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+ 168:sc= -0.996! (180deg=-1.44!) 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+ -174:sc= -0.262! (180deg=-0.628!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN :FLIP amide:sc= -6.14! C(o=-10!,f=-6.1!) USER MOD Single : A 31 HIS :FLIP no HD1:sc= -21! C(o=-28!,f=-21!) USER MOD Single : A 32 LYS NZ :NH3+ 175:sc= -0.0123 (180deg=-0.0779) USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -12.241 -2.733 -4.768 1.00 0.00 N ATOM 33 CA CYS A 3 -11.082 -2.144 -5.429 1.00 0.00 C ATOM 34 C CYS A 3 -10.158 -1.467 -4.424 1.00 0.00 C ATOM 35 O CYS A 3 -10.207 -1.740 -3.225 1.00 0.00 O ATOM 36 CB CYS A 3 -11.527 -1.109 -6.462 1.00 0.00 C ATOM 37 SG CYS A 3 -11.695 0.570 -5.779 1.00 0.00 S ATOM 0 HA CYS A 3 -10.542 -2.953 -5.921 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.806 -1.090 -7.280 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -12.482 -1.418 -6.886 1.00 0.00 H new ATOM 42 N VAL A 4 -9.327 -0.564 -4.936 1.00 0.00 N ATOM 43 CA VAL A 4 -8.390 0.189 -4.114 1.00 0.00 C ATOM 44 C VAL A 4 -8.077 1.526 -4.768 1.00 0.00 C ATOM 45 O VAL A 4 -7.698 1.584 -5.937 1.00 0.00 O ATOM 46 CB VAL A 4 -7.074 -0.572 -3.886 1.00 0.00 C ATOM 47 CG1 VAL A 4 -6.212 0.146 -2.858 1.00 0.00 C ATOM 48 CG2 VAL A 4 -7.350 -2.002 -3.452 1.00 0.00 C ATOM 0 H VAL A 4 -9.285 -0.335 -5.929 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.868 0.341 -3.147 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.528 -0.602 -4.829 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.285 -0.408 -2.710 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.982 1.150 -3.214 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.751 0.211 -1.913 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.406 -2.524 -3.296 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.920 -1.997 -2.523 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.923 -2.513 -4.226 1.00 0.00 H new ATOM 58 N LYS A 5 -8.245 2.597 -4.013 1.00 0.00 N ATOM 59 CA LYS A 5 -7.992 3.932 -4.522 1.00 0.00 C ATOM 60 C LYS A 5 -6.508 4.275 -4.459 1.00 0.00 C ATOM 61 O LYS A 5 -5.790 3.804 -3.577 1.00 0.00 O ATOM 62 CB LYS A 5 -8.796 4.956 -3.728 1.00 0.00 C ATOM 63 CG LYS A 5 -9.748 5.777 -4.581 1.00 0.00 C ATOM 64 CD LYS A 5 -10.675 6.626 -3.726 1.00 0.00 C ATOM 65 CE LYS A 5 -12.052 6.757 -4.355 1.00 0.00 C ATOM 66 NZ LYS A 5 -12.307 5.689 -5.362 1.00 0.00 N ATOM 0 H LYS A 5 -8.557 2.567 -3.042 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.303 3.959 -5.566 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.367 4.438 -2.957 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.107 5.629 -3.217 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.176 6.421 -5.248 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -10.340 5.112 -5.210 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -10.768 6.180 -2.736 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -10.241 7.616 -3.590 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -12.813 6.710 -3.576 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -12.142 7.734 -4.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -13.315 5.687 -5.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -11.735 5.869 -6.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -12.050 4.765 -4.961 1.00 0.00 H new ATOM 80 N LYS A 6 -6.055 5.100 -5.396 1.00 0.00 N ATOM 81 CA LYS A 6 -4.657 5.507 -5.442 1.00 0.00 C ATOM 82 C LYS A 6 -4.234 6.128 -4.116 1.00 0.00 C ATOM 83 O LYS A 6 -5.008 6.840 -3.477 1.00 0.00 O ATOM 84 CB LYS A 6 -4.428 6.501 -6.582 1.00 0.00 C ATOM 85 CG LYS A 6 -2.961 6.743 -6.893 1.00 0.00 C ATOM 86 CD LYS A 6 -2.480 8.066 -6.321 1.00 0.00 C ATOM 87 CE LYS A 6 -2.034 9.017 -7.421 1.00 0.00 C ATOM 88 NZ LYS A 6 -1.276 10.179 -6.877 1.00 0.00 N ATOM 0 H LYS A 6 -6.636 5.500 -6.133 1.00 0.00 H new ATOM 0 HA LYS A 6 -4.050 4.620 -5.620 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.925 6.132 -7.479 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.898 7.450 -6.325 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.362 5.929 -6.483 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.811 6.737 -7.973 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.281 8.527 -5.742 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.652 7.888 -5.634 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.411 8.479 -8.135 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.907 9.376 -7.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.990 10.803 -7.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.879 10.707 -6.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.429 9.838 -6.378 1.00 0.00 H new ATOM 102 N ASP A 7 -3.001 5.851 -3.706 1.00 0.00 N ATOM 103 CA ASP A 7 -2.477 6.378 -2.452 1.00 0.00 C ATOM 104 C ASP A 7 -2.723 5.396 -1.315 1.00 0.00 C ATOM 105 O ASP A 7 -2.118 5.500 -0.247 1.00 0.00 O ATOM 106 CB ASP A 7 -3.124 7.726 -2.129 1.00 0.00 C ATOM 107 CG ASP A 7 -2.620 8.311 -0.824 1.00 0.00 C ATOM 108 OD1 ASP A 7 -1.576 8.996 -0.845 1.00 0.00 O ATOM 109 OD2 ASP A 7 -3.268 8.082 0.219 1.00 0.00 O ATOM 0 H ASP A 7 -2.346 5.265 -4.224 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.402 6.521 -2.563 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.923 8.426 -2.940 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.206 7.603 -2.075 1.00 0.00 H new ATOM 114 N GLU A 8 -3.610 4.436 -1.554 1.00 0.00 N ATOM 115 CA GLU A 8 -3.930 3.427 -0.555 1.00 0.00 C ATOM 116 C GLU A 8 -2.999 2.229 -0.697 1.00 0.00 C ATOM 117 O GLU A 8 -2.589 1.880 -1.803 1.00 0.00 O ATOM 118 CB GLU A 8 -5.387 2.980 -0.696 1.00 0.00 C ATOM 119 CG GLU A 8 -6.391 4.093 -0.436 1.00 0.00 C ATOM 120 CD GLU A 8 -7.827 3.613 -0.513 1.00 0.00 C ATOM 121 OE1 GLU A 8 -8.223 2.786 0.335 1.00 0.00 O ATOM 122 OE2 GLU A 8 -8.555 4.064 -1.422 1.00 0.00 O ATOM 0 H GLU A 8 -4.120 4.337 -2.432 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.793 3.864 0.434 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.543 2.588 -1.701 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.576 2.161 -0.002 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.207 4.520 0.550 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.239 4.891 -1.163 1.00 0.00 H new ATOM 129 N LEU A 9 -2.657 1.612 0.426 1.00 0.00 N ATOM 130 CA LEU A 9 -1.766 0.465 0.425 1.00 0.00 C ATOM 131 C LEU A 9 -2.327 -0.678 -0.415 1.00 0.00 C ATOM 132 O LEU A 9 -3.371 -0.543 -1.054 1.00 0.00 O ATOM 133 CB LEU A 9 -1.530 0.004 1.859 1.00 0.00 C ATOM 134 CG LEU A 9 -0.652 0.932 2.699 1.00 0.00 C ATOM 135 CD1 LEU A 9 0.758 0.374 2.812 1.00 0.00 C ATOM 136 CD2 LEU A 9 -0.627 2.333 2.103 1.00 0.00 C ATOM 0 H LEU A 9 -2.986 1.889 1.351 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.819 0.765 -0.023 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.495 -0.104 2.354 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.071 -0.984 1.836 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.079 0.994 3.700 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.369 1.048 3.413 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.724 -0.607 3.287 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.193 0.280 1.817 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.003 2.978 2.716 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.227 2.290 1.090 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.640 2.735 2.076 1.00 0.00 H new ATOM 148 N CYS A 10 -1.617 -1.801 -0.411 1.00 0.00 N ATOM 149 CA CYS A 10 -2.022 -2.974 -1.173 1.00 0.00 C ATOM 150 C CYS A 10 -0.874 -3.970 -1.261 1.00 0.00 C ATOM 151 O CYS A 10 0.243 -3.680 -0.832 1.00 0.00 O ATOM 152 CB CYS A 10 -2.462 -2.572 -2.580 1.00 0.00 C ATOM 153 SG CYS A 10 -3.823 -3.575 -3.255 1.00 0.00 S ATOM 0 H CYS A 10 -0.752 -1.923 0.116 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.862 -3.442 -0.659 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.769 -1.526 -2.567 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.606 -2.645 -3.250 1.00 0.00 H new ATOM 158 N ILE A 11 -1.147 -5.143 -1.820 1.00 0.00 N ATOM 159 CA ILE A 11 -0.126 -6.166 -1.957 1.00 0.00 C ATOM 160 C ILE A 11 -0.211 -6.858 -3.313 1.00 0.00 C ATOM 161 O ILE A 11 -1.265 -7.363 -3.700 1.00 0.00 O ATOM 162 CB ILE A 11 -0.245 -7.222 -0.847 1.00 0.00 C ATOM 163 CG1 ILE A 11 -0.879 -6.610 0.404 1.00 0.00 C ATOM 164 CG2 ILE A 11 1.120 -7.811 -0.524 1.00 0.00 C ATOM 165 CD1 ILE A 11 0.113 -5.908 1.304 1.00 0.00 C ATOM 0 H ILE A 11 -2.063 -5.405 -2.183 1.00 0.00 H new ATOM 0 HA ILE A 11 0.838 -5.663 -1.873 1.00 0.00 H new ATOM 0 HB ILE A 11 -0.889 -8.027 -1.201 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.648 -5.899 0.101 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.377 -7.397 0.970 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.017 -8.557 0.264 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.534 -8.280 -1.416 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.788 -7.018 -0.188 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.407 -5.499 2.170 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.869 -6.619 1.637 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.594 -5.099 0.754 1.00 0.00 H new ATOM 177 N PRO A 12 0.907 -6.891 -4.053 1.00 0.00 N ATOM 178 CA PRO A 12 0.968 -7.525 -5.375 1.00 0.00 C ATOM 179 C PRO A 12 0.751 -9.031 -5.299 1.00 0.00 C ATOM 180 O PRO A 12 1.191 -9.779 -6.172 1.00 0.00 O ATOM 181 CB PRO A 12 2.388 -7.215 -5.869 1.00 0.00 C ATOM 182 CG PRO A 12 2.890 -6.125 -4.981 1.00 0.00 C ATOM 183 CD PRO A 12 2.199 -6.315 -3.662 1.00 0.00 C ATOM 0 HA PRO A 12 0.187 -7.151 -6.038 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.026 -8.097 -5.807 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.380 -6.899 -6.912 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.972 -6.183 -4.866 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.666 -5.145 -5.401 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.757 -6.982 -3.005 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.077 -5.372 -3.129 1.00 0.00 H new ATOM 191 N TYR A 13 0.069 -9.469 -4.247 1.00 0.00 N ATOM 192 CA TYR A 13 -0.211 -10.885 -4.048 1.00 0.00 C ATOM 193 C TYR A 13 -1.263 -11.077 -2.962 1.00 0.00 C ATOM 194 O TYR A 13 -1.415 -12.169 -2.415 1.00 0.00 O ATOM 195 CB TYR A 13 1.069 -11.632 -3.669 1.00 0.00 C ATOM 196 CG TYR A 13 2.018 -11.843 -4.827 1.00 0.00 C ATOM 197 CD1 TYR A 13 1.594 -12.469 -5.992 1.00 0.00 C ATOM 198 CD2 TYR A 13 3.338 -11.417 -4.753 1.00 0.00 C ATOM 199 CE1 TYR A 13 2.460 -12.664 -7.052 1.00 0.00 C ATOM 200 CE2 TYR A 13 4.210 -11.608 -5.808 1.00 0.00 C ATOM 201 CZ TYR A 13 3.766 -12.231 -6.954 1.00 0.00 C ATOM 202 OH TYR A 13 4.631 -12.422 -8.007 1.00 0.00 O ATOM 0 H TYR A 13 -0.301 -8.861 -3.517 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.596 -11.291 -4.984 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.584 -11.076 -2.886 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.802 -12.602 -3.249 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.572 -12.809 -6.071 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.689 -10.928 -3.856 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.116 -13.153 -7.952 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.233 -11.271 -5.735 1.00 0.00 H new ATOM 0 HH TYR A 13 5.512 -12.059 -7.777 1.00 0.00 H new ATOM 212 N TYR A 14 -1.984 -10.004 -2.652 1.00 0.00 N ATOM 213 CA TYR A 14 -3.018 -10.053 -1.625 1.00 0.00 C ATOM 214 C TYR A 14 -4.322 -9.438 -2.123 1.00 0.00 C ATOM 215 O TYR A 14 -5.403 -9.978 -1.891 1.00 0.00 O ATOM 216 CB TYR A 14 -2.549 -9.324 -0.365 1.00 0.00 C ATOM 217 CG TYR A 14 -2.031 -10.247 0.715 1.00 0.00 C ATOM 218 CD1 TYR A 14 -2.865 -11.183 1.313 1.00 0.00 C ATOM 219 CD2 TYR A 14 -0.709 -10.183 1.135 1.00 0.00 C ATOM 220 CE1 TYR A 14 -2.397 -12.027 2.301 1.00 0.00 C ATOM 221 CE2 TYR A 14 -0.232 -11.025 2.122 1.00 0.00 C ATOM 222 CZ TYR A 14 -1.081 -11.945 2.701 1.00 0.00 C ATOM 223 OH TYR A 14 -0.611 -12.784 3.685 1.00 0.00 O ATOM 0 H TYR A 14 -1.872 -9.093 -3.096 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.203 -11.101 -1.388 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.763 -8.619 -0.635 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.377 -8.740 0.035 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.896 -11.252 1.000 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.042 -9.463 0.683 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.059 -12.748 2.758 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.799 -10.963 2.438 1.00 0.00 H new ATOM 0 HH TYR A 14 0.337 -12.598 3.848 1.00 0.00 H new ATOM 233 N LEU A 15 -4.215 -8.300 -2.803 1.00 0.00 N ATOM 234 CA LEU A 15 -5.390 -7.612 -3.324 1.00 0.00 C ATOM 235 C LEU A 15 -5.083 -6.916 -4.645 1.00 0.00 C ATOM 236 O LEU A 15 -4.057 -7.174 -5.272 1.00 0.00 O ATOM 237 CB LEU A 15 -5.895 -6.591 -2.304 1.00 0.00 C ATOM 238 CG LEU A 15 -5.225 -6.668 -0.931 1.00 0.00 C ATOM 239 CD1 LEU A 15 -3.737 -6.376 -1.046 1.00 0.00 C ATOM 240 CD2 LEU A 15 -5.887 -5.702 0.036 1.00 0.00 C ATOM 0 H LEU A 15 -3.329 -7.837 -3.005 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.164 -8.358 -3.504 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.746 -5.590 -2.709 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.969 -6.727 -2.176 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.345 -7.680 -0.544 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.277 -6.435 -0.059 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.273 -7.108 -1.707 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.593 -5.375 -1.454 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.399 -5.769 1.008 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.797 -4.685 -0.346 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.941 -5.958 0.141 1.00 0.00 H new ATOM 252 N ASP A 16 -5.983 -6.029 -5.058 1.00 0.00 N ATOM 253 CA ASP A 16 -5.817 -5.289 -6.303 1.00 0.00 C ATOM 254 C ASP A 16 -6.484 -3.920 -6.209 1.00 0.00 C ATOM 255 O ASP A 16 -7.405 -3.721 -5.417 1.00 0.00 O ATOM 256 CB ASP A 16 -6.411 -6.078 -7.472 1.00 0.00 C ATOM 257 CG ASP A 16 -7.769 -6.667 -7.140 1.00 0.00 C ATOM 258 OD1 ASP A 16 -8.007 -6.980 -5.955 1.00 0.00 O ATOM 259 OD2 ASP A 16 -8.595 -6.813 -8.065 1.00 0.00 O ATOM 0 H ASP A 16 -6.837 -5.805 -4.547 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.750 -5.146 -6.475 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -6.504 -5.424 -8.339 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.728 -6.881 -7.750 1.00 0.00 H new ATOM 264 N CYS A 17 -6.012 -2.978 -7.020 1.00 0.00 N ATOM 265 CA CYS A 17 -6.561 -1.632 -7.025 1.00 0.00 C ATOM 266 C CYS A 17 -7.711 -1.520 -8.020 1.00 0.00 C ATOM 267 O CYS A 17 -7.864 -2.361 -8.905 1.00 0.00 O ATOM 268 CB CYS A 17 -5.466 -0.628 -7.372 1.00 0.00 C ATOM 269 SG CYS A 17 -4.062 -0.634 -6.214 1.00 0.00 S ATOM 0 H CYS A 17 -5.250 -3.125 -7.682 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.948 -1.411 -6.030 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.097 -0.841 -8.375 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.899 0.372 -7.397 1.00 0.00 H new ATOM 274 N CYS A 18 -8.524 -0.480 -7.865 1.00 0.00 N ATOM 275 CA CYS A 18 -9.663 -0.266 -8.748 1.00 0.00 C ATOM 276 C CYS A 18 -9.225 -0.276 -10.208 1.00 0.00 C ATOM 277 O CYS A 18 -9.258 -1.313 -10.871 1.00 0.00 O ATOM 278 CB CYS A 18 -10.351 1.059 -8.424 1.00 0.00 C ATOM 279 SG CYS A 18 -10.195 1.583 -6.689 1.00 0.00 S ATOM 0 H CYS A 18 -8.415 0.226 -7.137 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.369 -1.081 -8.589 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.935 1.837 -9.064 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.409 0.975 -8.672 1.00 0.00 H new ATOM 284 N GLU A 19 -8.816 0.887 -10.701 1.00 0.00 N ATOM 285 CA GLU A 19 -8.370 1.019 -12.082 1.00 0.00 C ATOM 286 C GLU A 19 -8.270 2.488 -12.479 1.00 0.00 C ATOM 287 O GLU A 19 -9.042 3.323 -12.009 1.00 0.00 O ATOM 288 CB GLU A 19 -9.332 0.289 -13.020 1.00 0.00 C ATOM 289 CG GLU A 19 -8.658 -0.758 -13.891 1.00 0.00 C ATOM 290 CD GLU A 19 -9.609 -1.388 -14.890 1.00 0.00 C ATOM 291 OE1 GLU A 19 -9.887 -0.752 -15.928 1.00 0.00 O ATOM 292 OE2 GLU A 19 -10.075 -2.518 -14.633 1.00 0.00 O ATOM 0 H GLU A 19 -8.784 1.753 -10.164 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.381 0.569 -12.166 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -10.110 -0.191 -12.427 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.825 1.020 -13.661 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.827 -0.299 -14.426 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.237 -1.537 -13.256 1.00 0.00 H new ATOM 299 N PRO A 20 -7.309 2.819 -13.353 1.00 0.00 N ATOM 300 CA PRO A 20 -6.383 1.849 -13.925 1.00 0.00 C ATOM 301 C PRO A 20 -5.139 1.657 -13.063 1.00 0.00 C ATOM 302 O PRO A 20 -4.159 1.051 -13.494 1.00 0.00 O ATOM 303 CB PRO A 20 -6.020 2.492 -15.259 1.00 0.00 C ATOM 304 CG PRO A 20 -6.087 3.964 -15.005 1.00 0.00 C ATOM 305 CD PRO A 20 -7.051 4.177 -13.859 1.00 0.00 C ATOM 0 HA PRO A 20 -6.817 0.853 -14.010 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.024 2.192 -15.585 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.715 2.194 -16.044 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.101 4.357 -14.756 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -6.425 4.493 -15.896 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.619 4.815 -13.088 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.969 4.659 -14.194 1.00 0.00 H new ATOM 313 N LEU A 21 -5.188 2.183 -11.844 1.00 0.00 N ATOM 314 CA LEU A 21 -4.068 2.076 -10.916 1.00 0.00 C ATOM 315 C LEU A 21 -3.522 0.652 -10.874 1.00 0.00 C ATOM 316 O LEU A 21 -4.105 -0.264 -11.452 1.00 0.00 O ATOM 317 CB LEU A 21 -4.501 2.516 -9.517 1.00 0.00 C ATOM 318 CG LEU A 21 -5.134 3.907 -9.449 1.00 0.00 C ATOM 319 CD1 LEU A 21 -5.823 4.117 -8.111 1.00 0.00 C ATOM 320 CD2 LEU A 21 -4.084 4.982 -9.685 1.00 0.00 C ATOM 0 H LEU A 21 -5.993 2.689 -11.475 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.272 2.733 -11.267 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.213 1.789 -9.127 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.632 2.495 -8.860 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.885 3.981 -10.235 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.267 5.112 -8.083 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.604 3.368 -7.982 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.093 4.022 -7.307 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.552 5.965 -9.633 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.309 4.908 -8.922 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.637 4.844 -10.670 1.00 0.00 H new ATOM 332 N GLU A 22 -2.394 0.477 -10.191 1.00 0.00 N ATOM 333 CA GLU A 22 -1.765 -0.834 -10.079 1.00 0.00 C ATOM 334 C GLU A 22 -1.480 -1.185 -8.621 1.00 0.00 C ATOM 335 O GLU A 22 -0.545 -0.660 -8.018 1.00 0.00 O ATOM 336 CB GLU A 22 -0.467 -0.865 -10.885 1.00 0.00 C ATOM 337 CG GLU A 22 -0.046 -2.263 -11.307 1.00 0.00 C ATOM 338 CD GLU A 22 0.038 -2.415 -12.812 1.00 0.00 C ATOM 339 OE1 GLU A 22 -0.313 -1.451 -13.527 1.00 0.00 O ATOM 340 OE2 GLU A 22 0.454 -3.496 -13.278 1.00 0.00 O ATOM 0 H GLU A 22 -1.898 1.226 -9.708 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.456 -1.575 -10.480 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.587 -0.247 -11.775 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.330 -0.418 -10.291 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.924 -2.495 -10.867 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.757 -2.988 -10.911 1.00 0.00 H new ATOM 347 N CYS A 23 -2.292 -2.077 -8.063 1.00 0.00 N ATOM 348 CA CYS A 23 -2.129 -2.502 -6.679 1.00 0.00 C ATOM 349 C CYS A 23 -0.846 -3.307 -6.502 1.00 0.00 C ATOM 350 O CYS A 23 -0.867 -4.538 -6.517 1.00 0.00 O ATOM 351 CB CYS A 23 -3.334 -3.336 -6.242 1.00 0.00 C ATOM 352 SG CYS A 23 -2.991 -4.484 -4.869 1.00 0.00 S ATOM 0 H CYS A 23 -3.071 -2.520 -8.550 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.062 -1.611 -6.054 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.139 -2.663 -5.946 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.695 -3.908 -7.097 1.00 0.00 H new ATOM 357 N LYS A 24 0.272 -2.606 -6.335 1.00 0.00 N ATOM 358 CA LYS A 24 1.561 -3.261 -6.158 1.00 0.00 C ATOM 359 C LYS A 24 2.497 -2.415 -5.301 1.00 0.00 C ATOM 360 O LYS A 24 2.074 -1.446 -4.670 1.00 0.00 O ATOM 361 CB LYS A 24 2.205 -3.536 -7.518 1.00 0.00 C ATOM 362 CG LYS A 24 3.392 -2.639 -7.822 1.00 0.00 C ATOM 363 CD LYS A 24 3.020 -1.168 -7.731 1.00 0.00 C ATOM 364 CE LYS A 24 4.053 -0.289 -8.419 1.00 0.00 C ATOM 365 NZ LYS A 24 5.330 -1.017 -8.656 1.00 0.00 N ATOM 0 H LYS A 24 0.310 -1.587 -6.319 1.00 0.00 H new ATOM 0 HA LYS A 24 1.389 -4.206 -5.644 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.528 -4.576 -7.554 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.455 -3.408 -8.298 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.200 -2.854 -7.123 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.768 -2.859 -8.821 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.043 -1.010 -8.188 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.933 -0.878 -6.684 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.654 0.064 -9.370 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.245 0.592 -7.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.041 -0.358 -9.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.672 -1.419 -7.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.171 -1.783 -9.341 1.00 0.00 H new ATOM 379 N LYS A 25 3.772 -2.792 -5.283 1.00 0.00 N ATOM 380 CA LYS A 25 4.777 -2.075 -4.505 1.00 0.00 C ATOM 381 C LYS A 25 5.011 -0.676 -5.057 1.00 0.00 C ATOM 382 O LYS A 25 5.228 -0.494 -6.254 1.00 0.00 O ATOM 383 CB LYS A 25 6.093 -2.855 -4.497 1.00 0.00 C ATOM 384 CG LYS A 25 7.084 -2.367 -3.452 1.00 0.00 C ATOM 385 CD LYS A 25 8.230 -3.348 -3.267 1.00 0.00 C ATOM 386 CE LYS A 25 8.599 -4.030 -4.575 1.00 0.00 C ATOM 387 NZ LYS A 25 9.596 -5.117 -4.373 1.00 0.00 N ATOM 0 H LYS A 25 4.135 -3.593 -5.800 1.00 0.00 H new ATOM 0 HA LYS A 25 4.404 -1.981 -3.485 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.880 -3.909 -4.319 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.553 -2.785 -5.483 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.480 -1.396 -3.750 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.570 -2.223 -2.501 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.099 -2.823 -2.872 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.950 -4.101 -2.530 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.701 -4.442 -5.035 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.002 -3.292 -5.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.821 -5.556 -5.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.463 -4.720 -3.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.202 -5.835 -3.732 1.00 0.00 H new ATOM 401 N VAL A 26 4.975 0.309 -4.167 1.00 0.00 N ATOM 402 CA VAL A 26 5.195 1.695 -4.546 1.00 0.00 C ATOM 403 C VAL A 26 6.678 2.028 -4.470 1.00 0.00 C ATOM 404 O VAL A 26 7.157 2.955 -5.121 1.00 0.00 O ATOM 405 CB VAL A 26 4.421 2.657 -3.627 1.00 0.00 C ATOM 406 CG1 VAL A 26 3.853 3.820 -4.423 1.00 0.00 C ATOM 407 CG2 VAL A 26 3.317 1.919 -2.885 1.00 0.00 C ATOM 0 H VAL A 26 4.794 0.170 -3.173 1.00 0.00 H new ATOM 0 HA VAL A 26 4.835 1.818 -5.567 1.00 0.00 H new ATOM 0 HB VAL A 26 5.116 3.059 -2.890 1.00 0.00 H new ATOM 0 HG11 VAL A 26 3.310 4.488 -3.754 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.667 4.367 -4.899 1.00 0.00 H new ATOM 0 HG13 VAL A 26 3.174 3.441 -5.187 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.782 2.617 -2.241 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.623 1.484 -3.604 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.754 1.126 -2.277 1.00 0.00 H new ATOM 417 N ASN A 27 7.394 1.256 -3.662 1.00 0.00 N ATOM 418 CA ASN A 27 8.823 1.446 -3.479 1.00 0.00 C ATOM 419 C ASN A 27 9.524 0.109 -3.270 1.00 0.00 C ATOM 420 O ASN A 27 9.706 -0.663 -4.211 1.00 0.00 O ATOM 421 CB ASN A 27 9.076 2.357 -2.286 1.00 0.00 C ATOM 422 CG ASN A 27 7.830 3.104 -1.850 1.00 0.00 C ATOM 423 OD1 ASN A 27 6.827 2.366 -1.391 1.00 0.00 O flip ATOM 424 ND2 ASN A 27 7.772 4.331 -1.924 1.00 0.00 N flip ATOM 0 H ASN A 27 7.002 0.486 -3.120 1.00 0.00 H new ATOM 0 HA ASN A 27 9.227 1.910 -4.379 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.450 1.763 -1.452 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.856 3.075 -2.540 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.568 4.858 -2.283 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.928 4.821 -1.626 1.00 0.00 H new ATOM 431 N TRP A 28 9.909 -0.159 -2.027 1.00 0.00 N ATOM 432 CA TRP A 28 10.582 -1.402 -1.683 1.00 0.00 C ATOM 433 C TRP A 28 9.985 -1.996 -0.411 1.00 0.00 C ATOM 434 O TRP A 28 10.206 -3.165 -0.094 1.00 0.00 O ATOM 435 CB TRP A 28 12.080 -1.164 -1.490 1.00 0.00 C ATOM 436 CG TRP A 28 12.463 -0.962 -0.057 1.00 0.00 C ATOM 437 CD1 TRP A 28 11.801 -0.206 0.864 1.00 0.00 C ATOM 438 CD2 TRP A 28 13.592 -1.525 0.620 1.00 0.00 C ATOM 439 NE1 TRP A 28 12.448 -0.262 2.075 1.00 0.00 N ATOM 440 CE2 TRP A 28 13.551 -1.066 1.951 1.00 0.00 C ATOM 441 CE3 TRP A 28 14.634 -2.372 0.232 1.00 0.00 C ATOM 442 CZ2 TRP A 28 14.511 -1.426 2.893 1.00 0.00 C ATOM 443 CZ3 TRP A 28 15.586 -2.730 1.169 1.00 0.00 C ATOM 444 CH2 TRP A 28 15.518 -2.258 2.485 1.00 0.00 C ATOM 0 H TRP A 28 9.765 0.472 -1.239 1.00 0.00 H new ATOM 0 HA TRP A 28 10.439 -2.106 -2.503 1.00 0.00 H new ATOM 0 HB2 TRP A 28 12.631 -2.015 -1.891 1.00 0.00 H new ATOM 0 HB3 TRP A 28 12.380 -0.289 -2.067 1.00 0.00 H new ATOM 0 HD1 TRP A 28 10.899 0.355 0.670 1.00 0.00 H new ATOM 0 HE1 TRP A 28 12.155 0.217 2.927 1.00 0.00 H new ATOM 0 HE3 TRP A 28 14.695 -2.740 -0.781 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 14.463 -1.062 3.909 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 16.395 -3.385 0.881 1.00 0.00 H new ATOM 0 HH2 TRP A 28 16.276 -2.557 3.193 1.00 0.00 H new ATOM 455 N TRP A 29 9.229 -1.176 0.310 1.00 0.00 N ATOM 456 CA TRP A 29 8.595 -1.607 1.550 1.00 0.00 C ATOM 457 C TRP A 29 7.140 -1.151 1.604 1.00 0.00 C ATOM 458 O TRP A 29 6.280 -1.849 2.142 1.00 0.00 O ATOM 459 CB TRP A 29 9.357 -1.047 2.754 1.00 0.00 C ATOM 460 CG TRP A 29 8.812 0.261 3.241 1.00 0.00 C ATOM 461 CD1 TRP A 29 7.943 0.453 4.276 1.00 0.00 C ATOM 462 CD2 TRP A 29 9.098 1.562 2.712 1.00 0.00 C ATOM 463 NE1 TRP A 29 7.671 1.792 4.422 1.00 0.00 N ATOM 464 CE2 TRP A 29 8.369 2.493 3.474 1.00 0.00 C ATOM 465 CE3 TRP A 29 9.902 2.030 1.667 1.00 0.00 C ATOM 466 CZ2 TRP A 29 8.418 3.862 3.225 1.00 0.00 C ATOM 467 CZ3 TRP A 29 9.950 3.389 1.421 1.00 0.00 C ATOM 468 CH2 TRP A 29 9.213 4.291 2.197 1.00 0.00 C ATOM 0 H TRP A 29 9.040 -0.206 0.056 1.00 0.00 H new ATOM 0 HA TRP A 29 8.619 -2.696 1.583 1.00 0.00 H new ATOM 0 HB2 TRP A 29 9.323 -1.773 3.567 1.00 0.00 H new ATOM 0 HB3 TRP A 29 10.405 -0.919 2.485 1.00 0.00 H new ATOM 0 HD1 TRP A 29 7.529 -0.333 4.891 1.00 0.00 H new ATOM 0 HE1 TRP A 29 7.050 2.198 5.122 1.00 0.00 H new ATOM 0 HE3 TRP A 29 10.475 1.342 1.063 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.849 4.560 3.821 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 10.567 3.761 0.616 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.273 5.347 1.980 1.00 0.00 H new ATOM 479 N ASP A 30 6.875 0.027 1.049 1.00 0.00 N ATOM 480 CA ASP A 30 5.526 0.581 1.037 1.00 0.00 C ATOM 481 C ASP A 30 4.766 0.158 -0.215 1.00 0.00 C ATOM 482 O ASP A 30 5.024 0.661 -1.308 1.00 0.00 O ATOM 483 CB ASP A 30 5.580 2.108 1.115 1.00 0.00 C ATOM 484 CG ASP A 30 4.242 2.748 0.800 1.00 0.00 C ATOM 485 OD1 ASP A 30 3.309 2.607 1.618 1.00 0.00 O ATOM 486 OD2 ASP A 30 4.128 3.389 -0.265 1.00 0.00 O ATOM 0 H ASP A 30 7.577 0.617 0.602 1.00 0.00 H new ATOM 0 HA ASP A 30 4.998 0.192 1.908 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.897 2.408 2.114 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.331 2.479 0.417 1.00 0.00 H new ATOM 491 N HIS A 31 3.822 -0.760 -0.045 1.00 0.00 N ATOM 492 CA HIS A 31 3.017 -1.243 -1.156 1.00 0.00 C ATOM 493 C HIS A 31 1.667 -0.536 -1.179 1.00 0.00 C ATOM 494 O HIS A 31 0.948 -0.523 -0.179 1.00 0.00 O ATOM 495 CB HIS A 31 2.817 -2.753 -1.036 1.00 0.00 C ATOM 496 CG HIS A 31 3.947 -3.554 -1.604 1.00 0.00 C ATOM 497 ND1 HIS A 31 4.009 -4.347 -2.700 1.00 0.00 N flip ATOM 498 CD2 HIS A 31 5.200 -3.597 -1.030 1.00 0.00 C flip ATOM 499 CE1 HIS A 31 5.286 -4.849 -2.766 1.00 0.00 C flip ATOM 500 NE2 HIS A 31 5.984 -4.382 -1.749 1.00 0.00 N flip ATOM 0 H HIS A 31 3.596 -1.185 0.855 1.00 0.00 H new ATOM 0 HA HIS A 31 3.539 -1.026 -2.088 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.691 -3.012 0.015 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.894 -3.030 -1.545 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.495 -3.072 -0.134 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.658 -5.518 -3.528 1.00 0.00 H new ATOM 0 HE2 HIS A 31 6.963 -4.591 -1.551 1.00 0.00 H new ATOM 509 N LYS A 32 1.326 0.060 -2.318 1.00 0.00 N ATOM 510 CA LYS A 32 0.068 0.772 -2.458 1.00 0.00 C ATOM 511 C LYS A 32 -0.473 0.651 -3.876 1.00 0.00 C ATOM 512 O LYS A 32 -0.206 -0.321 -4.584 1.00 0.00 O ATOM 513 CB LYS A 32 0.258 2.247 -2.106 1.00 0.00 C ATOM 514 CG LYS A 32 0.031 2.554 -0.636 1.00 0.00 C ATOM 515 CD LYS A 32 0.509 3.951 -0.285 1.00 0.00 C ATOM 516 CE LYS A 32 1.885 4.232 -0.870 1.00 0.00 C ATOM 517 NZ LYS A 32 1.896 5.472 -1.694 1.00 0.00 N ATOM 0 H LYS A 32 1.907 0.062 -3.156 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.652 0.324 -1.773 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.268 2.550 -2.380 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.428 2.846 -2.704 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.030 2.461 -0.402 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.558 1.822 -0.024 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.204 4.686 -0.660 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.543 4.064 0.799 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.610 4.327 -0.062 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.199 3.387 -1.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.868 5.674 -2.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.287 5.341 -2.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.541 6.268 -1.127 1.00 0.00 H new ATOM 531 N CYS A 33 -1.237 1.656 -4.275 1.00 0.00 N ATOM 532 CA CYS A 33 -1.835 1.703 -5.595 1.00 0.00 C ATOM 533 C CYS A 33 -1.038 2.626 -6.511 1.00 0.00 C ATOM 534 O CYS A 33 -0.593 3.694 -6.091 1.00 0.00 O ATOM 535 CB CYS A 33 -3.274 2.196 -5.481 1.00 0.00 C ATOM 536 SG CYS A 33 -4.464 0.917 -4.971 1.00 0.00 S ATOM 0 H CYS A 33 -1.459 2.462 -3.690 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.826 0.701 -6.025 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.309 3.016 -4.763 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.584 2.602 -6.444 1.00 0.00 H new ATOM 541 N ILE A 34 -0.856 2.210 -7.759 1.00 0.00 N ATOM 542 CA ILE A 34 -0.105 3.005 -8.719 1.00 0.00 C ATOM 543 C ILE A 34 -0.831 3.091 -10.057 1.00 0.00 C ATOM 544 O ILE A 34 -2.035 3.347 -10.108 1.00 0.00 O ATOM 545 CB ILE A 34 1.297 2.417 -8.945 1.00 0.00 C ATOM 546 CG1 ILE A 34 1.342 0.960 -8.481 1.00 0.00 C ATOM 547 CG2 ILE A 34 2.343 3.247 -8.214 1.00 0.00 C ATOM 548 CD1 ILE A 34 1.212 0.799 -6.982 1.00 0.00 C ATOM 0 H ILE A 34 -1.217 1.330 -8.127 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.013 4.007 -8.300 1.00 0.00 H new ATOM 0 HB ILE A 34 1.521 2.445 -10.011 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.539 0.407 -8.969 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.281 0.512 -8.806 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.331 2.818 -8.383 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.322 4.270 -8.589 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.126 3.247 -7.146 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.252 -0.259 -6.725 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.029 1.324 -6.487 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.261 1.217 -6.652 1.00 0.00 H new