USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=5 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 25 LYS NZ :NH3+ -174:sc= 0 (180deg=0) USER MOD Set 1.2: A 31 HIS :FLIP no HD1:sc= -13.2! C(o=-20!,f=-13!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 158:sc= 0 (180deg=-0.613) USER MOD Single : A 27 ASN : amide:sc= -10.9! C(o=-11!,f=-24!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -12.098 -2.766 -5.487 1.00 0.00 N ATOM 33 CA CYS A 3 -10.856 -2.215 -6.016 1.00 0.00 C ATOM 34 C CYS A 3 -9.988 -1.632 -4.908 1.00 0.00 C ATOM 35 O CYS A 3 -10.089 -2.017 -3.743 1.00 0.00 O ATOM 36 CB CYS A 3 -11.161 -1.111 -7.027 1.00 0.00 C ATOM 37 SG CYS A 3 -11.406 0.523 -6.261 1.00 0.00 S ATOM 0 HA CYS A 3 -10.316 -3.031 -6.496 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.342 -1.049 -7.744 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -12.056 -1.379 -7.588 1.00 0.00 H new ATOM 42 N VAL A 4 -9.146 -0.679 -5.295 1.00 0.00 N ATOM 43 CA VAL A 4 -8.253 0.005 -4.370 1.00 0.00 C ATOM 44 C VAL A 4 -7.895 1.379 -4.919 1.00 0.00 C ATOM 45 O VAL A 4 -7.495 1.510 -6.076 1.00 0.00 O ATOM 46 CB VAL A 4 -6.962 -0.790 -4.116 1.00 0.00 C ATOM 47 CG1 VAL A 4 -6.154 -0.154 -2.996 1.00 0.00 C ATOM 48 CG2 VAL A 4 -7.284 -2.240 -3.791 1.00 0.00 C ATOM 0 H VAL A 4 -9.065 -0.360 -6.260 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.781 0.101 -3.421 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.360 -0.769 -5.025 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.244 -0.731 -2.831 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.891 0.867 -3.272 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.747 -0.142 -2.081 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.358 -2.787 -3.614 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.907 -2.283 -2.898 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.818 -2.691 -4.628 1.00 0.00 H new ATOM 58 N LYS A 5 -8.063 2.401 -4.094 1.00 0.00 N ATOM 59 CA LYS A 5 -7.780 3.767 -4.507 1.00 0.00 C ATOM 60 C LYS A 5 -6.290 4.082 -4.451 1.00 0.00 C ATOM 61 O LYS A 5 -5.535 3.457 -3.703 1.00 0.00 O ATOM 62 CB LYS A 5 -8.541 4.754 -3.629 1.00 0.00 C ATOM 63 CG LYS A 5 -9.373 5.749 -4.419 1.00 0.00 C ATOM 64 CD LYS A 5 -8.680 6.146 -5.712 1.00 0.00 C ATOM 65 CE LYS A 5 -9.610 6.928 -6.625 1.00 0.00 C ATOM 66 NZ LYS A 5 -9.386 8.396 -6.518 1.00 0.00 N ATOM 0 H LYS A 5 -8.394 2.310 -3.134 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.108 3.865 -5.542 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.194 4.200 -2.955 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.830 5.299 -3.008 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -10.347 5.314 -4.645 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -9.553 6.637 -3.813 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.800 6.748 -5.485 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.329 5.252 -6.228 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -9.457 6.611 -7.657 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -10.645 6.699 -6.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.039 8.894 -7.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -9.557 8.703 -5.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.405 8.618 -6.784 1.00 0.00 H new ATOM 80 N LYS A 6 -5.879 5.069 -5.239 1.00 0.00 N ATOM 81 CA LYS A 6 -4.484 5.487 -5.276 1.00 0.00 C ATOM 82 C LYS A 6 -4.054 6.017 -3.914 1.00 0.00 C ATOM 83 O LYS A 6 -4.848 6.621 -3.194 1.00 0.00 O ATOM 84 CB LYS A 6 -4.278 6.561 -6.347 1.00 0.00 C ATOM 85 CG LYS A 6 -3.147 7.526 -6.031 1.00 0.00 C ATOM 86 CD LYS A 6 -2.206 7.687 -7.214 1.00 0.00 C ATOM 87 CE LYS A 6 -1.173 8.772 -6.962 1.00 0.00 C ATOM 88 NZ LYS A 6 -1.638 10.104 -7.439 1.00 0.00 N ATOM 0 H LYS A 6 -6.493 5.595 -5.861 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.870 4.621 -5.525 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.075 6.076 -7.302 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.203 7.125 -6.467 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.561 8.497 -5.759 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.589 7.164 -5.167 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.701 6.741 -7.409 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.781 7.932 -8.107 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.955 8.824 -5.895 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.242 8.511 -7.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.905 10.816 -7.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.822 10.062 -8.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.512 10.365 -6.940 1.00 0.00 H new ATOM 102 N ASP A 7 -2.799 5.777 -3.563 1.00 0.00 N ATOM 103 CA ASP A 7 -2.271 6.220 -2.279 1.00 0.00 C ATOM 104 C ASP A 7 -2.637 5.222 -1.191 1.00 0.00 C ATOM 105 O ASP A 7 -2.114 5.278 -0.078 1.00 0.00 O ATOM 106 CB ASP A 7 -2.815 7.605 -1.926 1.00 0.00 C ATOM 107 CG ASP A 7 -2.391 8.665 -2.924 1.00 0.00 C ATOM 108 OD1 ASP A 7 -1.170 8.867 -3.092 1.00 0.00 O ATOM 109 OD2 ASP A 7 -3.280 9.292 -3.537 1.00 0.00 O ATOM 0 H ASP A 7 -2.128 5.279 -4.147 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.185 6.282 -2.353 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.903 7.565 -1.884 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.467 7.886 -0.932 1.00 0.00 H new ATOM 114 N GLU A 8 -3.534 4.300 -1.527 1.00 0.00 N ATOM 115 CA GLU A 8 -3.966 3.279 -0.587 1.00 0.00 C ATOM 116 C GLU A 8 -3.069 2.054 -0.688 1.00 0.00 C ATOM 117 O GLU A 8 -2.694 1.636 -1.784 1.00 0.00 O ATOM 118 CB GLU A 8 -5.421 2.891 -0.853 1.00 0.00 C ATOM 119 CG GLU A 8 -6.411 4.006 -0.556 1.00 0.00 C ATOM 120 CD GLU A 8 -7.850 3.528 -0.576 1.00 0.00 C ATOM 121 OE1 GLU A 8 -8.245 2.875 -1.564 1.00 0.00 O ATOM 122 OE2 GLU A 8 -8.581 3.807 0.398 1.00 0.00 O ATOM 0 H GLU A 8 -3.975 4.242 -2.445 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.892 3.684 0.422 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.524 2.593 -1.896 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.673 2.021 -0.247 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.188 4.434 0.421 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.286 4.803 -1.289 1.00 0.00 H new ATOM 129 N LEU A 9 -2.720 1.486 0.459 1.00 0.00 N ATOM 130 CA LEU A 9 -1.860 0.315 0.500 1.00 0.00 C ATOM 131 C LEU A 9 -2.511 -0.870 -0.203 1.00 0.00 C ATOM 132 O LEU A 9 -3.612 -0.756 -0.744 1.00 0.00 O ATOM 133 CB LEU A 9 -1.534 -0.041 1.950 1.00 0.00 C ATOM 134 CG LEU A 9 -0.466 0.836 2.618 1.00 0.00 C ATOM 135 CD1 LEU A 9 0.692 -0.017 3.109 1.00 0.00 C ATOM 136 CD2 LEU A 9 0.033 1.910 1.660 1.00 0.00 C ATOM 0 H LEU A 9 -3.021 1.820 1.375 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.935 0.550 -0.027 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.450 0.022 2.537 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.203 -1.079 1.986 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.922 1.331 3.476 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.440 0.621 3.580 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.327 -0.744 3.834 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.141 -0.541 2.265 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.789 2.518 2.157 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.468 1.438 0.779 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.801 2.543 1.357 1.00 0.00 H new ATOM 148 N CYS A 10 -1.823 -2.006 -0.197 1.00 0.00 N ATOM 149 CA CYS A 10 -2.329 -3.210 -0.838 1.00 0.00 C ATOM 150 C CYS A 10 -1.272 -4.299 -0.829 1.00 0.00 C ATOM 151 O CYS A 10 -0.260 -4.189 -0.137 1.00 0.00 O ATOM 152 CB CYS A 10 -2.740 -2.913 -2.279 1.00 0.00 C ATOM 153 SG CYS A 10 -3.877 -4.141 -2.997 1.00 0.00 S ATOM 0 H CYS A 10 -0.911 -2.117 0.246 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.200 -3.552 -0.280 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.213 -1.931 -2.316 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.844 -2.859 -2.897 1.00 0.00 H new ATOM 158 N ILE A 11 -1.509 -5.351 -1.600 1.00 0.00 N ATOM 159 CA ILE A 11 -0.571 -6.449 -1.674 1.00 0.00 C ATOM 160 C ILE A 11 -0.588 -7.095 -3.056 1.00 0.00 C ATOM 161 O ILE A 11 -1.589 -7.685 -3.466 1.00 0.00 O ATOM 162 CB ILE A 11 -0.889 -7.510 -0.613 1.00 0.00 C ATOM 163 CG1 ILE A 11 -1.554 -6.862 0.603 1.00 0.00 C ATOM 164 CG2 ILE A 11 0.378 -8.241 -0.201 1.00 0.00 C ATOM 165 CD1 ILE A 11 -0.573 -6.207 1.550 1.00 0.00 C ATOM 0 H ILE A 11 -2.341 -5.462 -2.179 1.00 0.00 H new ATOM 0 HA ILE A 11 0.422 -6.041 -1.487 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.582 -8.235 -1.041 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.270 -6.115 0.260 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.119 -7.620 1.145 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.137 -8.991 0.552 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.816 -8.729 -1.072 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.091 -7.528 0.212 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.114 -5.768 2.388 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.128 -6.954 1.922 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.025 -5.426 1.023 1.00 0.00 H new ATOM 177 N PRO A 12 0.527 -6.988 -3.794 1.00 0.00 N ATOM 178 CA PRO A 12 0.649 -7.558 -5.140 1.00 0.00 C ATOM 179 C PRO A 12 0.470 -9.072 -5.146 1.00 0.00 C ATOM 180 O PRO A 12 0.918 -9.758 -6.064 1.00 0.00 O ATOM 181 CB PRO A 12 2.072 -7.182 -5.571 1.00 0.00 C ATOM 182 CG PRO A 12 2.791 -6.852 -4.307 1.00 0.00 C ATOM 183 CD PRO A 12 1.754 -6.297 -3.373 1.00 0.00 C ATOM 0 HA PRO A 12 -0.122 -7.177 -5.810 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.555 -8.007 -6.095 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.065 -6.332 -6.253 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.263 -7.739 -3.884 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.583 -6.125 -4.487 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.997 -6.505 -2.331 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.661 -5.215 -3.469 1.00 0.00 H new ATOM 191 N TYR A 13 -0.195 -9.585 -4.116 1.00 0.00 N ATOM 192 CA TYR A 13 -0.444 -11.017 -4.000 1.00 0.00 C ATOM 193 C TYR A 13 -1.601 -11.287 -3.044 1.00 0.00 C ATOM 194 O TYR A 13 -1.641 -12.320 -2.377 1.00 0.00 O ATOM 195 CB TYR A 13 0.812 -11.743 -3.512 1.00 0.00 C ATOM 196 CG TYR A 13 2.097 -10.998 -3.793 1.00 0.00 C ATOM 197 CD1 TYR A 13 2.762 -11.156 -5.004 1.00 0.00 C ATOM 198 CD2 TYR A 13 2.648 -10.142 -2.849 1.00 0.00 C ATOM 199 CE1 TYR A 13 3.939 -10.479 -5.264 1.00 0.00 C ATOM 200 CE2 TYR A 13 3.824 -9.461 -3.102 1.00 0.00 C ATOM 201 CZ TYR A 13 4.465 -9.634 -4.310 1.00 0.00 C ATOM 202 OH TYR A 13 5.637 -8.958 -4.567 1.00 0.00 O ATOM 0 H TYR A 13 -0.572 -9.029 -3.348 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.709 -11.394 -4.988 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.728 -11.912 -2.438 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.861 -12.723 -3.986 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.353 -11.818 -5.753 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.149 -10.006 -1.901 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.444 -10.611 -6.210 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.238 -8.797 -2.358 1.00 0.00 H new ATOM 0 HH TYR A 13 5.871 -8.404 -3.794 1.00 0.00 H new ATOM 212 N TYR A 14 -2.541 -10.349 -2.982 1.00 0.00 N ATOM 213 CA TYR A 14 -3.698 -10.481 -2.107 1.00 0.00 C ATOM 214 C TYR A 14 -4.895 -9.722 -2.670 1.00 0.00 C ATOM 215 O TYR A 14 -5.969 -10.291 -2.863 1.00 0.00 O ATOM 216 CB TYR A 14 -3.366 -9.961 -0.707 1.00 0.00 C ATOM 217 CG TYR A 14 -3.205 -11.054 0.325 1.00 0.00 C ATOM 218 CD1 TYR A 14 -4.195 -12.011 0.509 1.00 0.00 C ATOM 219 CD2 TYR A 14 -2.065 -11.128 1.115 1.00 0.00 C ATOM 220 CE1 TYR A 14 -4.054 -13.011 1.452 1.00 0.00 C ATOM 221 CE2 TYR A 14 -1.917 -12.126 2.061 1.00 0.00 C ATOM 222 CZ TYR A 14 -2.913 -13.064 2.224 1.00 0.00 C ATOM 223 OH TYR A 14 -2.769 -14.058 3.165 1.00 0.00 O ATOM 0 H TYR A 14 -2.523 -9.488 -3.529 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.956 -11.538 -2.045 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.445 -9.379 -0.754 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.156 -9.282 -0.384 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.090 -11.973 -0.095 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.282 -10.395 0.989 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.833 -13.747 1.584 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.025 -12.170 2.669 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.908 -13.953 3.622 1.00 0.00 H new ATOM 233 N LEU A 15 -4.702 -8.433 -2.928 1.00 0.00 N ATOM 234 CA LEU A 15 -5.764 -7.594 -3.467 1.00 0.00 C ATOM 235 C LEU A 15 -5.324 -6.910 -4.757 1.00 0.00 C ATOM 236 O LEU A 15 -4.197 -7.094 -5.217 1.00 0.00 O ATOM 237 CB LEU A 15 -6.180 -6.543 -2.441 1.00 0.00 C ATOM 238 CG LEU A 15 -5.723 -6.823 -1.012 1.00 0.00 C ATOM 239 CD1 LEU A 15 -5.833 -5.568 -0.169 1.00 0.00 C ATOM 240 CD2 LEU A 15 -6.543 -7.950 -0.402 1.00 0.00 C ATOM 0 H LEU A 15 -3.819 -7.947 -2.772 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.616 -8.236 -3.691 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.783 -5.577 -2.751 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.267 -6.458 -2.449 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.678 -7.133 -1.036 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.504 -5.783 0.848 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.205 -4.786 -0.596 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.870 -5.231 -0.151 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.204 -8.136 0.617 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.596 -7.668 -0.388 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.418 -8.854 -0.997 1.00 0.00 H new ATOM 252 N ASP A 16 -6.221 -6.117 -5.331 1.00 0.00 N ATOM 253 CA ASP A 16 -5.930 -5.396 -6.565 1.00 0.00 C ATOM 254 C ASP A 16 -6.502 -3.983 -6.508 1.00 0.00 C ATOM 255 O ASP A 16 -7.445 -3.717 -5.765 1.00 0.00 O ATOM 256 CB ASP A 16 -6.505 -6.145 -7.768 1.00 0.00 C ATOM 257 CG ASP A 16 -5.442 -6.492 -8.793 1.00 0.00 C ATOM 258 OD1 ASP A 16 -4.296 -6.021 -8.640 1.00 0.00 O ATOM 259 OD2 ASP A 16 -5.756 -7.234 -9.747 1.00 0.00 O ATOM 0 H ASP A 16 -7.158 -5.957 -4.961 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.848 -5.330 -6.675 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -6.989 -7.060 -7.426 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -7.275 -5.534 -8.239 1.00 0.00 H new ATOM 264 N CYS A 17 -5.923 -3.079 -7.291 1.00 0.00 N ATOM 265 CA CYS A 17 -6.374 -1.698 -7.321 1.00 0.00 C ATOM 266 C CYS A 17 -7.467 -1.502 -8.365 1.00 0.00 C ATOM 267 O CYS A 17 -7.642 -2.330 -9.259 1.00 0.00 O ATOM 268 CB CYS A 17 -5.196 -0.774 -7.614 1.00 0.00 C ATOM 269 SG CYS A 17 -3.867 -0.852 -6.374 1.00 0.00 S ATOM 0 H CYS A 17 -5.140 -3.281 -7.913 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.791 -1.452 -6.344 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.783 -1.027 -8.590 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.559 0.252 -7.678 1.00 0.00 H new ATOM 274 N CYS A 18 -8.204 -0.404 -8.240 1.00 0.00 N ATOM 275 CA CYS A 18 -9.286 -0.102 -9.167 1.00 0.00 C ATOM 276 C CYS A 18 -8.771 -0.038 -10.600 1.00 0.00 C ATOM 277 O CYS A 18 -8.819 -1.024 -11.335 1.00 0.00 O ATOM 278 CB CYS A 18 -9.954 1.220 -8.798 1.00 0.00 C ATOM 279 SG CYS A 18 -9.886 1.622 -7.025 1.00 0.00 S ATOM 0 H CYS A 18 -8.071 0.291 -7.505 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.022 -0.903 -9.096 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.478 2.024 -9.360 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.997 1.187 -9.112 1.00 0.00 H new ATOM 284 N GLU A 19 -8.283 1.133 -10.992 1.00 0.00 N ATOM 285 CA GLU A 19 -7.762 1.332 -12.338 1.00 0.00 C ATOM 286 C GLU A 19 -7.752 2.814 -12.699 1.00 0.00 C ATOM 287 O GLU A 19 -8.619 3.575 -12.269 1.00 0.00 O ATOM 288 CB GLU A 19 -8.606 0.553 -13.348 1.00 0.00 C ATOM 289 CG GLU A 19 -8.235 0.828 -14.795 1.00 0.00 C ATOM 290 CD GLU A 19 -9.379 0.551 -15.752 1.00 0.00 C ATOM 291 OE1 GLU A 19 -10.513 0.987 -15.462 1.00 0.00 O ATOM 292 OE2 GLU A 19 -9.141 -0.100 -16.790 1.00 0.00 O ATOM 0 H GLU A 19 -8.237 1.959 -10.396 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.737 0.962 -12.368 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.499 -0.514 -13.151 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.657 0.801 -13.198 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.925 1.868 -14.896 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.379 0.212 -15.070 1.00 0.00 H new ATOM 299 N PRO A 20 -6.762 3.243 -13.494 1.00 0.00 N ATOM 300 CA PRO A 20 -5.718 2.360 -14.020 1.00 0.00 C ATOM 301 C PRO A 20 -4.720 1.936 -12.946 1.00 0.00 C ATOM 302 O PRO A 20 -3.764 1.212 -13.226 1.00 0.00 O ATOM 303 CB PRO A 20 -5.014 3.213 -15.089 1.00 0.00 C ATOM 304 CG PRO A 20 -5.854 4.439 -15.251 1.00 0.00 C ATOM 305 CD PRO A 20 -6.582 4.623 -13.952 1.00 0.00 C ATOM 0 HA PRO A 20 -6.139 1.432 -14.408 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.001 3.471 -14.779 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -4.930 2.669 -16.030 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.235 5.308 -15.477 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -6.555 4.324 -16.077 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.003 5.214 -13.242 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.535 5.133 -14.089 1.00 0.00 H new ATOM 313 N LEU A 21 -4.947 2.389 -11.717 1.00 0.00 N ATOM 314 CA LEU A 21 -4.062 2.053 -10.605 1.00 0.00 C ATOM 315 C LEU A 21 -3.770 0.557 -10.577 1.00 0.00 C ATOM 316 O LEU A 21 -4.419 -0.225 -11.270 1.00 0.00 O ATOM 317 CB LEU A 21 -4.683 2.489 -9.277 1.00 0.00 C ATOM 318 CG LEU A 21 -5.223 3.920 -9.252 1.00 0.00 C ATOM 319 CD1 LEU A 21 -6.144 4.121 -8.058 1.00 0.00 C ATOM 320 CD2 LEU A 21 -4.079 4.921 -9.220 1.00 0.00 C ATOM 0 H LEU A 21 -5.733 2.988 -11.465 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.123 2.587 -10.748 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.496 1.806 -9.032 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.934 2.386 -8.492 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.799 4.087 -10.162 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.519 5.144 -8.056 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.982 3.428 -8.124 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.591 3.935 -7.137 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.482 5.934 -9.203 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.475 4.755 -8.328 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.458 4.793 -10.107 1.00 0.00 H new ATOM 332 N GLU A 22 -2.788 0.165 -9.771 1.00 0.00 N ATOM 333 CA GLU A 22 -2.411 -1.238 -9.656 1.00 0.00 C ATOM 334 C GLU A 22 -2.015 -1.583 -8.224 1.00 0.00 C ATOM 335 O GLU A 22 -1.336 -0.807 -7.552 1.00 0.00 O ATOM 336 CB GLU A 22 -1.255 -1.556 -10.607 1.00 0.00 C ATOM 337 CG GLU A 22 -0.840 -3.018 -10.592 1.00 0.00 C ATOM 338 CD GLU A 22 -1.492 -3.819 -11.701 1.00 0.00 C ATOM 339 OE1 GLU A 22 -1.471 -3.352 -12.860 1.00 0.00 O ATOM 340 OE2 GLU A 22 -2.022 -4.912 -11.412 1.00 0.00 O ATOM 0 H GLU A 22 -2.240 0.799 -9.189 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.276 -1.843 -9.929 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.543 -1.279 -11.621 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.396 -0.940 -10.340 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.244 -3.086 -10.689 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.102 -3.457 -9.629 1.00 0.00 H new ATOM 347 N CYS A 23 -2.441 -2.756 -7.767 1.00 0.00 N ATOM 348 CA CYS A 23 -2.129 -3.210 -6.418 1.00 0.00 C ATOM 349 C CYS A 23 -0.739 -3.836 -6.367 1.00 0.00 C ATOM 350 O CYS A 23 -0.595 -5.057 -6.429 1.00 0.00 O ATOM 351 CB CYS A 23 -3.177 -4.221 -5.946 1.00 0.00 C ATOM 352 SG CYS A 23 -2.746 -5.078 -4.398 1.00 0.00 S ATOM 0 H CYS A 23 -3.004 -3.409 -8.312 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.143 -2.346 -5.754 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.127 -3.705 -5.810 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.327 -4.964 -6.729 1.00 0.00 H new ATOM 357 N LYS A 24 0.284 -2.993 -6.261 1.00 0.00 N ATOM 358 CA LYS A 24 1.663 -3.468 -6.211 1.00 0.00 C ATOM 359 C LYS A 24 2.540 -2.539 -5.380 1.00 0.00 C ATOM 360 O LYS A 24 2.045 -1.629 -4.713 1.00 0.00 O ATOM 361 CB LYS A 24 2.232 -3.582 -7.626 1.00 0.00 C ATOM 362 CG LYS A 24 1.591 -2.628 -8.619 1.00 0.00 C ATOM 363 CD LYS A 24 2.589 -1.601 -9.129 1.00 0.00 C ATOM 364 CE LYS A 24 3.495 -2.189 -10.200 1.00 0.00 C ATOM 365 NZ LYS A 24 2.809 -2.282 -11.518 1.00 0.00 N ATOM 0 H LYS A 24 0.184 -1.979 -6.208 1.00 0.00 H new ATOM 0 HA LYS A 24 1.660 -4.450 -5.738 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.305 -3.392 -7.593 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.100 -4.604 -7.980 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.187 -3.193 -9.459 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.752 -2.118 -8.145 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.054 -0.742 -9.535 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.194 -1.236 -8.299 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.388 -1.572 -10.298 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.825 -3.181 -9.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.519 -2.322 -12.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.224 -3.141 -11.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.204 -1.447 -11.654 1.00 0.00 H new ATOM 379 N LYS A 25 3.847 -2.774 -5.430 1.00 0.00 N ATOM 380 CA LYS A 25 4.800 -1.959 -4.688 1.00 0.00 C ATOM 381 C LYS A 25 4.746 -0.510 -5.147 1.00 0.00 C ATOM 382 O LYS A 25 4.906 -0.214 -6.331 1.00 0.00 O ATOM 383 CB LYS A 25 6.218 -2.506 -4.859 1.00 0.00 C ATOM 384 CG LYS A 25 7.282 -1.641 -4.205 1.00 0.00 C ATOM 385 CD LYS A 25 8.294 -2.482 -3.446 1.00 0.00 C ATOM 386 CE LYS A 25 8.997 -3.468 -4.364 1.00 0.00 C ATOM 387 NZ LYS A 25 9.517 -4.647 -3.619 1.00 0.00 N ATOM 0 H LYS A 25 4.270 -3.523 -5.978 1.00 0.00 H new ATOM 0 HA LYS A 25 4.528 -2.000 -3.633 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.266 -3.509 -4.436 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.438 -2.598 -5.923 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.794 -1.054 -4.967 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.809 -0.935 -3.522 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.031 -1.831 -2.977 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.791 -3.024 -2.645 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.304 -3.803 -5.136 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.821 -2.967 -4.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.076 -5.244 -4.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.119 -4.324 -2.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.720 -5.198 -3.240 1.00 0.00 H new ATOM 401 N VAL A 26 4.522 0.388 -4.199 1.00 0.00 N ATOM 402 CA VAL A 26 4.450 1.810 -4.495 1.00 0.00 C ATOM 403 C VAL A 26 5.829 2.445 -4.393 1.00 0.00 C ATOM 404 O VAL A 26 6.094 3.487 -4.991 1.00 0.00 O ATOM 405 CB VAL A 26 3.485 2.527 -3.535 1.00 0.00 C ATOM 406 CG1 VAL A 26 3.683 4.031 -3.600 1.00 0.00 C ATOM 407 CG2 VAL A 26 2.047 2.153 -3.853 1.00 0.00 C ATOM 0 H VAL A 26 4.387 0.155 -3.215 1.00 0.00 H new ATOM 0 HA VAL A 26 4.076 1.917 -5.513 1.00 0.00 H new ATOM 0 HB VAL A 26 3.704 2.204 -2.517 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.991 4.519 -2.914 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.707 4.276 -3.318 1.00 0.00 H new ATOM 0 HG13 VAL A 26 3.493 4.379 -4.615 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.376 2.668 -3.165 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.813 2.446 -4.876 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.919 1.076 -3.746 1.00 0.00 H new ATOM 417 N ASN A 27 6.705 1.801 -3.630 1.00 0.00 N ATOM 418 CA ASN A 27 8.063 2.285 -3.442 1.00 0.00 C ATOM 419 C ASN A 27 9.052 1.125 -3.421 1.00 0.00 C ATOM 420 O ASN A 27 9.144 0.354 -4.376 1.00 0.00 O ATOM 421 CB ASN A 27 8.164 3.072 -2.140 1.00 0.00 C ATOM 422 CG ASN A 27 6.889 3.013 -1.323 1.00 0.00 C ATOM 423 OD1 ASN A 27 6.413 1.935 -0.970 1.00 0.00 O ATOM 424 ND2 ASN A 27 6.330 4.177 -1.012 1.00 0.00 N ATOM 0 H ASN A 27 6.495 0.937 -3.130 1.00 0.00 H new ATOM 0 HA ASN A 27 8.311 2.939 -4.278 1.00 0.00 H new ATOM 0 HB2 ASN A 27 8.990 2.680 -1.546 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.399 4.112 -2.366 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.473 4.200 -0.460 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.758 5.048 -1.325 1.00 0.00 H new ATOM 431 N TRP A 28 9.785 1.005 -2.320 1.00 0.00 N ATOM 432 CA TRP A 28 10.764 -0.061 -2.163 1.00 0.00 C ATOM 433 C TRP A 28 10.443 -0.912 -0.939 1.00 0.00 C ATOM 434 O TRP A 28 10.981 -2.005 -0.770 1.00 0.00 O ATOM 435 CB TRP A 28 12.171 0.522 -2.035 1.00 0.00 C ATOM 436 CG TRP A 28 12.553 0.841 -0.621 1.00 0.00 C ATOM 437 CD1 TRP A 28 11.713 1.204 0.391 1.00 0.00 C ATOM 438 CD2 TRP A 28 13.871 0.826 -0.063 1.00 0.00 C ATOM 439 NE1 TRP A 28 12.427 1.417 1.544 1.00 0.00 N ATOM 440 CE2 TRP A 28 13.755 1.192 1.292 1.00 0.00 C ATOM 441 CE3 TRP A 28 15.139 0.540 -0.577 1.00 0.00 C ATOM 442 CZ2 TRP A 28 14.858 1.278 2.137 1.00 0.00 C ATOM 443 CZ3 TRP A 28 16.233 0.626 0.263 1.00 0.00 C ATOM 444 CH2 TRP A 28 16.087 0.992 1.607 1.00 0.00 C ATOM 0 H TRP A 28 9.718 1.636 -1.521 1.00 0.00 H new ATOM 0 HA TRP A 28 10.721 -0.694 -3.050 1.00 0.00 H new ATOM 0 HB2 TRP A 28 12.889 -0.186 -2.447 1.00 0.00 H new ATOM 0 HB3 TRP A 28 12.237 1.429 -2.636 1.00 0.00 H new ATOM 0 HD1 TRP A 28 10.642 1.309 0.298 1.00 0.00 H new ATOM 0 HE1 TRP A 28 12.033 1.697 2.442 1.00 0.00 H new ATOM 0 HE3 TRP A 28 15.262 0.257 -1.612 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 14.748 1.560 3.174 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 17.217 0.407 -0.124 1.00 0.00 H new ATOM 0 HH2 TRP A 28 16.962 1.050 2.238 1.00 0.00 H new ATOM 455 N TRP A 29 9.562 -0.398 -0.087 1.00 0.00 N ATOM 456 CA TRP A 29 9.167 -1.106 1.125 1.00 0.00 C ATOM 457 C TRP A 29 7.659 -1.018 1.341 1.00 0.00 C ATOM 458 O TRP A 29 7.060 -1.891 1.970 1.00 0.00 O ATOM 459 CB TRP A 29 9.901 -0.531 2.337 1.00 0.00 C ATOM 460 CG TRP A 29 9.097 0.484 3.092 1.00 0.00 C ATOM 461 CD1 TRP A 29 8.041 0.238 3.921 1.00 0.00 C ATOM 462 CD2 TRP A 29 9.283 1.903 3.087 1.00 0.00 C ATOM 463 NE1 TRP A 29 7.560 1.420 4.433 1.00 0.00 N ATOM 464 CE2 TRP A 29 8.305 2.456 3.936 1.00 0.00 C ATOM 465 CE3 TRP A 29 10.182 2.761 2.447 1.00 0.00 C ATOM 466 CZ2 TRP A 29 8.203 3.826 4.161 1.00 0.00 C ATOM 467 CZ3 TRP A 29 10.079 4.121 2.672 1.00 0.00 C ATOM 468 CH2 TRP A 29 9.096 4.642 3.522 1.00 0.00 C ATOM 0 H TRP A 29 9.108 0.507 -0.214 1.00 0.00 H new ATOM 0 HA TRP A 29 9.438 -2.155 1.007 1.00 0.00 H new ATOM 0 HB2 TRP A 29 10.169 -1.345 3.010 1.00 0.00 H new ATOM 0 HB3 TRP A 29 10.832 -0.072 2.005 1.00 0.00 H new ATOM 0 HD1 TRP A 29 7.642 -0.741 4.142 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.775 1.511 5.078 1.00 0.00 H new ATOM 0 HE3 TRP A 29 10.943 2.369 1.789 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.446 4.230 4.817 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 10.769 4.793 2.184 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.042 5.710 3.676 1.00 0.00 H new ATOM 479 N ASP A 30 7.052 0.042 0.817 1.00 0.00 N ATOM 480 CA ASP A 30 5.615 0.244 0.953 1.00 0.00 C ATOM 481 C ASP A 30 4.879 -0.206 -0.304 1.00 0.00 C ATOM 482 O ASP A 30 5.246 0.167 -1.417 1.00 0.00 O ATOM 483 CB ASP A 30 5.307 1.715 1.235 1.00 0.00 C ATOM 484 CG ASP A 30 4.239 1.890 2.298 1.00 0.00 C ATOM 485 OD1 ASP A 30 4.578 1.812 3.497 1.00 0.00 O ATOM 486 OD2 ASP A 30 3.065 2.106 1.929 1.00 0.00 O ATOM 0 H ASP A 30 7.533 0.774 0.294 1.00 0.00 H new ATOM 0 HA ASP A 30 5.270 -0.360 1.792 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.219 2.219 1.554 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.981 2.198 0.314 1.00 0.00 H new ATOM 491 N HIS A 31 3.839 -1.010 -0.116 1.00 0.00 N ATOM 492 CA HIS A 31 3.049 -1.511 -1.230 1.00 0.00 C ATOM 493 C HIS A 31 1.656 -0.889 -1.229 1.00 0.00 C ATOM 494 O HIS A 31 0.907 -1.024 -0.262 1.00 0.00 O ATOM 495 CB HIS A 31 2.941 -3.032 -1.148 1.00 0.00 C ATOM 496 CG HIS A 31 4.033 -3.751 -1.877 1.00 0.00 C ATOM 497 ND1 HIS A 31 3.997 -4.538 -2.979 1.00 0.00 N flip ATOM 498 CD2 HIS A 31 5.355 -3.706 -1.484 1.00 0.00 C flip ATOM 499 CE1 HIS A 31 5.284 -4.947 -3.229 1.00 0.00 C flip ATOM 500 NE2 HIS A 31 6.084 -4.432 -2.314 1.00 0.00 N flip ATOM 0 H HIS A 31 3.524 -1.328 0.800 1.00 0.00 H new ATOM 0 HA HIS A 31 3.548 -1.235 -2.159 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.956 -3.333 -0.100 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.979 -3.342 -1.555 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.735 -3.163 -0.631 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.592 -5.587 -4.043 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.093 -4.571 -2.257 1.00 0.00 H new ATOM 509 N LYS A 32 1.312 -0.208 -2.319 1.00 0.00 N ATOM 510 CA LYS A 32 0.012 0.430 -2.440 1.00 0.00 C ATOM 511 C LYS A 32 -0.461 0.417 -3.885 1.00 0.00 C ATOM 512 O LYS A 32 -0.141 -0.492 -4.652 1.00 0.00 O ATOM 513 CB LYS A 32 0.073 1.872 -1.928 1.00 0.00 C ATOM 514 CG LYS A 32 1.313 2.177 -1.105 1.00 0.00 C ATOM 515 CD LYS A 32 1.174 3.495 -0.360 1.00 0.00 C ATOM 516 CE LYS A 32 2.473 3.891 0.321 1.00 0.00 C ATOM 517 NZ LYS A 32 2.749 5.348 0.186 1.00 0.00 N ATOM 0 H LYS A 32 1.919 -0.086 -3.130 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.698 -0.132 -1.833 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.037 2.552 -2.779 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.812 2.071 -1.323 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.486 1.371 -0.392 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.185 2.217 -1.758 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.874 4.278 -1.057 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.383 3.411 0.385 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.424 3.627 1.377 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.297 3.324 -0.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.644 5.578 0.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.821 5.596 -0.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.975 5.890 0.621 1.00 0.00 H new ATOM 531 N CYS A 33 -1.230 1.432 -4.242 1.00 0.00 N ATOM 532 CA CYS A 33 -1.766 1.560 -5.583 1.00 0.00 C ATOM 533 C CYS A 33 -0.973 2.587 -6.386 1.00 0.00 C ATOM 534 O CYS A 33 -0.859 3.746 -5.988 1.00 0.00 O ATOM 535 CB CYS A 33 -3.228 1.974 -5.497 1.00 0.00 C ATOM 536 SG CYS A 33 -4.362 0.616 -5.066 1.00 0.00 S ATOM 0 H CYS A 33 -1.499 2.187 -3.611 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.686 0.600 -6.093 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.327 2.765 -4.754 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.532 2.396 -6.455 1.00 0.00 H new ATOM 541 N ILE A 34 -0.423 2.155 -7.516 1.00 0.00 N ATOM 542 CA ILE A 34 0.362 3.040 -8.366 1.00 0.00 C ATOM 543 C ILE A 34 -0.301 3.235 -9.726 1.00 0.00 C ATOM 544 O ILE A 34 -1.362 2.675 -9.999 1.00 0.00 O ATOM 545 CB ILE A 34 1.785 2.493 -8.578 1.00 0.00 C ATOM 546 CG1 ILE A 34 1.804 0.974 -8.402 1.00 0.00 C ATOM 547 CG2 ILE A 34 2.757 3.156 -7.612 1.00 0.00 C ATOM 548 CD1 ILE A 34 1.656 0.530 -6.962 1.00 0.00 C ATOM 0 H ILE A 34 -0.507 1.199 -7.863 1.00 0.00 H new ATOM 0 HA ILE A 34 0.418 4.000 -7.853 1.00 0.00 H new ATOM 0 HB ILE A 34 2.099 2.725 -9.596 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.999 0.538 -8.993 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.740 0.582 -8.800 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.759 2.759 -7.774 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.762 4.233 -7.782 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.447 2.952 -6.587 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.678 -0.559 -6.913 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.476 0.937 -6.370 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.707 0.892 -6.565 1.00 0.00 H new