USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 258 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 Set 1.1: A 27 ASN : amide:sc= -5.46! C(o=-20!,f=-18!) USER MOD Set 1.2: A 32 LYS NZ :NH3+ -173:sc= -14.7! (180deg=-15.4!) USER MOD Single : A 5 LYS NZ :NH3+ 171:sc= -0.714 (180deg=-0.992) USER MOD Single : A 6 LYS NZ :NH3+ -166:sc= -0.673 (180deg=-1.14) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 177:sc= 0.87 (180deg=0.862) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -14.7! C(o=-15!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -11.819 -2.813 -4.859 1.00 0.00 N ATOM 33 CA CYS A 3 -10.683 -2.178 -5.518 1.00 0.00 C ATOM 34 C CYS A 3 -9.746 -1.542 -4.499 1.00 0.00 C ATOM 35 O CYS A 3 -9.721 -1.922 -3.329 1.00 0.00 O ATOM 36 CB CYS A 3 -11.157 -1.096 -6.490 1.00 0.00 C ATOM 37 SG CYS A 3 -11.325 0.547 -5.723 1.00 0.00 S ATOM 0 HA CYS A 3 -10.149 -2.955 -6.065 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.453 -1.031 -7.320 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -12.118 -1.392 -6.910 1.00 0.00 H new ATOM 42 N VAL A 4 -8.987 -0.556 -4.964 1.00 0.00 N ATOM 43 CA VAL A 4 -8.050 0.169 -4.120 1.00 0.00 C ATOM 44 C VAL A 4 -7.758 1.538 -4.715 1.00 0.00 C ATOM 45 O VAL A 4 -7.383 1.653 -5.882 1.00 0.00 O ATOM 46 CB VAL A 4 -6.729 -0.594 -3.940 1.00 0.00 C ATOM 47 CG1 VAL A 4 -5.903 0.024 -2.823 1.00 0.00 C ATOM 48 CG2 VAL A 4 -6.999 -2.061 -3.662 1.00 0.00 C ATOM 0 H VAL A 4 -9.005 -0.239 -5.933 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.517 0.278 -3.141 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.157 -0.520 -4.865 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -4.971 -0.530 -2.710 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.680 1.063 -3.067 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.465 -0.017 -1.890 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.053 -2.588 -3.537 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.590 -2.156 -2.751 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.548 -2.495 -4.498 1.00 0.00 H new ATOM 58 N LYS A 5 -7.942 2.569 -3.910 1.00 0.00 N ATOM 59 CA LYS A 5 -7.712 3.935 -4.355 1.00 0.00 C ATOM 60 C LYS A 5 -6.222 4.255 -4.410 1.00 0.00 C ATOM 61 O LYS A 5 -5.421 3.660 -3.689 1.00 0.00 O ATOM 62 CB LYS A 5 -8.415 4.919 -3.425 1.00 0.00 C ATOM 63 CG LYS A 5 -9.343 5.884 -4.146 1.00 0.00 C ATOM 64 CD LYS A 5 -10.426 5.146 -4.915 1.00 0.00 C ATOM 65 CE LYS A 5 -11.087 6.047 -5.947 1.00 0.00 C ATOM 66 NZ LYS A 5 -10.209 7.184 -6.335 1.00 0.00 N ATOM 0 H LYS A 5 -8.251 2.487 -2.941 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.122 4.031 -5.361 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.989 4.360 -2.686 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.664 5.490 -2.880 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.803 6.557 -3.422 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.765 6.502 -4.833 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -9.994 4.277 -5.412 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -11.178 4.774 -4.220 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -11.336 5.462 -6.833 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -12.024 6.433 -5.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.627 7.685 -7.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.115 7.840 -5.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.270 6.823 -6.599 1.00 0.00 H new ATOM 80 N LYS A 6 -5.861 5.206 -5.263 1.00 0.00 N ATOM 81 CA LYS A 6 -4.469 5.613 -5.405 1.00 0.00 C ATOM 82 C LYS A 6 -3.944 6.182 -4.094 1.00 0.00 C ATOM 83 O LYS A 6 -4.677 6.838 -3.352 1.00 0.00 O ATOM 84 CB LYS A 6 -4.328 6.651 -6.520 1.00 0.00 C ATOM 85 CG LYS A 6 -3.262 7.699 -6.244 1.00 0.00 C ATOM 86 CD LYS A 6 -1.874 7.080 -6.194 1.00 0.00 C ATOM 87 CE LYS A 6 -0.790 8.127 -6.397 1.00 0.00 C ATOM 88 NZ LYS A 6 -1.253 9.244 -7.267 1.00 0.00 N ATOM 0 H LYS A 6 -6.512 5.709 -5.866 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.880 4.734 -5.666 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.090 6.140 -7.453 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.287 7.149 -6.665 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.293 8.464 -7.020 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.475 8.196 -5.297 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.729 6.586 -5.233 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.789 6.312 -6.963 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.483 8.524 -5.429 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.088 7.659 -6.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.434 9.807 -7.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.740 8.856 -8.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.909 9.850 -6.734 1.00 0.00 H new ATOM 102 N ASP A 7 -2.675 5.921 -3.809 1.00 0.00 N ATOM 103 CA ASP A 7 -2.057 6.402 -2.580 1.00 0.00 C ATOM 104 C ASP A 7 -2.387 5.469 -1.420 1.00 0.00 C ATOM 105 O ASP A 7 -1.815 5.579 -0.337 1.00 0.00 O ATOM 106 CB ASP A 7 -2.531 7.820 -2.262 1.00 0.00 C ATOM 107 CG ASP A 7 -1.637 8.516 -1.254 1.00 0.00 C ATOM 108 OD1 ASP A 7 -1.499 7.996 -0.126 1.00 0.00 O ATOM 109 OD2 ASP A 7 -1.075 9.578 -1.592 1.00 0.00 O ATOM 0 H ASP A 7 -2.054 5.380 -4.411 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.976 6.418 -2.723 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.561 8.405 -3.181 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.549 7.782 -1.875 1.00 0.00 H new ATOM 114 N GLU A 8 -3.313 4.546 -1.664 1.00 0.00 N ATOM 115 CA GLU A 8 -3.721 3.586 -0.648 1.00 0.00 C ATOM 116 C GLU A 8 -2.853 2.337 -0.717 1.00 0.00 C ATOM 117 O GLU A 8 -2.458 1.906 -1.799 1.00 0.00 O ATOM 118 CB GLU A 8 -5.193 3.210 -0.833 1.00 0.00 C ATOM 119 CG GLU A 8 -6.155 4.130 -0.101 1.00 0.00 C ATOM 120 CD GLU A 8 -6.935 3.412 0.983 1.00 0.00 C ATOM 121 OE1 GLU A 8 -6.441 3.351 2.129 1.00 0.00 O ATOM 122 OE2 GLU A 8 -8.039 2.909 0.686 1.00 0.00 O ATOM 0 H GLU A 8 -3.794 4.444 -2.558 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.595 4.047 0.332 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.431 3.222 -1.897 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.345 2.189 -0.484 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.597 4.954 0.343 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.852 4.566 -0.817 1.00 0.00 H new ATOM 129 N LEU A 9 -2.555 1.760 0.441 1.00 0.00 N ATOM 130 CA LEU A 9 -1.730 0.566 0.504 1.00 0.00 C ATOM 131 C LEU A 9 -2.386 -0.595 -0.235 1.00 0.00 C ATOM 132 O LEU A 9 -3.443 -0.438 -0.844 1.00 0.00 O ATOM 133 CB LEU A 9 -1.481 0.192 1.962 1.00 0.00 C ATOM 134 CG LEU A 9 -0.513 1.110 2.710 1.00 0.00 C ATOM 135 CD1 LEU A 9 0.836 0.435 2.889 1.00 0.00 C ATOM 136 CD2 LEU A 9 -0.357 2.437 1.980 1.00 0.00 C ATOM 0 H LEU A 9 -2.874 2.102 1.348 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.778 0.777 0.017 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.435 0.189 2.489 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.094 -0.826 1.999 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.928 1.311 3.698 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.510 1.105 3.423 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.710 -0.485 3.461 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.258 0.200 1.912 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.336 3.075 2.529 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.032 2.257 0.978 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.327 2.930 1.910 1.00 0.00 H new ATOM 148 N CYS A 10 -1.748 -1.759 -0.179 1.00 0.00 N ATOM 149 CA CYS A 10 -2.263 -2.946 -0.846 1.00 0.00 C ATOM 150 C CYS A 10 -1.196 -4.026 -0.909 1.00 0.00 C ATOM 151 O CYS A 10 -0.139 -3.903 -0.288 1.00 0.00 O ATOM 152 CB CYS A 10 -2.725 -2.604 -2.260 1.00 0.00 C ATOM 153 SG CYS A 10 -3.949 -3.765 -2.944 1.00 0.00 S ATOM 0 H CYS A 10 -0.872 -1.904 0.323 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.112 -3.316 -0.272 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.153 -1.601 -2.258 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.857 -2.579 -2.918 1.00 0.00 H new ATOM 158 N ILE A 11 -1.474 -5.080 -1.661 1.00 0.00 N ATOM 159 CA ILE A 11 -0.532 -6.171 -1.800 1.00 0.00 C ATOM 160 C ILE A 11 -0.610 -6.793 -3.191 1.00 0.00 C ATOM 161 O ILE A 11 -1.645 -7.327 -3.588 1.00 0.00 O ATOM 162 CB ILE A 11 -0.794 -7.255 -0.745 1.00 0.00 C ATOM 163 CG1 ILE A 11 -1.418 -6.637 0.507 1.00 0.00 C ATOM 164 CG2 ILE A 11 0.497 -7.979 -0.400 1.00 0.00 C ATOM 165 CD1 ILE A 11 -1.989 -7.659 1.467 1.00 0.00 C ATOM 0 H ILE A 11 -2.343 -5.200 -2.182 1.00 0.00 H new ATOM 0 HA ILE A 11 0.466 -5.759 -1.653 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.495 -7.981 -1.156 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.663 -6.046 1.025 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.210 -5.950 0.207 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.296 -8.745 0.349 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.903 -8.447 -1.297 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.220 -7.265 -0.004 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.414 -7.149 2.331 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.767 -8.234 0.966 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.197 -8.331 1.796 1.00 0.00 H new ATOM 177 N PRO A 12 0.494 -6.729 -3.950 1.00 0.00 N ATOM 178 CA PRO A 12 0.558 -7.286 -5.305 1.00 0.00 C ATOM 179 C PRO A 12 0.479 -8.809 -5.306 1.00 0.00 C ATOM 180 O PRO A 12 0.940 -9.466 -6.238 1.00 0.00 O ATOM 181 CB PRO A 12 1.923 -6.820 -5.821 1.00 0.00 C ATOM 182 CG PRO A 12 2.733 -6.585 -4.593 1.00 0.00 C ATOM 183 CD PRO A 12 1.766 -6.109 -3.544 1.00 0.00 C ATOM 0 HA PRO A 12 -0.278 -6.955 -5.921 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.383 -7.574 -6.460 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.832 -5.911 -6.415 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.234 -7.499 -4.275 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.510 -5.842 -4.774 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.067 -6.426 -2.546 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.696 -5.021 -3.526 1.00 0.00 H new ATOM 191 N TYR A 13 -0.111 -9.360 -4.251 1.00 0.00 N ATOM 192 CA TYR A 13 -0.255 -10.805 -4.121 1.00 0.00 C ATOM 193 C TYR A 13 -1.349 -11.145 -3.115 1.00 0.00 C ATOM 194 O TYR A 13 -1.434 -12.272 -2.629 1.00 0.00 O ATOM 195 CB TYR A 13 1.067 -11.436 -3.681 1.00 0.00 C ATOM 196 CG TYR A 13 2.061 -11.612 -4.808 1.00 0.00 C ATOM 197 CD1 TYR A 13 1.842 -12.547 -5.811 1.00 0.00 C ATOM 198 CD2 TYR A 13 3.216 -10.844 -4.866 1.00 0.00 C ATOM 199 CE1 TYR A 13 2.747 -12.712 -6.842 1.00 0.00 C ATOM 200 CE2 TYR A 13 4.127 -11.003 -5.893 1.00 0.00 C ATOM 201 CZ TYR A 13 3.887 -11.938 -6.878 1.00 0.00 C ATOM 202 OH TYR A 13 4.792 -12.099 -7.903 1.00 0.00 O ATOM 0 H TYR A 13 -0.498 -8.827 -3.472 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.534 -11.208 -5.095 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.516 -10.815 -2.906 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.864 -12.408 -3.232 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.950 -13.155 -5.785 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.406 -10.111 -4.096 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.562 -13.443 -7.615 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.022 -10.399 -5.924 1.00 0.00 H new ATOM 0 HH TYR A 13 5.539 -11.477 -7.781 1.00 0.00 H new ATOM 212 N TYR A 14 -2.182 -10.157 -2.802 1.00 0.00 N ATOM 213 CA TYR A 14 -3.267 -10.345 -1.849 1.00 0.00 C ATOM 214 C TYR A 14 -4.522 -9.604 -2.296 1.00 0.00 C ATOM 215 O TYR A 14 -5.642 -10.058 -2.058 1.00 0.00 O ATOM 216 CB TYR A 14 -2.845 -9.852 -0.466 1.00 0.00 C ATOM 217 CG TYR A 14 -2.522 -10.965 0.504 1.00 0.00 C ATOM 218 CD1 TYR A 14 -3.517 -11.809 0.978 1.00 0.00 C ATOM 219 CD2 TYR A 14 -1.222 -11.169 0.945 1.00 0.00 C ATOM 220 CE1 TYR A 14 -3.227 -12.826 1.867 1.00 0.00 C ATOM 221 CE2 TYR A 14 -0.922 -12.184 1.832 1.00 0.00 C ATOM 222 CZ TYR A 14 -1.926 -13.010 2.290 1.00 0.00 C ATOM 223 OH TYR A 14 -1.632 -14.022 3.174 1.00 0.00 O ATOM 0 H TYR A 14 -2.125 -9.218 -3.196 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.492 -11.410 -1.801 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.972 -9.208 -0.571 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.644 -9.239 -0.049 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.535 -11.668 0.646 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.433 -10.524 0.589 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.013 -13.473 2.229 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.095 -12.330 2.165 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.672 -14.017 3.370 1.00 0.00 H new ATOM 233 N LEU A 15 -4.328 -8.456 -2.934 1.00 0.00 N ATOM 234 CA LEU A 15 -5.447 -7.647 -3.401 1.00 0.00 C ATOM 235 C LEU A 15 -5.077 -6.873 -4.664 1.00 0.00 C ATOM 236 O LEU A 15 -3.920 -6.866 -5.084 1.00 0.00 O ATOM 237 CB LEU A 15 -5.881 -6.679 -2.300 1.00 0.00 C ATOM 238 CG LEU A 15 -5.389 -7.041 -0.899 1.00 0.00 C ATOM 239 CD1 LEU A 15 -4.012 -6.450 -0.644 1.00 0.00 C ATOM 240 CD2 LEU A 15 -6.379 -6.570 0.155 1.00 0.00 C ATOM 0 H LEU A 15 -3.409 -8.065 -3.139 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.274 -8.314 -3.644 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.521 -5.681 -2.550 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.970 -6.631 -2.286 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.311 -8.126 -0.834 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.680 -6.720 0.359 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.307 -6.841 -1.377 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.060 -5.365 -0.731 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.011 -6.837 1.145 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.493 -5.488 0.090 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.344 -7.047 -0.014 1.00 0.00 H new ATOM 252 N ASP A 16 -6.070 -6.227 -5.264 1.00 0.00 N ATOM 253 CA ASP A 16 -5.855 -5.449 -6.479 1.00 0.00 C ATOM 254 C ASP A 16 -6.451 -4.053 -6.341 1.00 0.00 C ATOM 255 O ASP A 16 -7.333 -3.823 -5.514 1.00 0.00 O ATOM 256 CB ASP A 16 -6.476 -6.163 -7.682 1.00 0.00 C ATOM 257 CG ASP A 16 -6.052 -7.616 -7.775 1.00 0.00 C ATOM 258 OD1 ASP A 16 -4.892 -7.872 -8.159 1.00 0.00 O ATOM 259 OD2 ASP A 16 -6.881 -8.497 -7.463 1.00 0.00 O ATOM 0 H ASP A 16 -7.033 -6.226 -4.929 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.781 -5.353 -6.635 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -7.562 -6.108 -7.612 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.189 -5.644 -8.597 1.00 0.00 H new ATOM 264 N CYS A 17 -5.964 -3.121 -7.154 1.00 0.00 N ATOM 265 CA CYS A 17 -6.448 -1.751 -7.119 1.00 0.00 C ATOM 266 C CYS A 17 -7.626 -1.567 -8.070 1.00 0.00 C ATOM 267 O CYS A 17 -7.913 -2.435 -8.893 1.00 0.00 O ATOM 268 CB CYS A 17 -5.318 -0.791 -7.484 1.00 0.00 C ATOM 269 SG CYS A 17 -3.943 -0.787 -6.293 1.00 0.00 S ATOM 0 H CYS A 17 -5.234 -3.293 -7.845 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.791 -1.531 -6.108 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.933 -1.056 -8.469 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.722 0.218 -7.561 1.00 0.00 H new ATOM 274 N CYS A 18 -8.311 -0.434 -7.945 1.00 0.00 N ATOM 275 CA CYS A 18 -9.463 -0.148 -8.789 1.00 0.00 C ATOM 276 C CYS A 18 -9.066 -0.115 -10.261 1.00 0.00 C ATOM 277 O CYS A 18 -9.062 -1.145 -10.937 1.00 0.00 O ATOM 278 CB CYS A 18 -10.099 1.184 -8.394 1.00 0.00 C ATOM 279 SG CYS A 18 -9.880 1.629 -6.643 1.00 0.00 S ATOM 0 H CYS A 18 -8.088 0.297 -7.270 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.191 -0.946 -8.643 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.674 1.974 -9.013 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.165 1.144 -8.616 1.00 0.00 H new ATOM 284 N GLU A 19 -8.734 1.074 -10.753 1.00 0.00 N ATOM 285 CA GLU A 19 -8.335 1.240 -12.146 1.00 0.00 C ATOM 286 C GLU A 19 -8.282 2.718 -12.523 1.00 0.00 C ATOM 287 O GLU A 19 -9.061 3.527 -12.019 1.00 0.00 O ATOM 288 CB GLU A 19 -9.309 0.503 -13.067 1.00 0.00 C ATOM 289 CG GLU A 19 -8.645 -0.103 -14.292 1.00 0.00 C ATOM 290 CD GLU A 19 -9.500 -1.167 -14.952 1.00 0.00 C ATOM 291 OE1 GLU A 19 -10.706 -0.917 -15.159 1.00 0.00 O ATOM 292 OE2 GLU A 19 -8.963 -2.251 -15.263 1.00 0.00 O ATOM 0 H GLU A 19 -8.733 1.936 -10.208 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.338 0.816 -12.267 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.802 -0.288 -12.502 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -10.086 1.196 -13.390 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.432 0.686 -15.013 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.688 -0.538 -14.004 1.00 0.00 H new ATOM 299 N PRO A 20 -7.356 3.087 -13.419 1.00 0.00 N ATOM 300 CA PRO A 20 -6.422 2.142 -14.030 1.00 0.00 C ATOM 301 C PRO A 20 -5.245 1.818 -13.114 1.00 0.00 C ATOM 302 O PRO A 20 -4.225 1.292 -13.560 1.00 0.00 O ATOM 303 CB PRO A 20 -5.945 2.891 -15.271 1.00 0.00 C ATOM 304 CG PRO A 20 -6.008 4.330 -14.887 1.00 0.00 C ATOM 305 CD PRO A 20 -7.149 4.462 -13.908 1.00 0.00 C ATOM 0 HA PRO A 20 -6.886 1.179 -14.243 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.932 2.598 -15.546 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.582 2.681 -16.130 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.070 4.653 -14.435 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -6.173 4.958 -15.762 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.900 5.143 -13.094 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.045 4.854 -14.389 1.00 0.00 H new ATOM 313 N LEU A 21 -5.393 2.137 -11.834 1.00 0.00 N ATOM 314 CA LEU A 21 -4.343 1.882 -10.855 1.00 0.00 C ATOM 315 C LEU A 21 -4.020 0.394 -10.780 1.00 0.00 C ATOM 316 O LEU A 21 -4.712 -0.433 -11.375 1.00 0.00 O ATOM 317 CB LEU A 21 -4.764 2.397 -9.477 1.00 0.00 C ATOM 318 CG LEU A 21 -5.190 3.866 -9.441 1.00 0.00 C ATOM 319 CD1 LEU A 21 -6.082 4.135 -8.238 1.00 0.00 C ATOM 320 CD2 LEU A 21 -3.969 4.772 -9.415 1.00 0.00 C ATOM 0 H LEU A 21 -6.231 2.573 -11.449 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.446 2.414 -11.174 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.590 1.785 -9.113 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.934 2.257 -8.784 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.760 4.082 -10.344 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.375 5.185 -8.230 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.973 3.510 -8.299 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.538 3.903 -7.322 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.289 5.814 -9.390 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.373 4.554 -8.529 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.368 4.599 -10.308 1.00 0.00 H new ATOM 332 N GLU A 22 -2.963 0.058 -10.048 1.00 0.00 N ATOM 333 CA GLU A 22 -2.548 -1.332 -9.901 1.00 0.00 C ATOM 334 C GLU A 22 -2.082 -1.618 -8.476 1.00 0.00 C ATOM 335 O GLU A 22 -1.183 -0.954 -7.961 1.00 0.00 O ATOM 336 CB GLU A 22 -1.426 -1.657 -10.888 1.00 0.00 C ATOM 337 CG GLU A 22 -1.184 -3.147 -11.064 1.00 0.00 C ATOM 338 CD GLU A 22 0.234 -3.459 -11.501 1.00 0.00 C ATOM 339 OE1 GLU A 22 1.125 -2.612 -11.275 1.00 0.00 O ATOM 340 OE2 GLU A 22 0.455 -4.549 -12.069 1.00 0.00 O ATOM 0 H GLU A 22 -2.379 0.728 -9.548 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.410 -1.964 -10.115 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.667 -1.220 -11.857 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.505 -1.186 -10.546 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.392 -3.659 -10.124 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.883 -3.540 -11.802 1.00 0.00 H new ATOM 347 N CYS A 23 -2.698 -2.614 -7.850 1.00 0.00 N ATOM 348 CA CYS A 23 -2.347 -2.997 -6.487 1.00 0.00 C ATOM 349 C CYS A 23 -0.972 -3.655 -6.452 1.00 0.00 C ATOM 350 O CYS A 23 -0.857 -4.877 -6.548 1.00 0.00 O ATOM 351 CB CYS A 23 -3.400 -3.950 -5.921 1.00 0.00 C ATOM 352 SG CYS A 23 -2.910 -4.769 -4.369 1.00 0.00 S ATOM 0 H CYS A 23 -3.444 -3.172 -8.265 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.316 -2.097 -5.872 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.322 -3.394 -5.750 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.621 -4.713 -6.667 1.00 0.00 H new ATOM 357 N LYS A 24 0.071 -2.839 -6.324 1.00 0.00 N ATOM 358 CA LYS A 24 1.436 -3.349 -6.288 1.00 0.00 C ATOM 359 C LYS A 24 2.307 -2.525 -5.346 1.00 0.00 C ATOM 360 O LYS A 24 1.805 -1.742 -4.541 1.00 0.00 O ATOM 361 CB LYS A 24 2.039 -3.323 -7.691 1.00 0.00 C ATOM 362 CG LYS A 24 3.090 -2.240 -7.870 1.00 0.00 C ATOM 363 CD LYS A 24 2.942 -1.529 -9.204 1.00 0.00 C ATOM 364 CE LYS A 24 3.952 -2.033 -10.222 1.00 0.00 C ATOM 365 NZ LYS A 24 3.698 -3.449 -10.605 1.00 0.00 N ATOM 0 H LYS A 24 -0.004 -1.825 -6.244 1.00 0.00 H new ATOM 0 HA LYS A 24 1.403 -4.374 -5.920 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.486 -4.294 -7.905 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.242 -3.171 -8.419 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.007 -1.515 -7.060 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.084 -2.682 -7.802 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.933 -1.679 -9.587 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.072 -0.456 -9.062 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.915 -1.404 -11.112 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.957 -1.943 -9.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.377 -3.738 -11.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.809 -4.060 -9.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.730 -3.540 -10.975 1.00 0.00 H new ATOM 379 N LYS A 25 3.619 -2.705 -5.466 1.00 0.00 N ATOM 380 CA LYS A 25 4.575 -1.980 -4.640 1.00 0.00 C ATOM 381 C LYS A 25 4.782 -0.567 -5.172 1.00 0.00 C ATOM 382 O LYS A 25 5.023 -0.366 -6.361 1.00 0.00 O ATOM 383 CB LYS A 25 5.911 -2.724 -4.603 1.00 0.00 C ATOM 384 CG LYS A 25 7.077 -1.860 -4.155 1.00 0.00 C ATOM 385 CD LYS A 25 8.350 -2.678 -4.007 1.00 0.00 C ATOM 386 CE LYS A 25 8.910 -3.086 -5.359 1.00 0.00 C ATOM 387 NZ LYS A 25 10.287 -3.642 -5.247 1.00 0.00 N ATOM 0 H LYS A 25 4.045 -3.350 -6.131 1.00 0.00 H new ATOM 0 HA LYS A 25 4.175 -1.915 -3.628 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.823 -3.578 -3.931 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.124 -3.120 -5.596 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.238 -1.061 -4.878 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.835 -1.385 -3.204 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.095 -2.098 -3.463 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.144 -3.569 -3.413 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.255 -3.829 -5.814 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.921 -2.222 -6.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.632 -3.908 -6.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.919 -2.925 -4.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.273 -4.482 -4.634 1.00 0.00 H new ATOM 401 N VAL A 26 4.689 0.406 -4.276 1.00 0.00 N ATOM 402 CA VAL A 26 4.870 1.801 -4.640 1.00 0.00 C ATOM 403 C VAL A 26 6.337 2.188 -4.536 1.00 0.00 C ATOM 404 O VAL A 26 6.782 3.160 -5.146 1.00 0.00 O ATOM 405 CB VAL A 26 4.047 2.723 -3.723 1.00 0.00 C ATOM 406 CG1 VAL A 26 3.556 3.939 -4.490 1.00 0.00 C ATOM 407 CG2 VAL A 26 2.883 1.963 -3.107 1.00 0.00 C ATOM 0 H VAL A 26 4.488 0.252 -3.288 1.00 0.00 H new ATOM 0 HA VAL A 26 4.527 1.921 -5.668 1.00 0.00 H new ATOM 0 HB VAL A 26 4.691 3.070 -2.915 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.976 4.579 -3.825 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.410 4.496 -4.875 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.929 3.616 -5.321 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.313 2.631 -2.462 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.237 1.584 -3.898 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.264 1.128 -2.518 1.00 0.00 H new ATOM 417 N ASN A 27 7.080 1.416 -3.754 1.00 0.00 N ATOM 418 CA ASN A 27 8.498 1.665 -3.557 1.00 0.00 C ATOM 419 C ASN A 27 9.259 0.359 -3.357 1.00 0.00 C ATOM 420 O ASN A 27 9.504 -0.383 -4.308 1.00 0.00 O ATOM 421 CB ASN A 27 8.702 2.572 -2.355 1.00 0.00 C ATOM 422 CG ASN A 27 7.427 3.280 -1.938 1.00 0.00 C ATOM 423 OD1 ASN A 27 7.232 4.458 -2.236 1.00 0.00 O ATOM 424 ND2 ASN A 27 6.550 2.562 -1.245 1.00 0.00 N ATOM 0 H ASN A 27 6.720 0.609 -3.245 1.00 0.00 H new ATOM 0 HA ASN A 27 8.887 2.154 -4.450 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.076 1.982 -1.518 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.466 3.314 -2.589 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.674 2.985 -0.938 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.753 1.588 -1.020 1.00 0.00 H new ATOM 431 N TRP A 28 9.628 0.086 -2.111 1.00 0.00 N ATOM 432 CA TRP A 28 10.360 -1.128 -1.776 1.00 0.00 C ATOM 433 C TRP A 28 9.906 -1.673 -0.427 1.00 0.00 C ATOM 434 O TRP A 28 9.968 -2.878 -0.179 1.00 0.00 O ATOM 435 CB TRP A 28 11.863 -0.851 -1.744 1.00 0.00 C ATOM 436 CG TRP A 28 12.392 -0.635 -0.359 1.00 0.00 C ATOM 437 CD1 TRP A 28 11.865 0.182 0.600 1.00 0.00 C ATOM 438 CD2 TRP A 28 13.550 -1.244 0.224 1.00 0.00 C ATOM 439 NE1 TRP A 28 12.623 0.117 1.744 1.00 0.00 N ATOM 440 CE2 TRP A 28 13.663 -0.751 1.538 1.00 0.00 C ATOM 441 CE3 TRP A 28 14.501 -2.159 -0.235 1.00 0.00 C ATOM 442 CZ2 TRP A 28 14.688 -1.142 2.396 1.00 0.00 C ATOM 443 CZ3 TRP A 28 15.520 -2.546 0.617 1.00 0.00 C ATOM 444 CH2 TRP A 28 15.605 -2.038 1.919 1.00 0.00 C ATOM 0 H TRP A 28 9.431 0.692 -1.314 1.00 0.00 H new ATOM 0 HA TRP A 28 10.152 -1.874 -2.543 1.00 0.00 H new ATOM 0 HB2 TRP A 28 12.390 -1.688 -2.201 1.00 0.00 H new ATOM 0 HB3 TRP A 28 12.077 0.030 -2.350 1.00 0.00 H new ATOM 0 HD1 TRP A 28 10.981 0.790 0.477 1.00 0.00 H new ATOM 0 HE1 TRP A 28 12.441 0.631 2.606 1.00 0.00 H new ATOM 0 HE3 TRP A 28 14.442 -2.557 -1.237 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 14.756 -0.752 3.401 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 16.262 -3.251 0.272 1.00 0.00 H new ATOM 0 HH2 TRP A 28 16.412 -2.360 2.560 1.00 0.00 H new ATOM 455 N TRP A 29 9.454 -0.777 0.441 1.00 0.00 N ATOM 456 CA TRP A 29 8.992 -1.160 1.768 1.00 0.00 C ATOM 457 C TRP A 29 7.502 -0.879 1.930 1.00 0.00 C ATOM 458 O TRP A 29 6.853 -1.417 2.827 1.00 0.00 O ATOM 459 CB TRP A 29 9.779 -0.404 2.840 1.00 0.00 C ATOM 460 CG TRP A 29 9.116 0.868 3.272 1.00 0.00 C ATOM 461 CD1 TRP A 29 8.135 1.001 4.214 1.00 0.00 C ATOM 462 CD2 TRP A 29 9.380 2.185 2.777 1.00 0.00 C ATOM 463 NE1 TRP A 29 7.776 2.321 4.336 1.00 0.00 N ATOM 464 CE2 TRP A 29 8.525 3.069 3.465 1.00 0.00 C ATOM 465 CE3 TRP A 29 10.256 2.705 1.821 1.00 0.00 C ATOM 466 CZ2 TRP A 29 8.522 4.439 3.226 1.00 0.00 C ATOM 467 CZ3 TRP A 29 10.252 4.068 1.584 1.00 0.00 C ATOM 468 CH2 TRP A 29 9.391 4.921 2.285 1.00 0.00 C ATOM 0 H TRP A 29 9.398 0.223 0.248 1.00 0.00 H new ATOM 0 HA TRP A 29 9.157 -2.231 1.886 1.00 0.00 H new ATOM 0 HB2 TRP A 29 9.911 -1.050 3.708 1.00 0.00 H new ATOM 0 HB3 TRP A 29 10.774 -0.176 2.458 1.00 0.00 H new ATOM 0 HD1 TRP A 29 7.705 0.188 4.780 1.00 0.00 H new ATOM 0 HE1 TRP A 29 7.067 2.686 4.972 1.00 0.00 H new ATOM 0 HE3 TRP A 29 10.924 2.054 1.277 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.858 5.099 3.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 10.924 4.481 0.846 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.413 5.981 2.079 1.00 0.00 H new ATOM 479 N ASP A 30 6.965 -0.028 1.061 1.00 0.00 N ATOM 480 CA ASP A 30 5.552 0.327 1.116 1.00 0.00 C ATOM 481 C ASP A 30 4.823 -0.100 -0.152 1.00 0.00 C ATOM 482 O ASP A 30 5.216 0.265 -1.261 1.00 0.00 O ATOM 483 CB ASP A 30 5.390 1.834 1.321 1.00 0.00 C ATOM 484 CG ASP A 30 4.284 2.168 2.302 1.00 0.00 C ATOM 485 OD1 ASP A 30 3.584 1.234 2.748 1.00 0.00 O ATOM 486 OD2 ASP A 30 4.117 3.363 2.624 1.00 0.00 O ATOM 0 H ASP A 30 7.486 0.428 0.312 1.00 0.00 H new ATOM 0 HA ASP A 30 5.111 -0.203 1.960 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.330 2.252 1.681 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.177 2.308 0.363 1.00 0.00 H new ATOM 491 N HIS A 31 3.754 -0.870 0.022 1.00 0.00 N ATOM 492 CA HIS A 31 2.961 -1.344 -1.099 1.00 0.00 C ATOM 493 C HIS A 31 1.609 -0.637 -1.129 1.00 0.00 C ATOM 494 O HIS A 31 0.893 -0.611 -0.129 1.00 0.00 O ATOM 495 CB HIS A 31 2.761 -2.854 -0.992 1.00 0.00 C ATOM 496 CG HIS A 31 3.870 -3.652 -1.604 1.00 0.00 C ATOM 497 ND1 HIS A 31 5.103 -3.808 -1.005 1.00 0.00 N ATOM 498 CD2 HIS A 31 3.929 -4.342 -2.767 1.00 0.00 C ATOM 499 CE1 HIS A 31 5.871 -4.559 -1.775 1.00 0.00 C ATOM 500 NE2 HIS A 31 5.183 -4.896 -2.849 1.00 0.00 N ATOM 0 H HIS A 31 3.418 -1.179 0.934 1.00 0.00 H new ATOM 0 HA HIS A 31 3.491 -1.120 -2.024 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.667 -3.126 0.059 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.822 -3.123 -1.476 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.137 -4.439 -3.495 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.889 -4.848 -1.561 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.527 -5.474 -3.616 1.00 0.00 H new ATOM 509 N LYS A 32 1.266 -0.061 -2.277 1.00 0.00 N ATOM 510 CA LYS A 32 0.003 0.645 -2.426 1.00 0.00 C ATOM 511 C LYS A 32 -0.523 0.522 -3.852 1.00 0.00 C ATOM 512 O LYS A 32 -0.316 -0.491 -4.522 1.00 0.00 O ATOM 513 CB LYS A 32 0.176 2.120 -2.061 1.00 0.00 C ATOM 514 CG LYS A 32 1.098 2.350 -0.875 1.00 0.00 C ATOM 515 CD LYS A 32 0.984 3.771 -0.346 1.00 0.00 C ATOM 516 CE LYS A 32 2.266 4.555 -0.575 1.00 0.00 C ATOM 517 NZ LYS A 32 3.311 3.728 -1.239 1.00 0.00 N ATOM 0 H LYS A 32 1.846 -0.071 -3.116 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.722 0.191 -1.750 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.569 2.656 -2.925 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.802 2.548 -1.839 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.853 1.645 -0.081 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.128 2.153 -1.171 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.154 4.278 -0.838 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.757 3.747 0.720 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.052 5.430 -1.188 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.644 4.920 0.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.205 4.258 -1.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.449 2.847 -0.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.009 3.500 -2.208 1.00 0.00 H new ATOM 531 N CYS A 33 -1.212 1.560 -4.301 1.00 0.00 N ATOM 532 CA CYS A 33 -1.786 1.590 -5.632 1.00 0.00 C ATOM 533 C CYS A 33 -0.995 2.523 -6.543 1.00 0.00 C ATOM 534 O CYS A 33 -0.571 3.600 -6.125 1.00 0.00 O ATOM 535 CB CYS A 33 -3.236 2.053 -5.538 1.00 0.00 C ATOM 536 SG CYS A 33 -4.404 0.747 -5.050 1.00 0.00 S ATOM 0 H CYS A 33 -1.387 2.402 -3.752 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.745 0.588 -6.060 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.299 2.869 -4.818 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.541 2.455 -6.504 1.00 0.00 H new ATOM 541 N ILE A 34 -0.799 2.105 -7.789 1.00 0.00 N ATOM 542 CA ILE A 34 -0.057 2.907 -8.751 1.00 0.00 C ATOM 543 C ILE A 34 -0.862 3.121 -10.027 1.00 0.00 C ATOM 544 O ILE A 34 -2.052 2.811 -10.082 1.00 0.00 O ATOM 545 CB ILE A 34 1.284 2.245 -9.109 1.00 0.00 C ATOM 546 CG1 ILE A 34 1.242 0.749 -8.790 1.00 0.00 C ATOM 547 CG2 ILE A 34 2.424 2.921 -8.363 1.00 0.00 C ATOM 548 CD1 ILE A 34 1.272 0.445 -7.309 1.00 0.00 C ATOM 0 H ILE A 34 -1.143 1.217 -8.154 1.00 0.00 H new ATOM 0 HA ILE A 34 0.133 3.872 -8.281 1.00 0.00 H new ATOM 0 HB ILE A 34 1.456 2.363 -10.179 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.339 0.319 -9.222 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.089 0.260 -9.270 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.367 2.441 -8.627 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.464 3.975 -8.638 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.260 2.832 -7.289 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.240 -0.634 -7.158 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.188 0.845 -6.874 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.410 0.905 -6.826 1.00 0.00 H new