H new ATOM 13 N VAL A 2 -2.291 1.002 3.642 1.00 0.00 N ATOM 14 CA VAL A 2 -2.908 -0.032 2.820 1.00 0.00 C ATOM 15 C VAL A 2 -4.422 -0.056 3.013 1.00 0.00 C ATOM 16 O VAL A 2 -5.168 -0.415 2.102 1.00 0.00 O ATOM 17 CB VAL A 2 -2.332 -1.425 3.144 1.00 0.00 C ATOM 18 CG1 VAL A 2 -2.612 -1.799 4.592 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.895 -2.473 2.195 1.00 0.00 C ATOM 0 H VAL A 2 -1.595 0.656 4.303 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.683 0.210 1.781 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.251 -1.389 3.007 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.197 -2.785 4.800 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.151 -1.065 5.253 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.689 -1.815 4.762 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.476 -3.449 2.441 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.980 -2.509 2.294 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.633 -2.213 1.169 1.00 0.00 H new ATOM 29 N SER A 3 -4.869 0.328 4.204 1.00 0.00 N ATOM 30 CA SER A 3 -6.293 0.350 4.516 1.00 0.00 C ATOM 31 C SER A 3 -7.032 1.332 3.612 1.00 0.00 C ATOM 32 O SER A 3 -8.201 1.128 3.283 1.00 0.00 O ATOM 33 CB SER A 3 -6.510 0.727 5.982 1.00 0.00 C ATOM 34 OG SER A 3 -7.638 0.058 6.519 1.00 0.00 O ATOM 0 H SER A 3 -4.265 0.628 4.969 1.00 0.00 H new ATOM 0 HA SER A 3 -6.693 -0.649 4.342 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.622 0.473 6.561 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.648 1.805 6.067 1.00 0.00 H new ATOM 0 HG SER A 3 -7.754 0.315 7.458 1.00 0.00 H new ATOM 40 N ALA A 4 -6.343 2.396 3.214 1.00 0.00 N ATOM 41 CA ALA A 4 -6.934 3.409 2.348 1.00 0.00 C ATOM 42 C ALA A 4 -6.248 3.439 0.986 1.00 0.00 C ATOM 43 O ALA A 4 -6.218 4.473 0.319 1.00 0.00 O ATOM 44 CB ALA A 4 -6.857 4.777 3.009 1.00 0.00 C ATOM 0 H ALA A 4 -5.375 2.579 3.477 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.981 3.150 2.191 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.302 5.524 2.352 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.400 4.756 3.954 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.814 5.033 3.196 1.00 0.00 H new ATOM 50 N CYS A 5 -5.699 2.299 0.578 1.00 0.00 N ATOM 51 CA CYS A 5 -5.015 2.197 -0.706 1.00 0.00 C ATOM 52 C CYS A 5 -6.017 2.189 -1.856 1.00 0.00 C ATOM 53 O CYS A 5 -7.132 1.686 -1.721 1.00 0.00 O ATOM 54 CB CYS A 5 -4.155 0.930 -0.746 1.00 0.00 C ATOM 55 SG CYS A 5 -3.437 0.555 -2.379 1.00 0.00 S ATOM 0 H CYS A 5 -5.715 1.434 1.118 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.370 3.068 -0.821 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.346 1.032 -0.022 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.763 0.083 -0.427 1.00 0.00 H new ATOM 60 N ALA A 6 -5.606 2.746 -2.990 1.00 0.00 N ATOM 61 CA ALA A 6 -6.460 2.802 -4.169 1.00 0.00 C ATOM 62 C ALA A 6 -5.951 1.864 -5.259 1.00 0.00 C ATOM 63 O ALA A 6 -6.711 1.442 -6.131 1.00 0.00 O ATOM 64 CB ALA A 6 -6.542 4.228 -4.693 1.00 0.00 C ATOM 0 H ALA A 6 -4.685 3.166 -3.117 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.459 2.474 -3.881 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.183 4.256 -5.574 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.958 4.876 -3.921 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.544 4.576 -4.960 1.00 0.00 H new ATOM 70 N LEU A 7 -4.662 1.541 -5.207 1.00 0.00 N ATOM 71 CA LEU A 7 -4.056 0.652 -6.192 1.00 0.00 C ATOM 72 C LEU A 7 -4.662 -0.749 -6.113 1.00 0.00 C ATOM 73 O LEU A 7 -4.899 -1.268 -5.023 1.00 0.00 O ATOM 74 CB LEU A 7 -2.543 0.575 -5.980 1.00 0.00 C ATOM 75 CG LEU A 7 -1.732 1.656 -6.697 1.00 0.00 C ATOM 76 CD1 LEU A 7 -0.293 1.660 -6.200 1.00 0.00 C ATOM 77 CD2 LEU A 7 -1.777 1.446 -8.202 1.00 0.00 C ATOM 0 H LEU A 7 -4.018 1.882 -4.493 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.259 1.061 -7.182 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.338 0.637 -4.911 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.194 -0.402 -6.315 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.176 2.626 -6.473 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.270 2.435 -6.721 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.279 1.859 -5.128 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.162 0.689 -6.395 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.195 2.224 -8.696 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.358 0.470 -8.446 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.810 1.493 -8.545 1.00 0.00 H new ATOM 89 N PRO A 8 -4.923 -1.381 -7.272 1.00 0.00 N ATOM 90 CA PRO A 8 -5.502 -2.725 -7.325 1.00 0.00 C ATOM 91 C PRO A 8 -4.464 -3.812 -7.065 1.00 0.00 C ATOM 92 O PRO A 8 -3.366 -3.780 -7.619 1.00 0.00 O ATOM 93 CB PRO A 8 -6.025 -2.815 -8.755 1.00 0.00 C ATOM 94 CG PRO A 8 -5.103 -1.951 -9.544 1.00 0.00 C ATOM 95 CD PRO A 8 -4.674 -0.837 -8.623 1.00 0.00 C ATOM 0 HA PRO A 8 -6.266 -2.877 -6.563 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.014 -3.843 -9.118 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.055 -2.464 -8.824 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.241 -2.520 -9.894 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.603 -1.554 -10.428 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.623 -0.583 -8.765 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.248 0.072 -8.800 1.00 0.00 H new ATOM 103 N LYS A 9 -4.821 -4.776 -6.221 1.00 0.00 N ATOM 104 CA LYS A 9 -3.919 -5.874 -5.889 1.00 0.00 C ATOM 105 C LYS A 9 -2.610 -5.348 -5.309 1.00 0.00 C ATOM 106 O LYS A 9 -1.554 -5.960 -5.476 1.00 0.00 O ATOM 107 CB LYS A 9 -3.636 -6.722 -7.130 1.00 0.00 C ATOM 108 CG LYS A 9 -3.409 -8.193 -6.823 1.00 0.00 C ATOM 109 CD LYS A 9 -4.720 -8.963 -6.789 1.00 0.00 C ATOM 110 CE LYS A 9 -5.210 -9.165 -5.365 1.00 0.00 C ATOM 111 NZ LYS A 9 -4.854 -10.513 -4.841 1.00 0.00 N ATOM 0 H LYS A 9 -5.727 -4.819 -5.755 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.405 -6.495 -5.136 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.473 -6.629 -7.822 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.757 -6.326 -7.638 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.751 -8.626 -7.576 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.903 -8.292 -5.863 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.475 -8.424 -7.362 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.587 -9.932 -7.270 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.778 -8.399 -4.720 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.292 -9.037 -5.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.206 -10.611 -3.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.287 -11.244 -5.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.820 -10.626 -4.848 1.00 0.00 H new ATOM 125 N CYS A 10 -2.687 -4.209 -4.629 1.00 0.00 N ATOM 126 CA CYS A 10 -1.510 -3.597 -4.024 1.00 0.00 C ATOM 127 C CYS A 10 -0.967 -4.461 -2.890 1.00 0.00 C ATOM 128 O CYS A 10 0.228 -4.749 -2.831 1.00 0.00 O ATOM 129 CB CYS A 10 -1.852 -2.203 -3.497 1.00 0.00 C ATOM 130 SG CYS A 10 -0.498 -0.993 -3.648 1.00 0.00 S ATOM 0 H CYS A 10 -3.553 -3.691 -4.483 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.740 -3.512 -4.791 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.722 -1.827 -4.035 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.137 -2.283 -2.448 1.00 0.00 H new ATOM 135 N ALA A 11 -1.855 -4.870 -1.989 1.00 0.00 N ATOM 136 CA ALA A 11 -1.467 -5.701 -0.855 1.00 0.00 C ATOM 137 C ALA A 11 -0.795 -6.989 -1.317 1.00 0.00 C ATOM 138 O ALA A 11 -1.426 -7.838 -1.946 1.00 0.00 O ATOM 139 CB ALA A 11 -2.681 -6.016 0.006 1.00 0.00 C ATOM 0 H ALA A 11 -2.848 -4.639 -2.022 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.745 -5.143 -0.259 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.378 -6.637 0.849 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.115 -5.087 0.377 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.421 -6.550 -0.590 1.00 0.00 H new ATOM 145 N ALA A 12 0.489 -7.126 -1.003 1.00 0.00 N ATOM 146 CA ALA A 12 1.247 -8.310 -1.386 1.00 0.00 C ATOM 147 C ALA A 12 1.250 -9.348 -0.269 1.00 0.00 C ATOM 148 O ALA A 12 1.347 -10.548 -0.524 1.00 0.00 O ATOM 149 CB ALA A 12 2.672 -7.926 -1.756 1.00 0.00 C ATOM 0 H ALA A 12 1.026 -6.431 -0.484 1.00 0.00 H new ATOM 0 HA ALA A 12 0.763 -8.754 -2.256 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.228 -8.820 -2.040 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.655 -7.228 -2.593 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.156 -7.455 -0.900 1.00 0.00 H new ATOM 155 N ALA A 13 1.143 -8.879 0.971 1.00 0.00 N ATOM 156 CA ALA A 13 1.133 -9.766 2.125 1.00 0.00 C ATOM 157 C ALA A 13 0.797 -9.004 3.402 1.00 0.00 C ATOM 158 O ALA A 13 1.316 -9.312 4.475 1.00 0.00 O ATOM 159 CB ALA A 13 2.476 -10.467 2.263 1.00 0.00 C ATOM 0 H ALA A 13 1.062 -7.888 1.200 1.00 0.00 H new ATOM 0 HA ALA A 13 0.358 -10.517 1.968 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.454 -11.127 3.130 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.674 -11.053 1.366 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.263 -9.724 2.392 1.00 0.00 H new ATOM 165 N ALA A 14 -0.074 -8.008 3.280 1.00 0.00 N ATOM 166 CA ALA A 14 -0.480 -7.202 4.425 1.00 0.00 C ATOM 167 C ALA A 14 0.714 -6.471 5.033 1.00 0.00 C ATOM 168 O ALA A 14 1.030 -6.646 6.210 1.00 0.00 O ATOM 169 CB ALA A 14 -1.158 -8.075 5.470 1.00 0.00 C ATOM 0 H ALA A 14 -0.512 -7.740 2.399 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.191 -6.453 4.078 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.456 -7.461 6.320 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.040 -8.545 5.035 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.464 -8.846 5.806 1.00 0.00 H new ATOM 175 N ASN A 15 1.372 -5.649 4.222 1.00 0.00 N ATOM 176 CA ASN A 15 2.530 -4.889 4.679 1.00 0.00 C ATOM 177 C ASN A 15 2.460 -3.451 4.198 1.00 0.00 C ATOM 178 O ASN A 15 2.836 -3.132 3.070 1.00 0.00 O ATOM 179 CB ASN A 15 3.826 -5.544 4.202 1.00 0.00 C ATOM 180 CG ASN A 15 4.963 -5.367 5.190 1.00 0.00 C ATOM 181 OD1 ASN A 15 4.739 -5.239 6.394 1.00 0.00 O ATOM 182 ND2 ASN A 15 6.190 -5.356 4.685 1.00 0.00 N ATOM 0 H ASN A 15 1.123 -5.492 3.245 1.00 0.00 H new ATOM 0 HA ASN A 15 2.521 -4.886 5.769 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.653 -6.608 4.038 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.113 -5.116 3.241 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.994 -5.238 5.301 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.329 -5.466 3.680 1.00 0.00 H new ATOM 189 N VAL A 16 1.982 -2.593 5.082 1.00 0.00 N ATOM 190 CA VAL A 16 1.850 -1.174 4.808 1.00 0.00 C ATOM 191 C VAL A 16 3.114 -0.614 4.152 1.00 0.00 C ATOM 192 O VAL A 16 3.039 0.126 3.172 1.00 0.00 O ATOM 193 CB VAL A 16 1.554 -0.428 6.124 1.00 0.00 C ATOM 194 CG1 VAL A 16 2.109 0.992 6.109 1.00 0.00 C ATOM 195 CG2 VAL A 16 0.059 -0.417 6.401 1.00 0.00 C ATOM 0 H VAL A 16 1.673 -2.863 6.016 1.00 0.00 H new ATOM 0 HA VAL A 16 1.026 -1.029 4.110 1.00 0.00 H new ATOM 0 HB VAL A 16 2.058 -0.964 6.928 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.879 1.483 7.055 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.190 0.959 5.971 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.656 1.551 5.290 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.134 0.113 7.333 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.459 0.085 5.584 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.303 -1.442 6.485 1.00 0.00 H new ATOM 205 N ALA A 17 4.271 -0.975 4.699 1.00 0.00 N ATOM 206 CA ALA A 17 5.544 -0.507 4.162 1.00 0.00 C ATOM 207 C ALA A 17 5.655 -0.825 2.676 1.00 0.00 C ATOM 208 O ALA A 17 5.964 0.048 1.865 1.00 0.00 O ATOM 209 CB ALA A 17 6.703 -1.130 4.927 1.00 0.00 C ATOM 0 H ALA A 17 4.353 -1.588 5.510 1.00 0.00 H new ATOM 0 HA ALA A 17 5.588 0.575 4.283 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.646 -0.771 4.515 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.637 -0.850 5.978 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.657 -2.215 4.837 1.00 0.00 H new ATOM 215 N ALA A 18 5.388 -2.078 2.323 1.00 0.00 N ATOM 216 CA ALA A 18 5.445 -2.505 0.931 1.00 0.00 C ATOM 217 C ALA A 18 4.445 -1.724 0.085 1.00 0.00 C ATOM 218 O ALA A 18 4.596 -1.617 -1.132 1.00 0.00 O ATOM 219 CB ALA A 18 5.179 -3.999 0.825 1.00 0.00 C ATOM 0 H ALA A 18 5.131 -2.814 2.981 1.00 0.00 H new ATOM 0 HA ALA A 18 6.446 -2.301 0.550 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.225 -4.303 -0.221 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.932 -4.544 1.395 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.190 -4.222 1.225 1.00 0.00 H new ATOM 225 N HIS A 19 3.423 -1.177 0.740 1.00 0.00 N ATOM 226 CA HIS A 19 2.398 -0.403 0.053 1.00 0.00 C ATOM 227 C HIS A 19 2.772 1.080 -0.022 1.00 0.00 C ATOM 228 O HIS A 19 2.952 1.628 -1.106 1.00 0.00 O ATOM 229 CB HIS A 19 1.042 -0.587 0.751 1.00 0.00 C ATOM 230 CG HIS A 19 0.152 0.617 0.673 1.00 0.00 C ATOM 231 ND1 HIS A 19 -0.517 0.964 -0.480 1.00 0.00 N ATOM 232 CD2 HIS A 19 -0.099 1.548 1.624 1.00 0.00 C ATOM 233 CE1 HIS A 19 -1.139 2.091 -0.205 1.00 0.00 C ATOM 234 NE2 HIS A 19 -0.922 2.484 1.056 1.00 0.00 N ATOM 0 H HIS A 19 3.285 -1.257 1.747 1.00 0.00 H new ATOM 0 HA HIS A 19 2.322 -0.773 -0.969 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.527 -1.437 0.305 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.214 -0.833 1.799 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.278 1.552 2.636 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.750 2.633 -0.911 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.297 3.319 1.507 1.00 0.00 H new ATOM 242 N MET A 20 2.876 1.730 1.132 1.00 0.00 N ATOM 243 CA MET A 20 3.212 3.153 1.180 1.00 0.00 C ATOM 244 C MET A 20 4.439 3.477 0.324 1.00 0.00 C ATOM 245 O MET A 20 4.621 4.617 -0.102 1.00 0.00 O ATOM 246 CB MET A 20 3.456 3.588 2.625 1.00 0.00 C ATOM 247 CG MET A 20 2.972 4.996 2.927 1.00 0.00 C ATOM 248 SD MET A 20 2.338 5.169 4.605 1.00 0.00 S ATOM 249 CE MET A 20 3.864 5.229 5.539 1.00 0.00 C ATOM 0 H MET A 20 2.734 1.298 2.045 1.00 0.00 H new ATOM 0 HA MET A 20 2.365 3.704 0.771 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.955 2.889 3.295 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.523 3.526 2.839 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.793 5.697 2.779 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.190 5.267 2.218 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.637 5.335 6.600 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.425 4.309 5.378 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.460 6.080 5.208 1.00 0.00 H new ATOM 259 N THR A 21 5.281 2.476 0.084 1.00 0.00 N ATOM 260 CA THR A 21 6.493 2.663 -0.711 1.00 0.00 C ATOM 261 C THR A 21 6.189 3.291 -2.073 1.00 0.00 C ATOM 262 O THR A 21 7.064 3.902 -2.688 1.00 0.00 O ATOM 263 CB THR A 21 7.209 1.325 -0.905 1.00 0.00 C ATOM 264 OG1 THR A 21 8.458 1.514 -1.543 1.00 0.00 O ATOM 265 CG2 THR A 21 6.415 0.336 -1.731 1.00 0.00 C ATOM 0 H THR A 21 5.147 1.525 0.429 1.00 0.00 H new ATOM 0 HA THR A 21 7.141 3.348 -0.164 1.00 0.00 H new ATOM 0 HB THR A 21 7.336 0.916 0.097 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.902 0.648 -1.657 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.979 -0.591 -1.830 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.464 0.131 -1.239 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.229 0.755 -2.720 1.00 0.00 H new ATOM 273 N HIS A 22 4.955 3.136 -2.546 1.00 0.00 N ATOM 274 CA HIS A 22 4.560 3.692 -3.841 1.00 0.00 C ATOM 275 C HIS A 22 3.315 4.552 -3.707 1.00 0.00 C ATOM 276 O HIS A 22 3.150 5.548 -4.412 1.00 0.00 O ATOM 277 CB HIS A 22 4.286 2.571 -4.847 1.00 0.00 C ATOM 278 CG HIS A 22 3.623 1.363 -4.252 1.00 0.00 C ATOM 279 ND1 HIS A 22 4.185 0.107 -4.309 1.00 0.00 N ATOM 280 CD2 HIS A 22 2.447 1.216 -3.581 1.00 0.00 C ATOM 281 CE1 HIS A 22 3.394 -0.757 -3.705 1.00 0.00 C ATOM 282 NE2 HIS A 22 2.335 -0.112 -3.253 1.00 0.00 N ATOM 0 H HIS A 22 4.214 2.634 -2.057 1.00 0.00 H new ATOM 0 HA HIS A 22 5.384 4.309 -4.198 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.656 2.961 -5.647 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.229 2.268 -5.303 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.737 1.997 -3.351 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.581 -1.815 -3.598 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.559 -0.533 -2.742 1.00 0.00 H new ATOM 291 N CYS A 23 2.437 4.143 -2.810 1.00 0.00 N ATOM 292 CA CYS A 23 1.192 4.840 -2.577 1.00 0.00 C ATOM 293 C CYS A 23 1.380 5.997 -1.601 1.00 0.00 C ATOM 294 O CYS A 23 1.067 5.881 -0.416 1.00 0.00 O ATOM 295 CB CYS A 23 0.176 3.847 -2.032 1.00 0.00 C ATOM 296 SG CYS A 23 -0.719 2.902 -3.313 1.00 0.00 S ATOM 0 H CYS A 23 2.569 3.318 -2.224 1.00 0.00 H new ATOM 0 HA CYS A 23 0.836 5.262 -3.517 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.689 3.146 -1.373 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.549 4.386 -1.422 1.00 0.00 H new ATOM 301 N ALA A 24 1.896 7.113 -2.106 1.00 0.00 N ATOM 302 CA ALA A 24 2.126 8.291 -1.280 1.00 0.00 C ATOM 303 C ALA A 24 1.670 9.560 -1.991 1.00 0.00 C ATOM 304 O ALA A 24 2.237 10.634 -1.793 1.00 0.00 O ATOM 305 CB ALA A 24 3.597 8.394 -0.907 1.00 0.00 C ATOM 0 H ALA A 24 2.163 7.225 -3.084 1.00 0.00 H new ATOM 0 HA ALA A 24 1.537 8.185 -0.369 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.755 9.279 -0.290 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.894 7.505 -0.350 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.198 8.472 -1.813 1.00 0.00 H new ATOM 311 N LYS A 25 0.639 9.428 -2.821 1.00 0.00 N ATOM 312 CA LYS A 25 0.106 10.564 -3.563 1.00 0.00 C ATOM 313 C LYS A 25 -1.254 10.984 -3.012 1.00 0.00 C ATOM 314 O LYS A 25 -2.195 10.166 -3.078 1.00 0.00 O ATOM 315 CB LYS A 25 -0.017 10.218 -5.048 1.00 0.00 C ATOM 316 CG LYS A 25 1.238 10.523 -5.849 1.00 0.00 C ATOM 317 CD LYS A 25 1.216 9.830 -7.202 1.00 0.00 C ATOM 318 CE LYS A 25 0.197 10.463 -8.136 1.00 0.00 C ATOM 319 NZ LYS A 25 -1.115 9.760 -8.086 1.00 0.00 N ATOM 320 OXT LYS A 25 -1.364 12.125 -2.518 1.00 1.00 O ATOM 0 H LYS A 25 0.157 8.546 -2.996 1.00 0.00 H new ATOM 0 HA LYS A 25 0.798 11.398 -3.448 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.253 9.159 -5.147 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.853 10.772 -5.474 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.327 11.600 -5.992 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.116 10.202 -5.288 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.206 9.881 -7.654 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.981 8.774 -7.067 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.058 11.510 -7.866 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.580 10.445 -9.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.549 9.767 -9.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.971 8.777 -7.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.743 10.244 -7.413 1.00 0.00 H new TER 334 LYS A 25 HETATM 335 ZN ZN A 26 -1.149 0.819 -2.389 1.00 1.00 ZN