USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=7 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 Single : A 5 LYS NZ :NH3+ 169:sc= -1! (180deg=-1.82!) USER MOD Single : A 6 LYS NZ :NH3+ 172:sc= -0.185 (180deg=-0.511) 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+ -114:sc= -0.0581 (180deg=-0.138) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN :FLIP amide:sc= -6.2! C(o=-9.9!,f=-6.2!) USER MOD Single : A 31 HIS :FLIP no HD1:sc= -14.6! C(o=-21!,f=-15!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -12.048 -2.773 -4.829 1.00 0.00 N ATOM 33 CA CYS A 3 -10.899 -2.159 -5.484 1.00 0.00 C ATOM 34 C CYS A 3 -9.964 -1.512 -4.470 1.00 0.00 C ATOM 35 O CYS A 3 -10.030 -1.789 -3.272 1.00 0.00 O ATOM 36 CB CYS A 3 -11.356 -1.093 -6.483 1.00 0.00 C ATOM 37 SG CYS A 3 -11.530 0.565 -5.748 1.00 0.00 S ATOM 0 HA CYS A 3 -10.364 -2.951 -6.007 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.640 -1.045 -7.304 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -12.312 -1.394 -6.911 1.00 0.00 H new ATOM 42 N VAL A 4 -9.104 -0.632 -4.970 1.00 0.00 N ATOM 43 CA VAL A 4 -8.153 0.092 -4.137 1.00 0.00 C ATOM 44 C VAL A 4 -7.795 1.418 -4.790 1.00 0.00 C ATOM 45 O VAL A 4 -7.403 1.464 -5.955 1.00 0.00 O ATOM 46 CB VAL A 4 -6.867 -0.712 -3.896 1.00 0.00 C ATOM 47 CG1 VAL A 4 -5.995 -0.025 -2.856 1.00 0.00 C ATOM 48 CG2 VAL A 4 -7.200 -2.131 -3.469 1.00 0.00 C ATOM 0 H VAL A 4 -9.047 -0.401 -5.962 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.633 0.262 -3.173 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.308 -0.759 -4.830 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.088 -0.609 -2.698 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.728 0.972 -3.206 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.543 0.055 -1.917 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.277 -2.687 -3.302 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.781 -2.107 -2.547 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.782 -2.619 -4.251 1.00 0.00 H new ATOM 58 N LYS A 5 -7.945 2.497 -4.040 1.00 0.00 N ATOM 59 CA LYS A 5 -7.654 3.827 -4.551 1.00 0.00 C ATOM 60 C LYS A 5 -6.156 4.113 -4.544 1.00 0.00 C ATOM 61 O LYS A 5 -5.402 3.521 -3.772 1.00 0.00 O ATOM 62 CB LYS A 5 -8.382 4.879 -3.721 1.00 0.00 C ATOM 63 CG LYS A 5 -9.277 5.791 -4.545 1.00 0.00 C ATOM 64 CD LYS A 5 -10.443 5.028 -5.152 1.00 0.00 C ATOM 65 CE LYS A 5 -11.772 5.684 -4.815 1.00 0.00 C ATOM 66 NZ LYS A 5 -11.588 7.004 -4.151 1.00 0.00 N ATOM 0 H LYS A 5 -8.267 2.478 -3.073 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.003 3.870 -5.583 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.986 4.379 -2.964 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.647 5.486 -3.193 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.656 6.596 -3.915 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.692 6.256 -5.339 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -10.324 4.980 -6.234 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -10.439 4.002 -4.785 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -12.354 5.815 -5.727 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -12.346 5.026 -4.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -12.501 7.500 -4.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -11.224 6.860 -3.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -10.910 7.575 -4.695 1.00 0.00 H new ATOM 80 N LYS A 6 -5.735 5.034 -5.405 1.00 0.00 N ATOM 81 CA LYS A 6 -4.329 5.409 -5.494 1.00 0.00 C ATOM 82 C LYS A 6 -3.847 5.994 -4.173 1.00 0.00 C ATOM 83 O LYS A 6 -4.600 6.666 -3.468 1.00 0.00 O ATOM 84 CB LYS A 6 -4.115 6.420 -6.622 1.00 0.00 C ATOM 85 CG LYS A 6 -2.819 7.204 -6.498 1.00 0.00 C ATOM 86 CD LYS A 6 -1.606 6.304 -6.669 1.00 0.00 C ATOM 87 CE LYS A 6 -0.313 7.104 -6.662 1.00 0.00 C ATOM 88 NZ LYS A 6 -0.456 8.384 -5.914 1.00 0.00 N ATOM 0 H LYS A 6 -6.347 5.534 -6.050 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.750 4.511 -5.712 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.122 5.894 -7.577 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.952 7.118 -6.637 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.797 7.993 -7.249 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.778 7.690 -5.523 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.583 5.566 -5.867 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.689 5.753 -7.606 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.481 6.507 -6.212 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.011 7.315 -7.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.476 8.835 -5.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.095 9.020 -6.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.849 8.193 -4.970 1.00 0.00 H new ATOM 102 N ASP A 7 -2.591 5.728 -3.838 1.00 0.00 N ATOM 103 CA ASP A 7 -2.010 6.222 -2.596 1.00 0.00 C ATOM 104 C ASP A 7 -2.365 5.297 -1.440 1.00 0.00 C ATOM 105 O ASP A 7 -1.749 5.349 -0.376 1.00 0.00 O ATOM 106 CB ASP A 7 -2.503 7.640 -2.303 1.00 0.00 C ATOM 107 CG ASP A 7 -1.852 8.234 -1.068 1.00 0.00 C ATOM 108 OD1 ASP A 7 -2.337 7.957 0.049 1.00 0.00 O ATOM 109 OD2 ASP A 7 -0.858 8.974 -1.219 1.00 0.00 O ATOM 0 H ASP A 7 -1.954 5.172 -4.409 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.926 6.244 -2.708 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.297 8.278 -3.162 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.585 7.625 -2.169 1.00 0.00 H new ATOM 114 N GLU A 8 -3.357 4.442 -1.662 1.00 0.00 N ATOM 115 CA GLU A 8 -3.789 3.494 -0.645 1.00 0.00 C ATOM 116 C GLU A 8 -3.003 2.195 -0.770 1.00 0.00 C ATOM 117 O GLU A 8 -2.780 1.699 -1.873 1.00 0.00 O ATOM 118 CB GLU A 8 -5.288 3.217 -0.776 1.00 0.00 C ATOM 119 CG GLU A 8 -6.156 4.439 -0.520 1.00 0.00 C ATOM 120 CD GLU A 8 -7.638 4.121 -0.565 1.00 0.00 C ATOM 121 OE1 GLU A 8 -8.005 2.962 -0.282 1.00 0.00 O ATOM 122 OE2 GLU A 8 -8.431 5.032 -0.883 1.00 0.00 O ATOM 0 H GLU A 8 -3.877 4.387 -2.538 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.600 3.928 0.337 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.493 2.839 -1.778 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.567 2.430 -0.075 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.908 4.859 0.455 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.929 5.203 -1.263 1.00 0.00 H new ATOM 129 N LEU A 9 -2.576 1.655 0.364 1.00 0.00 N ATOM 130 CA LEU A 9 -1.807 0.425 0.380 1.00 0.00 C ATOM 131 C LEU A 9 -2.464 -0.655 -0.472 1.00 0.00 C ATOM 132 O LEU A 9 -3.478 -0.416 -1.128 1.00 0.00 O ATOM 133 CB LEU A 9 -1.648 -0.055 1.817 1.00 0.00 C ATOM 134 CG LEU A 9 -0.642 0.739 2.651 1.00 0.00 C ATOM 135 CD1 LEU A 9 0.683 -0.003 2.734 1.00 0.00 C ATOM 136 CD2 LEU A 9 -0.440 2.130 2.066 1.00 0.00 C ATOM 0 H LEU A 9 -2.752 2.054 1.286 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.825 0.626 -0.048 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.620 -0.013 2.309 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.342 -1.101 1.804 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.041 0.847 3.660 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.387 0.576 3.331 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.527 -0.976 3.200 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.086 -0.142 1.731 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.279 2.679 2.674 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.064 2.045 1.047 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.391 2.663 2.059 1.00 0.00 H new ATOM 148 N CYS A 10 -1.870 -1.843 -0.462 1.00 0.00 N ATOM 149 CA CYS A 10 -2.381 -2.965 -1.235 1.00 0.00 C ATOM 150 C CYS A 10 -1.423 -4.144 -1.136 1.00 0.00 C ATOM 151 O CYS A 10 -0.492 -4.130 -0.331 1.00 0.00 O ATOM 152 CB CYS A 10 -2.564 -2.559 -2.698 1.00 0.00 C ATOM 153 SG CYS A 10 -4.031 -3.287 -3.495 1.00 0.00 S ATOM 0 H CYS A 10 -1.030 -2.053 0.077 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.349 -3.260 -0.830 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.634 -1.473 -2.756 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.676 -2.852 -3.259 1.00 0.00 H new ATOM 158 N ILE A 11 -1.652 -5.166 -1.948 1.00 0.00 N ATOM 159 CA ILE A 11 -0.803 -6.343 -1.933 1.00 0.00 C ATOM 160 C ILE A 11 -0.748 -6.999 -3.307 1.00 0.00 C ATOM 161 O ILE A 11 -1.716 -7.616 -3.752 1.00 0.00 O ATOM 162 CB ILE A 11 -1.310 -7.365 -0.906 1.00 0.00 C ATOM 163 CG1 ILE A 11 -1.990 -6.653 0.263 1.00 0.00 C ATOM 164 CG2 ILE A 11 -0.162 -8.228 -0.411 1.00 0.00 C ATOM 165 CD1 ILE A 11 -1.017 -6.064 1.261 1.00 0.00 C ATOM 0 H ILE A 11 -2.416 -5.202 -2.622 1.00 0.00 H new ATOM 0 HA ILE A 11 0.200 -6.018 -1.656 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.044 -8.010 -1.389 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.625 -5.857 -0.127 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.643 -7.358 0.777 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.536 -8.948 0.317 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.283 -8.760 -1.252 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.592 -7.596 0.058 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.570 -5.575 2.063 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.399 -6.859 1.679 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.380 -5.334 0.761 1.00 0.00 H new ATOM 177 N PRO A 12 0.395 -6.874 -3.997 1.00 0.00 N ATOM 178 CA PRO A 12 0.583 -7.459 -5.328 1.00 0.00 C ATOM 179 C PRO A 12 0.467 -8.978 -5.304 1.00 0.00 C ATOM 180 O PRO A 12 0.992 -9.668 -6.178 1.00 0.00 O ATOM 181 CB PRO A 12 2.003 -7.033 -5.718 1.00 0.00 C ATOM 182 CG PRO A 12 2.672 -6.687 -4.432 1.00 0.00 C ATOM 183 CD PRO A 12 1.592 -6.158 -3.533 1.00 0.00 C ATOM 0 HA PRO A 12 -0.177 -7.122 -6.033 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.529 -7.838 -6.232 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.986 -6.179 -6.396 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.151 -7.562 -3.993 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.452 -5.941 -4.586 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.804 -6.364 -2.484 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.479 -5.078 -3.630 1.00 0.00 H new ATOM 191 N TYR A 13 -0.226 -9.492 -4.294 1.00 0.00 N ATOM 192 CA TYR A 13 -0.418 -10.929 -4.146 1.00 0.00 C ATOM 193 C TYR A 13 -1.637 -11.226 -3.278 1.00 0.00 C ATOM 194 O TYR A 13 -1.907 -12.379 -2.940 1.00 0.00 O ATOM 195 CB TYR A 13 0.831 -11.572 -3.542 1.00 0.00 C ATOM 196 CG TYR A 13 1.962 -11.740 -4.531 1.00 0.00 C ATOM 197 CD1 TYR A 13 1.760 -12.397 -5.739 1.00 0.00 C ATOM 198 CD2 TYR A 13 3.228 -11.240 -4.260 1.00 0.00 C ATOM 199 CE1 TYR A 13 2.790 -12.550 -6.649 1.00 0.00 C ATOM 200 CE2 TYR A 13 4.264 -11.389 -5.164 1.00 0.00 C ATOM 201 CZ TYR A 13 4.039 -12.045 -6.357 1.00 0.00 C ATOM 202 OH TYR A 13 5.066 -12.194 -7.259 1.00 0.00 O ATOM 0 H TYR A 13 -0.665 -8.932 -3.563 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.589 -11.354 -5.135 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.177 -10.962 -2.707 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.567 -12.548 -3.135 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.783 -12.794 -5.971 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.407 -10.726 -3.327 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.617 -13.063 -7.584 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.243 -10.994 -4.938 1.00 0.00 H new ATOM 0 HH TYR A 13 5.879 -11.781 -6.900 1.00 0.00 H new ATOM 212 N TYR A 14 -2.372 -10.176 -2.923 1.00 0.00 N ATOM 213 CA TYR A 14 -3.567 -10.318 -2.099 1.00 0.00 C ATOM 214 C TYR A 14 -4.752 -9.609 -2.748 1.00 0.00 C ATOM 215 O TYR A 14 -5.583 -10.242 -3.401 1.00 0.00 O ATOM 216 CB TYR A 14 -3.319 -9.755 -0.698 1.00 0.00 C ATOM 217 CG TYR A 14 -2.830 -10.792 0.290 1.00 0.00 C ATOM 218 CD1 TYR A 14 -3.727 -11.547 1.035 1.00 0.00 C ATOM 219 CD2 TYR A 14 -1.471 -11.017 0.474 1.00 0.00 C ATOM 220 CE1 TYR A 14 -3.283 -12.495 1.938 1.00 0.00 C ATOM 221 CE2 TYR A 14 -1.020 -11.965 1.373 1.00 0.00 C ATOM 222 CZ TYR A 14 -1.930 -12.700 2.102 1.00 0.00 C ATOM 223 OH TYR A 14 -1.485 -13.645 2.999 1.00 0.00 O ATOM 0 H TYR A 14 -2.160 -9.216 -3.194 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.801 -11.379 -2.014 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.586 -8.951 -0.762 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.243 -9.314 -0.323 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.788 -11.391 0.907 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.756 -10.442 -0.095 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.993 -13.072 2.512 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.039 -12.129 1.504 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.505 -13.666 2.993 1.00 0.00 H new ATOM 233 N LEU A 15 -4.821 -8.291 -2.576 1.00 0.00 N ATOM 234 CA LEU A 15 -5.901 -7.504 -3.161 1.00 0.00 C ATOM 235 C LEU A 15 -5.419 -6.774 -4.409 1.00 0.00 C ATOM 236 O LEU A 15 -4.250 -6.874 -4.786 1.00 0.00 O ATOM 237 CB LEU A 15 -6.452 -6.495 -2.147 1.00 0.00 C ATOM 238 CG LEU A 15 -5.443 -5.976 -1.122 1.00 0.00 C ATOM 239 CD1 LEU A 15 -5.073 -7.070 -0.135 1.00 0.00 C ATOM 240 CD2 LEU A 15 -4.204 -5.439 -1.821 1.00 0.00 C ATOM 0 H LEU A 15 -4.145 -7.749 -2.039 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.701 -8.190 -3.441 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.860 -5.644 -2.692 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.281 -6.959 -1.613 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.904 -5.159 -0.567 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.354 -6.681 0.586 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.968 -7.405 0.389 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.631 -7.910 -0.671 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.496 -5.074 -1.077 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.740 -6.236 -2.403 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.486 -4.622 -2.485 1.00 0.00 H new ATOM 252 N ASP A 16 -6.323 -6.041 -5.049 1.00 0.00 N ATOM 253 CA ASP A 16 -5.986 -5.296 -6.257 1.00 0.00 C ATOM 254 C ASP A 16 -6.579 -3.892 -6.208 1.00 0.00 C ATOM 255 O ASP A 16 -7.483 -3.618 -5.419 1.00 0.00 O ATOM 256 CB ASP A 16 -6.496 -6.035 -7.495 1.00 0.00 C ATOM 257 CG ASP A 16 -7.673 -6.939 -7.185 1.00 0.00 C ATOM 258 OD1 ASP A 16 -7.610 -7.667 -6.172 1.00 0.00 O ATOM 259 OD2 ASP A 16 -8.656 -6.919 -7.954 1.00 0.00 O ATOM 0 H ASP A 16 -7.294 -5.947 -4.752 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.901 -5.213 -6.315 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -6.789 -5.309 -8.253 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.687 -6.629 -7.919 1.00 0.00 H new ATOM 264 N CYS A 17 -6.064 -3.006 -7.053 1.00 0.00 N ATOM 265 CA CYS A 17 -6.539 -1.634 -7.102 1.00 0.00 C ATOM 266 C CYS A 17 -7.696 -1.495 -8.083 1.00 0.00 C ATOM 267 O CYS A 17 -7.877 -2.329 -8.970 1.00 0.00 O ATOM 268 CB CYS A 17 -5.399 -0.703 -7.502 1.00 0.00 C ATOM 269 SG CYS A 17 -3.942 -0.806 -6.417 1.00 0.00 S ATOM 0 H CYS A 17 -5.316 -3.217 -7.714 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.897 -1.358 -6.110 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.096 -0.935 -8.523 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.766 0.323 -7.504 1.00 0.00 H new ATOM 274 N CYS A 18 -8.480 -0.437 -7.913 1.00 0.00 N ATOM 275 CA CYS A 18 -9.624 -0.189 -8.780 1.00 0.00 C ATOM 276 C CYS A 18 -9.202 -0.188 -10.244 1.00 0.00 C ATOM 277 O CYS A 18 -9.462 -1.141 -10.978 1.00 0.00 O ATOM 278 CB CYS A 18 -10.280 1.144 -8.425 1.00 0.00 C ATOM 279 SG CYS A 18 -10.086 1.634 -6.684 1.00 0.00 S ATOM 0 H CYS A 18 -8.344 0.262 -7.183 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.346 -0.991 -8.628 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.858 1.924 -9.059 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.343 1.086 -8.657 1.00 0.00 H new ATOM 284 N GLU A 19 -8.552 0.891 -10.661 1.00 0.00 N ATOM 285 CA GLU A 19 -8.090 1.024 -12.038 1.00 0.00 C ATOM 286 C GLU A 19 -7.916 2.493 -12.413 1.00 0.00 C ATOM 287 O GLU A 19 -8.675 3.352 -11.966 1.00 0.00 O ATOM 288 CB GLU A 19 -9.081 0.357 -12.991 1.00 0.00 C ATOM 289 CG GLU A 19 -8.588 0.277 -14.427 1.00 0.00 C ATOM 290 CD GLU A 19 -8.582 -1.142 -14.962 1.00 0.00 C ATOM 291 OE1 GLU A 19 -7.623 -1.885 -14.664 1.00 0.00 O ATOM 292 OE2 GLU A 19 -9.535 -1.509 -15.681 1.00 0.00 O ATOM 0 H GLU A 19 -8.332 1.689 -10.064 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.122 0.530 -12.123 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.294 -0.650 -12.633 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -10.021 0.909 -12.969 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.222 0.898 -15.060 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.580 0.688 -14.485 1.00 0.00 H new ATOM 299 N PRO A 20 -6.906 2.797 -13.242 1.00 0.00 N ATOM 300 CA PRO A 20 -5.992 1.797 -13.785 1.00 0.00 C ATOM 301 C PRO A 20 -4.820 1.509 -12.852 1.00 0.00 C ATOM 302 O PRO A 20 -3.925 0.733 -13.183 1.00 0.00 O ATOM 303 CB PRO A 20 -5.503 2.464 -15.066 1.00 0.00 C ATOM 304 CG PRO A 20 -5.496 3.923 -14.750 1.00 0.00 C ATOM 305 CD PRO A 20 -6.578 4.153 -13.719 1.00 0.00 C ATOM 0 HA PRO A 20 -6.471 0.829 -13.934 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.508 2.113 -15.341 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.163 2.243 -15.905 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.524 4.230 -14.365 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.685 4.513 -15.647 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.227 4.789 -12.906 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.448 4.645 -14.155 1.00 0.00 H new ATOM 313 N LEU A 21 -4.830 2.146 -11.684 1.00 0.00 N ATOM 314 CA LEU A 21 -3.768 1.963 -10.701 1.00 0.00 C ATOM 315 C LEU A 21 -3.274 0.521 -10.687 1.00 0.00 C ATOM 316 O LEU A 21 -3.913 -0.373 -11.240 1.00 0.00 O ATOM 317 CB LEU A 21 -4.260 2.357 -9.308 1.00 0.00 C ATOM 318 CG LEU A 21 -4.997 3.695 -9.236 1.00 0.00 C ATOM 319 CD1 LEU A 21 -5.827 3.780 -7.964 1.00 0.00 C ATOM 320 CD2 LEU A 21 -4.012 4.850 -9.309 1.00 0.00 C ATOM 0 H LEU A 21 -5.563 2.794 -11.396 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.936 2.608 -10.983 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.923 1.574 -8.939 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.404 2.394 -8.634 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.671 3.763 -10.090 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.344 4.739 -7.930 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.559 2.972 -7.953 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.173 3.690 -7.096 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.554 5.794 -9.256 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.313 4.786 -8.475 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.461 4.800 -10.248 1.00 0.00 H new ATOM 332 N GLU A 22 -2.130 0.303 -10.044 1.00 0.00 N ATOM 333 CA GLU A 22 -1.545 -1.028 -9.949 1.00 0.00 C ATOM 334 C GLU A 22 -1.376 -1.440 -8.491 1.00 0.00 C ATOM 335 O GLU A 22 -0.508 -0.923 -7.786 1.00 0.00 O ATOM 336 CB GLU A 22 -0.193 -1.066 -10.664 1.00 0.00 C ATOM 337 CG GLU A 22 0.413 -2.458 -10.744 1.00 0.00 C ATOM 338 CD GLU A 22 1.751 -2.469 -11.457 1.00 0.00 C ATOM 339 OE1 GLU A 22 2.509 -1.486 -11.311 1.00 0.00 O ATOM 340 OE2 GLU A 22 2.041 -3.458 -12.160 1.00 0.00 O ATOM 0 H GLU A 22 -1.590 1.034 -9.581 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.221 -1.733 -10.432 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.314 -0.673 -11.673 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.502 -0.405 -10.145 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.539 -2.854 -9.736 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.278 -3.122 -11.264 1.00 0.00 H new ATOM 347 N CYS A 23 -2.211 -2.371 -8.046 1.00 0.00 N ATOM 348 CA CYS A 23 -2.159 -2.853 -6.670 1.00 0.00 C ATOM 349 C CYS A 23 -0.841 -3.568 -6.394 1.00 0.00 C ATOM 350 O CYS A 23 -0.799 -4.794 -6.287 1.00 0.00 O ATOM 351 CB CYS A 23 -3.332 -3.798 -6.400 1.00 0.00 C ATOM 352 SG CYS A 23 -3.252 -4.643 -4.788 1.00 0.00 S ATOM 0 H CYS A 23 -2.933 -2.808 -8.618 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.230 -1.993 -6.004 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.261 -3.231 -6.455 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.369 -4.548 -7.190 1.00 0.00 H new ATOM 357 N LYS A 24 0.236 -2.795 -6.282 1.00 0.00 N ATOM 358 CA LYS A 24 1.552 -3.365 -6.020 1.00 0.00 C ATOM 359 C LYS A 24 2.436 -2.387 -5.253 1.00 0.00 C ATOM 360 O LYS A 24 1.971 -1.353 -4.774 1.00 0.00 O ATOM 361 CB LYS A 24 2.229 -3.763 -7.332 1.00 0.00 C ATOM 362 CG LYS A 24 2.066 -2.735 -8.442 1.00 0.00 C ATOM 363 CD LYS A 24 3.254 -1.784 -8.511 1.00 0.00 C ATOM 364 CE LYS A 24 4.542 -2.454 -8.057 1.00 0.00 C ATOM 365 NZ LYS A 24 4.944 -3.561 -8.968 1.00 0.00 N ATOM 0 H LYS A 24 0.223 -1.779 -6.368 1.00 0.00 H new ATOM 0 HA LYS A 24 1.414 -4.254 -5.404 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.292 -3.921 -7.149 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.819 -4.715 -7.668 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.954 -3.247 -9.398 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.152 -2.164 -8.277 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.372 -1.424 -9.533 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.058 -0.912 -7.887 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.340 -1.713 -8.012 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.412 -2.844 -7.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.884 -4.467 -8.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.308 -3.582 -9.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.921 -3.408 -9.290 1.00 0.00 H new ATOM 379 N LYS A 25 3.717 -2.727 -5.143 1.00 0.00 N ATOM 380 CA LYS A 25 4.680 -1.890 -4.437 1.00 0.00 C ATOM 381 C LYS A 25 4.726 -0.485 -5.025 1.00 0.00 C ATOM 382 O LYS A 25 4.907 -0.309 -6.230 1.00 0.00 O ATOM 383 CB LYS A 25 6.070 -2.524 -4.498 1.00 0.00 C ATOM 384 CG LYS A 25 7.129 -1.745 -3.736 1.00 0.00 C ATOM 385 CD LYS A 25 8.526 -2.059 -4.248 1.00 0.00 C ATOM 386 CE LYS A 25 8.639 -1.815 -5.744 1.00 0.00 C ATOM 387 NZ LYS A 25 9.338 -2.932 -6.436 1.00 0.00 N ATOM 0 H LYS A 25 4.113 -3.581 -5.536 1.00 0.00 H new ATOM 0 HA LYS A 25 4.361 -1.814 -3.397 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.016 -3.536 -4.096 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.375 -2.611 -5.541 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.936 -0.677 -3.832 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.066 -1.986 -2.675 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.255 -1.442 -3.722 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.770 -3.098 -4.028 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.643 -1.692 -6.168 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.178 -0.884 -5.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.395 -2.728 -7.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.298 -3.034 -6.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.810 -3.816 -6.289 1.00 0.00 H new ATOM 401 N VAL A 26 4.573 0.511 -4.161 1.00 0.00 N ATOM 402 CA VAL A 26 4.609 1.903 -4.581 1.00 0.00 C ATOM 403 C VAL A 26 6.035 2.430 -4.532 1.00 0.00 C ATOM 404 O VAL A 26 6.376 3.410 -5.196 1.00 0.00 O ATOM 405 CB VAL A 26 3.720 2.779 -3.682 1.00 0.00 C ATOM 406 CG1 VAL A 26 3.120 3.925 -4.477 1.00 0.00 C ATOM 407 CG2 VAL A 26 2.630 1.941 -3.031 1.00 0.00 C ATOM 0 H VAL A 26 4.422 0.378 -3.161 1.00 0.00 H new ATOM 0 HA VAL A 26 4.231 1.949 -5.602 1.00 0.00 H new ATOM 0 HB VAL A 26 4.340 3.204 -2.892 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.494 4.533 -3.823 1.00 0.00 H new ATOM 0 HG12 VAL A 26 3.920 4.540 -4.889 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.514 3.526 -5.290 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.011 2.577 -2.399 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.011 1.485 -3.804 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.086 1.159 -2.423 1.00 0.00 H new ATOM 417 N ASN A 27 6.863 1.764 -3.737 1.00 0.00 N ATOM 418 CA ASN A 27 8.259 2.142 -3.584 1.00 0.00 C ATOM 419 C ASN A 27 9.145 0.906 -3.507 1.00 0.00 C ATOM 420 O ASN A 27 9.402 0.247 -4.515 1.00 0.00 O ATOM 421 CB ASN A 27 8.439 2.981 -2.326 1.00 0.00 C ATOM 422 CG ASN A 27 7.118 3.437 -1.736 1.00 0.00 C ATOM 423 OD1 ASN A 27 6.803 2.949 -0.542 1.00 0.00 O flip ATOM 424 ND2 ASN A 27 6.390 4.220 -2.346 1.00 0.00 N flip ATOM 0 H ASN A 27 6.587 0.952 -3.184 1.00 0.00 H new ATOM 0 HA ASN A 27 8.552 2.729 -4.454 1.00 0.00 H new ATOM 0 HB2 ASN A 27 8.984 2.401 -1.582 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.049 3.854 -2.560 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.672 4.570 -3.262 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.505 4.519 -1.936 1.00 0.00 H new ATOM 431 N TRP A 28 9.602 0.594 -2.301 1.00 0.00 N ATOM 432 CA TRP A 28 10.452 -0.565 -2.078 1.00 0.00 C ATOM 433 C TRP A 28 10.088 -1.251 -0.766 1.00 0.00 C ATOM 434 O TRP A 28 10.320 -2.447 -0.591 1.00 0.00 O ATOM 435 CB TRP A 28 11.924 -0.152 -2.058 1.00 0.00 C ATOM 436 CG TRP A 28 12.474 0.008 -0.674 1.00 0.00 C ATOM 437 CD1 TRP A 28 11.930 0.737 0.344 1.00 0.00 C ATOM 438 CD2 TRP A 28 13.675 -0.574 -0.153 1.00 0.00 C ATOM 439 NE1 TRP A 28 12.718 0.644 1.465 1.00 0.00 N ATOM 440 CE2 TRP A 28 13.795 -0.155 1.185 1.00 0.00 C ATOM 441 CE3 TRP A 28 14.660 -1.408 -0.689 1.00 0.00 C ATOM 442 CZ2 TRP A 28 14.860 -0.543 1.994 1.00 0.00 C ATOM 443 CZ3 TRP A 28 15.717 -1.792 0.116 1.00 0.00 C ATOM 444 CH2 TRP A 28 15.810 -1.360 1.445 1.00 0.00 C ATOM 0 H TRP A 28 9.396 1.132 -1.459 1.00 0.00 H new ATOM 0 HA TRP A 28 10.293 -1.267 -2.897 1.00 0.00 H new ATOM 0 HB2 TRP A 28 12.511 -0.899 -2.591 1.00 0.00 H new ATOM 0 HB3 TRP A 28 12.038 0.788 -2.598 1.00 0.00 H new ATOM 0 HD1 TRP A 28 11.013 1.304 0.278 1.00 0.00 H new ATOM 0 HE1 TRP A 28 12.532 1.096 2.360 1.00 0.00 H new ATOM 0 HE3 TRP A 28 14.597 -1.746 -1.713 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 14.933 -0.211 3.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 16.484 -2.436 -0.287 1.00 0.00 H new ATOM 0 HH2 TRP A 28 16.648 -1.678 2.048 1.00 0.00 H new ATOM 455 N TRP A 29 9.514 -0.480 0.154 1.00 0.00 N ATOM 456 CA TRP A 29 9.114 -1.006 1.453 1.00 0.00 C ATOM 457 C TRP A 29 7.608 -0.864 1.654 1.00 0.00 C ATOM 458 O TRP A 29 7.001 -1.607 2.426 1.00 0.00 O ATOM 459 CB TRP A 29 9.860 -0.278 2.572 1.00 0.00 C ATOM 460 CG TRP A 29 9.157 0.958 3.046 1.00 0.00 C ATOM 461 CD1 TRP A 29 8.176 1.030 3.993 1.00 0.00 C ATOM 462 CD2 TRP A 29 9.378 2.300 2.595 1.00 0.00 C ATOM 463 NE1 TRP A 29 7.774 2.333 4.159 1.00 0.00 N ATOM 464 CE2 TRP A 29 8.497 3.131 3.311 1.00 0.00 C ATOM 465 CE3 TRP A 29 10.236 2.879 1.655 1.00 0.00 C ATOM 466 CZ2 TRP A 29 8.450 4.510 3.117 1.00 0.00 C ATOM 467 CZ3 TRP A 29 10.189 4.247 1.463 1.00 0.00 C ATOM 468 CH2 TRP A 29 9.302 5.049 2.192 1.00 0.00 C ATOM 0 H TRP A 29 9.316 0.512 0.022 1.00 0.00 H new ATOM 0 HA TRP A 29 9.370 -2.065 1.485 1.00 0.00 H new ATOM 0 HB2 TRP A 29 9.992 -0.958 3.414 1.00 0.00 H new ATOM 0 HB3 TRP A 29 10.856 -0.009 2.220 1.00 0.00 H new ATOM 0 HD1 TRP A 29 7.774 0.185 4.533 1.00 0.00 H new ATOM 0 HE1 TRP A 29 7.055 2.654 4.807 1.00 0.00 H new ATOM 0 HE3 TRP A 29 10.923 2.268 1.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.766 5.131 3.676 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 10.847 4.705 0.739 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.290 6.115 2.020 1.00 0.00 H new ATOM 479 N ASP A 30 7.012 0.098 0.956 1.00 0.00 N ATOM 480 CA ASP A 30 5.578 0.341 1.058 1.00 0.00 C ATOM 481 C ASP A 30 4.855 -0.112 -0.207 1.00 0.00 C ATOM 482 O ASP A 30 5.221 0.277 -1.315 1.00 0.00 O ATOM 483 CB ASP A 30 5.309 1.824 1.306 1.00 0.00 C ATOM 484 CG ASP A 30 4.328 2.053 2.439 1.00 0.00 C ATOM 485 OD1 ASP A 30 4.289 1.217 3.367 1.00 0.00 O ATOM 486 OD2 ASP A 30 3.599 3.065 2.397 1.00 0.00 O ATOM 0 H ASP A 30 7.501 0.722 0.314 1.00 0.00 H new ATOM 0 HA ASP A 30 5.197 -0.238 1.899 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.248 2.327 1.535 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.919 2.277 0.394 1.00 0.00 H new ATOM 491 N HIS A 31 3.826 -0.933 -0.032 1.00 0.00 N ATOM 492 CA HIS A 31 3.049 -1.438 -1.155 1.00 0.00 C ATOM 493 C HIS A 31 1.652 -0.828 -1.170 1.00 0.00 C ATOM 494 O HIS A 31 0.886 -0.983 -0.218 1.00 0.00 O ATOM 495 CB HIS A 31 2.954 -2.960 -1.085 1.00 0.00 C ATOM 496 CG HIS A 31 4.056 -3.664 -1.814 1.00 0.00 C ATOM 497 ND1 HIS A 31 4.027 -4.464 -2.907 1.00 0.00 N flip ATOM 498 CD2 HIS A 31 5.381 -3.587 -1.435 1.00 0.00 C flip ATOM 499 CE1 HIS A 31 5.318 -4.848 -3.164 1.00 0.00 C flip ATOM 500 NE2 HIS A 31 6.117 -4.306 -2.263 1.00 0.00 N flip ATOM 0 H HIS A 31 3.511 -1.263 0.880 1.00 0.00 H new ATOM 0 HA HIS A 31 3.557 -1.153 -2.076 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.966 -3.269 -0.040 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.996 -3.275 -1.499 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.757 -3.026 -0.592 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.631 -5.491 -3.973 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.129 -4.423 -2.215 1.00 0.00 H new ATOM 509 N LYS A 32 1.326 -0.134 -2.255 1.00 0.00 N ATOM 510 CA LYS A 32 0.025 0.498 -2.398 1.00 0.00 C ATOM 511 C LYS A 32 -0.435 0.461 -3.848 1.00 0.00 C ATOM 512 O LYS A 32 -0.120 -0.467 -4.597 1.00 0.00 O ATOM 513 CB LYS A 32 0.080 1.946 -1.908 1.00 0.00 C ATOM 514 CG LYS A 32 1.051 2.163 -0.759 1.00 0.00 C ATOM 515 CD LYS A 32 1.012 3.599 -0.262 1.00 0.00 C ATOM 516 CE LYS A 32 2.406 4.129 0.027 1.00 0.00 C ATOM 517 NZ LYS A 32 2.533 5.574 -0.315 1.00 0.00 N ATOM 0 H LYS A 32 1.950 0.004 -3.050 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.690 -0.056 -1.790 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.364 2.592 -2.739 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.917 2.252 -1.593 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.805 1.487 0.060 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.062 1.916 -1.084 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.530 4.230 -1.009 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.406 3.655 0.642 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.638 3.984 1.082 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.138 3.556 -0.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.499 5.897 -0.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.337 5.710 -1.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.853 6.125 0.247 1.00 0.00 H new ATOM 531 N CYS A 33 -1.189 1.479 -4.232 1.00 0.00 N ATOM 532 CA CYS A 33 -1.714 1.587 -5.577 1.00 0.00 C ATOM 533 C CYS A 33 -0.940 2.627 -6.381 1.00 0.00 C ATOM 534 O CYS A 33 -0.811 3.777 -5.962 1.00 0.00 O ATOM 535 CB CYS A 33 -3.182 1.978 -5.503 1.00 0.00 C ATOM 536 SG CYS A 33 -4.292 0.619 -5.019 1.00 0.00 S ATOM 0 H CYS A 33 -1.452 2.250 -3.619 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.608 0.625 -6.079 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.293 2.795 -4.790 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.495 2.359 -6.475 1.00 0.00 H new ATOM 541 N ILE A 34 -0.425 2.220 -7.535 1.00 0.00 N ATOM 542 CA ILE A 34 0.334 3.126 -8.388 1.00 0.00 C ATOM 543 C ILE A 34 -0.390 3.383 -9.704 1.00 0.00 C ATOM 544 O ILE A 34 -1.587 3.128 -9.825 1.00 0.00 O ATOM 545 CB ILE A 34 1.738 2.572 -8.683 1.00 0.00 C ATOM 546 CG1 ILE A 34 1.752 1.050 -8.528 1.00 0.00 C ATOM 547 CG2 ILE A 34 2.760 3.214 -7.759 1.00 0.00 C ATOM 548 CD1 ILE A 34 1.710 0.589 -7.087 1.00 0.00 C ATOM 0 H ILE A 34 -0.519 1.272 -7.900 1.00 0.00 H new ATOM 0 HA ILE A 34 0.430 4.066 -7.844 1.00 0.00 H new ATOM 0 HB ILE A 34 2.002 2.814 -9.712 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.898 0.631 -9.060 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.649 0.653 -9.002 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.750 2.814 -7.977 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.763 4.293 -7.913 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.501 2.996 -6.723 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.723 -0.500 -7.053 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.578 0.979 -6.555 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.799 0.956 -6.614 1.00 0.00 H new