USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 364 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 44 SER OG : rot 1:sc= 1.41 USER MOD Set 1.2: A 47 THR OG1 : rot -27:sc= 0.757 USER MOD Set 2.1: A 33 ASN : amide:sc= -0.438 K(o=-0.096,f=-8.6!) USER MOD Set 2.2: A 36 ASN : amide:sc= 0.341 K(o=-0.096,f=-0.8) USER MOD Set 3.1: A 26 SER OG : rot -37:sc= 0.0899 USER MOD Set 3.2: A 51 SER OG : rot 180:sc= -0.0729 USER MOD Single : A 5 SER OG : rot 1:sc= 0.864 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= -3.18! USER MOD Single : A 13 LYS NZ :NH3+ 153:sc= -0.0777 (180deg=-0.402) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -3.38! C(o=-3.4!,f=-3!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 5:sc= 1.15 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -147:sc=-0.000216 (180deg=-0.217) USER MOD Single : A 39 ASN : amide:sc= -0.447 K(o=-0.45,f=-2!) USER MOD Single : A 45 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -10.3! C(o=-10!,f=-13!) USER MOD Single : A 55 LYS NZ :NH3+ -161:sc= -0.412 (180deg=-1.06) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 3.936 8.627 0.400 1.00 0.00 N ATOM 59 CA SER A 5 4.098 8.329 -1.050 1.00 0.00 C ATOM 60 C SER A 5 4.812 6.987 -1.231 1.00 0.00 C ATOM 61 O SER A 5 6.025 6.912 -1.227 1.00 0.00 O ATOM 62 CB SER A 5 4.925 9.433 -1.707 1.00 0.00 C ATOM 63 OG SER A 5 5.347 10.357 -0.712 1.00 0.00 O ATOM 0 HA SER A 5 3.114 8.279 -1.516 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.790 9.004 -2.212 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.333 9.944 -2.467 1.00 0.00 H new ATOM 0 HG SER A 5 5.022 10.064 0.165 1.00 0.00 H new ATOM 69 N VAL A 6 4.068 5.929 -1.399 1.00 0.00 N ATOM 70 CA VAL A 6 4.701 4.593 -1.592 1.00 0.00 C ATOM 71 C VAL A 6 4.925 4.368 -3.093 1.00 0.00 C ATOM 72 O VAL A 6 4.838 5.289 -3.882 1.00 0.00 O ATOM 73 CB VAL A 6 3.781 3.509 -1.010 1.00 0.00 C ATOM 74 CG1 VAL A 6 2.691 3.133 -2.019 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.604 2.265 -0.659 1.00 0.00 C ATOM 0 H VAL A 6 3.048 5.931 -1.411 1.00 0.00 H new ATOM 0 HA VAL A 6 5.661 4.545 -1.078 1.00 0.00 H new ATOM 0 HB VAL A 6 3.308 3.901 -0.109 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.048 2.364 -1.591 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.095 4.014 -2.255 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.154 2.753 -2.930 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.947 1.499 -0.247 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.087 1.883 -1.558 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.363 2.527 0.078 1.00 0.00 H new ATOM 85 N ASP A 7 5.215 3.162 -3.501 1.00 0.00 N ATOM 86 CA ASP A 7 5.443 2.910 -4.952 1.00 0.00 C ATOM 87 C ASP A 7 4.761 1.604 -5.375 1.00 0.00 C ATOM 88 O ASP A 7 5.131 0.530 -4.942 1.00 0.00 O ATOM 89 CB ASP A 7 6.945 2.807 -5.222 1.00 0.00 C ATOM 90 CG ASP A 7 7.186 2.597 -6.718 1.00 0.00 C ATOM 91 OD1 ASP A 7 7.040 3.552 -7.462 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.516 1.484 -7.095 1.00 0.00 O ATOM 0 H ASP A 7 5.303 2.345 -2.896 1.00 0.00 H new ATOM 0 HA ASP A 7 5.021 3.735 -5.525 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.448 3.714 -4.887 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.370 1.979 -4.655 1.00 0.00 H new ATOM 97 N CYS A 8 3.777 1.689 -6.230 1.00 0.00 N ATOM 98 CA CYS A 8 3.081 0.457 -6.696 1.00 0.00 C ATOM 99 C CYS A 8 2.925 0.512 -8.220 1.00 0.00 C ATOM 100 O CYS A 8 1.866 0.253 -8.755 1.00 0.00 O ATOM 101 CB CYS A 8 1.694 0.361 -6.048 1.00 0.00 C ATOM 102 SG CYS A 8 1.809 0.758 -4.286 1.00 0.00 S ATOM 0 H CYS A 8 3.425 2.561 -6.626 1.00 0.00 H new ATOM 0 HA CYS A 8 3.669 -0.416 -6.413 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.005 1.047 -6.540 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.291 -0.643 -6.178 1.00 0.00 H new ATOM 107 N SER A 9 3.974 0.855 -8.924 1.00 0.00 N ATOM 108 CA SER A 9 3.880 0.930 -10.412 1.00 0.00 C ATOM 109 C SER A 9 4.043 -0.467 -11.016 1.00 0.00 C ATOM 110 O SER A 9 4.118 -0.634 -12.217 1.00 0.00 O ATOM 111 CB SER A 9 4.975 1.853 -10.949 1.00 0.00 C ATOM 112 OG SER A 9 4.378 3.023 -11.492 1.00 0.00 O ATOM 0 H SER A 9 4.888 1.085 -8.534 1.00 0.00 H new ATOM 0 HA SER A 9 2.903 1.327 -10.689 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.666 2.121 -10.149 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.557 1.339 -11.714 1.00 0.00 H new ATOM 0 HG SER A 9 5.077 3.618 -11.836 1.00 0.00 H new ATOM 118 N GLU A 10 4.081 -1.469 -10.188 1.00 0.00 N ATOM 119 CA GLU A 10 4.218 -2.864 -10.696 1.00 0.00 C ATOM 120 C GLU A 10 2.977 -3.660 -10.288 1.00 0.00 C ATOM 121 O GLU A 10 2.780 -4.787 -10.695 1.00 0.00 O ATOM 122 CB GLU A 10 5.463 -3.512 -10.084 1.00 0.00 C ATOM 123 CG GLU A 10 5.417 -3.376 -8.560 1.00 0.00 C ATOM 124 CD GLU A 10 5.959 -2.004 -8.152 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.818 -1.496 -8.852 1.00 0.00 O ATOM 126 OE2 GLU A 10 5.506 -1.487 -7.144 1.00 0.00 O ATOM 0 H GLU A 10 4.023 -1.384 -9.173 1.00 0.00 H new ATOM 0 HA GLU A 10 4.315 -2.855 -11.782 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.512 -4.564 -10.364 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.362 -3.036 -10.475 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.393 -3.495 -8.205 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.009 -4.165 -8.096 1.00 0.00 H new ATOM 133 N TYR A 11 2.143 -3.071 -9.477 1.00 0.00 N ATOM 134 CA TYR A 11 0.914 -3.748 -9.013 1.00 0.00 C ATOM 135 C TYR A 11 -0.151 -3.665 -10.115 1.00 0.00 C ATOM 136 O TYR A 11 0.013 -2.937 -11.074 1.00 0.00 O ATOM 137 CB TYR A 11 0.470 -3.026 -7.737 1.00 0.00 C ATOM 138 CG TYR A 11 1.334 -3.517 -6.598 1.00 0.00 C ATOM 139 CD1 TYR A 11 2.563 -2.896 -6.342 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.921 -4.600 -5.809 1.00 0.00 C ATOM 141 CE1 TYR A 11 3.377 -3.352 -5.298 1.00 0.00 C ATOM 142 CE2 TYR A 11 1.740 -5.057 -4.765 1.00 0.00 C ATOM 143 CZ TYR A 11 2.966 -4.433 -4.511 1.00 0.00 C ATOM 144 OH TYR A 11 3.769 -4.885 -3.485 1.00 0.00 O ATOM 0 H TYR A 11 2.271 -2.127 -9.112 1.00 0.00 H new ATOM 0 HA TYR A 11 1.077 -4.804 -8.799 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.571 -1.947 -7.855 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.581 -3.227 -7.532 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.883 -2.064 -6.951 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.026 -5.082 -6.004 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.323 -2.869 -5.100 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.423 -5.891 -4.157 1.00 0.00 H new ATOM 0 HH TYR A 11 3.334 -5.641 -3.038 1.00 0.00 H new ATOM 154 N PRO A 12 -1.195 -4.437 -9.962 1.00 0.00 N ATOM 155 CA PRO A 12 -1.394 -5.316 -8.799 1.00 0.00 C ATOM 156 C PRO A 12 -0.687 -6.660 -8.996 1.00 0.00 C ATOM 157 O PRO A 12 -0.185 -6.964 -10.059 1.00 0.00 O ATOM 158 CB PRO A 12 -2.915 -5.491 -8.752 1.00 0.00 C ATOM 159 CG PRO A 12 -3.440 -5.186 -10.182 1.00 0.00 C ATOM 160 CD PRO A 12 -2.285 -4.513 -10.949 1.00 0.00 C ATOM 0 HA PRO A 12 -0.983 -4.906 -7.876 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.179 -6.504 -8.450 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.361 -4.814 -8.023 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.753 -6.103 -10.682 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.310 -4.531 -10.142 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.993 -5.097 -11.822 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.568 -3.523 -11.308 1.00 0.00 H new ATOM 168 N LYS A 13 -0.640 -7.457 -7.964 1.00 0.00 N ATOM 169 CA LYS A 13 0.040 -8.780 -8.064 1.00 0.00 C ATOM 170 C LYS A 13 -0.841 -9.849 -7.409 1.00 0.00 C ATOM 171 O LYS A 13 -1.513 -9.581 -6.433 1.00 0.00 O ATOM 172 CB LYS A 13 1.394 -8.728 -7.336 1.00 0.00 C ATOM 173 CG LYS A 13 1.781 -7.278 -7.027 1.00 0.00 C ATOM 174 CD LYS A 13 3.302 -7.168 -6.910 1.00 0.00 C ATOM 175 CE LYS A 13 3.939 -7.426 -8.277 1.00 0.00 C ATOM 176 NZ LYS A 13 4.714 -8.698 -8.233 1.00 0.00 N ATOM 0 H LYS A 13 -1.045 -7.248 -7.052 1.00 0.00 H new ATOM 0 HA LYS A 13 0.204 -9.023 -9.114 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.338 -9.301 -6.410 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.163 -9.193 -7.953 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.418 -6.618 -7.815 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.310 -6.955 -6.098 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.579 -6.177 -6.549 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.674 -7.888 -6.182 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.167 -7.485 -9.044 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.594 -6.598 -8.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.757 -9.112 -9.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.679 -8.505 -7.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.248 -9.366 -7.586 1.00 0.00 H new ATOM 190 N PRO A 14 -0.806 -11.037 -7.963 1.00 0.00 N ATOM 191 CA PRO A 14 -1.591 -12.178 -7.449 1.00 0.00 C ATOM 192 C PRO A 14 -0.904 -12.795 -6.229 1.00 0.00 C ATOM 193 O PRO A 14 -1.233 -13.882 -5.798 1.00 0.00 O ATOM 194 CB PRO A 14 -1.603 -13.159 -8.622 1.00 0.00 C ATOM 195 CG PRO A 14 -0.383 -12.801 -9.505 1.00 0.00 C ATOM 196 CD PRO A 14 0.001 -11.351 -9.164 1.00 0.00 C ATOM 0 HA PRO A 14 -2.592 -11.898 -7.122 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.538 -14.188 -8.268 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.530 -13.075 -9.189 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.449 -13.478 -9.308 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.629 -12.897 -10.562 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.068 -11.258 -8.963 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.228 -10.674 -9.987 1.00 0.00 H new ATOM 204 N ALA A 15 0.047 -12.104 -5.671 1.00 0.00 N ATOM 205 CA ALA A 15 0.766 -12.633 -4.479 1.00 0.00 C ATOM 206 C ALA A 15 1.341 -11.462 -3.679 1.00 0.00 C ATOM 207 O ALA A 15 1.987 -10.586 -4.222 1.00 0.00 O ATOM 208 CB ALA A 15 1.906 -13.544 -4.935 1.00 0.00 C ATOM 0 H ALA A 15 0.361 -11.188 -5.991 1.00 0.00 H new ATOM 0 HA ALA A 15 0.075 -13.201 -3.856 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.433 -13.932 -4.063 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.499 -14.374 -5.512 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.600 -12.976 -5.555 1.00 0.00 H new ATOM 214 N CYS A 16 1.110 -11.434 -2.395 1.00 0.00 N ATOM 215 CA CYS A 16 1.640 -10.313 -1.568 1.00 0.00 C ATOM 216 C CYS A 16 2.858 -10.785 -0.773 1.00 0.00 C ATOM 217 O CYS A 16 2.806 -11.774 -0.070 1.00 0.00 O ATOM 218 CB CYS A 16 0.553 -9.839 -0.601 1.00 0.00 C ATOM 219 SG CYS A 16 -0.814 -9.127 -1.547 1.00 0.00 S ATOM 0 H CYS A 16 0.578 -12.138 -1.883 1.00 0.00 H new ATOM 0 HA CYS A 16 1.935 -9.492 -2.221 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.197 -10.674 0.003 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.960 -9.098 0.087 1.00 0.00 H new ATOM 224 N THR A 17 3.953 -10.079 -0.871 1.00 0.00 N ATOM 225 CA THR A 17 5.165 -10.488 -0.110 1.00 0.00 C ATOM 226 C THR A 17 4.772 -10.720 1.350 1.00 0.00 C ATOM 227 O THR A 17 3.644 -10.485 1.738 1.00 0.00 O ATOM 228 CB THR A 17 6.221 -9.381 -0.188 1.00 0.00 C ATOM 229 OG1 THR A 17 5.605 -8.124 0.048 1.00 0.00 O ATOM 230 CG2 THR A 17 6.863 -9.385 -1.577 1.00 0.00 C ATOM 0 H THR A 17 4.059 -9.241 -1.443 1.00 0.00 H new ATOM 0 HA THR A 17 5.578 -11.403 -0.534 1.00 0.00 H new ATOM 0 HB THR A 17 6.989 -9.556 0.566 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.280 -7.415 0.000 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.614 -8.597 -1.633 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.335 -10.351 -1.757 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.097 -9.210 -2.332 1.00 0.00 H new ATOM 238 N LEU A 18 5.679 -11.183 2.163 1.00 0.00 N ATOM 239 CA LEU A 18 5.324 -11.426 3.588 1.00 0.00 C ATOM 240 C LEU A 18 5.790 -10.252 4.450 1.00 0.00 C ATOM 241 O LEU A 18 5.327 -10.068 5.558 1.00 0.00 O ATOM 242 CB LEU A 18 5.984 -12.719 4.075 1.00 0.00 C ATOM 243 CG LEU A 18 7.480 -12.686 3.760 1.00 0.00 C ATOM 244 CD1 LEU A 18 8.277 -12.861 5.055 1.00 0.00 C ATOM 245 CD2 LEU A 18 7.822 -13.823 2.795 1.00 0.00 C ATOM 0 H LEU A 18 6.642 -11.402 1.906 1.00 0.00 H new ATOM 0 HA LEU A 18 4.242 -11.522 3.672 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.831 -12.835 5.148 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.520 -13.579 3.593 1.00 0.00 H new ATOM 0 HG LEU A 18 7.735 -11.730 3.302 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.344 -12.838 4.832 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.033 -12.053 5.745 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.023 -13.817 5.512 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.888 -13.801 2.570 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.568 -14.779 3.254 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.254 -13.701 1.873 1.00 0.00 H new ATOM 257 N GLU A 19 6.693 -9.446 3.954 1.00 0.00 N ATOM 258 CA GLU A 19 7.162 -8.283 4.760 1.00 0.00 C ATOM 259 C GLU A 19 5.937 -7.588 5.356 1.00 0.00 C ATOM 260 O GLU A 19 4.984 -7.298 4.661 1.00 0.00 O ATOM 261 CB GLU A 19 7.925 -7.308 3.862 1.00 0.00 C ATOM 262 CG GLU A 19 9.244 -7.947 3.423 1.00 0.00 C ATOM 263 CD GLU A 19 9.349 -7.906 1.898 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.660 -6.849 1.373 1.00 0.00 O ATOM 265 OE2 GLU A 19 9.118 -8.933 1.281 1.00 0.00 O ATOM 0 H GLU A 19 7.122 -9.542 3.034 1.00 0.00 H new ATOM 0 HA GLU A 19 7.827 -8.619 5.556 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.323 -7.053 2.989 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.119 -6.379 4.398 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.084 -7.416 3.870 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.295 -8.978 3.774 1.00 0.00 H new ATOM 272 N TYR A 20 5.932 -7.340 6.637 1.00 0.00 N ATOM 273 CA TYR A 20 4.737 -6.694 7.245 1.00 0.00 C ATOM 274 C TYR A 20 4.905 -5.176 7.309 1.00 0.00 C ATOM 275 O TYR A 20 5.238 -4.617 8.335 1.00 0.00 O ATOM 276 CB TYR A 20 4.505 -7.240 8.655 1.00 0.00 C ATOM 277 CG TYR A 20 3.149 -6.784 9.149 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.040 -6.818 8.291 1.00 0.00 C ATOM 279 CD2 TYR A 20 3.002 -6.326 10.463 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.786 -6.393 8.747 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.748 -5.901 10.920 1.00 0.00 C ATOM 282 CZ TYR A 20 0.641 -5.935 10.063 1.00 0.00 C ATOM 283 OH TYR A 20 -0.595 -5.516 10.514 1.00 0.00 O ATOM 0 H TYR A 20 6.693 -7.554 7.281 1.00 0.00 H new ATOM 0 HA TYR A 20 3.876 -6.923 6.617 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.556 -8.329 8.649 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.287 -6.888 9.327 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.153 -7.172 7.277 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.855 -6.300 11.125 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.067 -6.418 8.086 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.635 -5.547 11.934 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.523 -5.231 11.449 1.00 0.00 H new ATOM 293 N ARG A 21 4.638 -4.505 6.225 1.00 0.00 N ATOM 294 CA ARG A 21 4.735 -3.020 6.212 1.00 0.00 C ATOM 295 C ARG A 21 3.318 -2.467 6.035 1.00 0.00 C ATOM 296 O ARG A 21 2.888 -2.212 4.928 1.00 0.00 O ATOM 297 CB ARG A 21 5.623 -2.575 5.049 1.00 0.00 C ATOM 298 CG ARG A 21 6.751 -3.592 4.859 1.00 0.00 C ATOM 299 CD ARG A 21 7.817 -3.005 3.933 1.00 0.00 C ATOM 300 NE ARG A 21 7.208 -2.691 2.611 1.00 0.00 N ATOM 301 CZ ARG A 21 7.901 -2.051 1.709 1.00 0.00 C ATOM 302 NH1 ARG A 21 8.819 -2.678 1.027 1.00 0.00 N ATOM 303 NH2 ARG A 21 7.673 -0.786 1.488 1.00 0.00 N ATOM 0 H ARG A 21 4.354 -4.925 5.340 1.00 0.00 H new ATOM 0 HA ARG A 21 5.173 -2.650 7.139 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.033 -2.493 4.136 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.038 -1.587 5.250 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.192 -3.846 5.823 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.355 -4.515 4.436 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.240 -2.102 4.374 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.636 -3.713 3.809 1.00 0.00 H new ATOM 0 HE ARG A 21 6.249 -2.976 2.410 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.995 -3.668 1.199 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.361 -2.178 0.322 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.953 -0.297 2.020 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.215 -0.286 0.783 1.00 0.00 H new ATOM 317 N PRO A 22 2.627 -2.325 7.138 1.00 0.00 N ATOM 318 CA PRO A 22 1.228 -1.853 7.154 1.00 0.00 C ATOM 319 C PRO A 22 1.109 -0.404 6.713 1.00 0.00 C ATOM 320 O PRO A 22 1.534 0.488 7.405 1.00 0.00 O ATOM 321 CB PRO A 22 0.800 -2.018 8.620 1.00 0.00 C ATOM 322 CG PRO A 22 2.104 -2.081 9.445 1.00 0.00 C ATOM 323 CD PRO A 22 3.193 -2.583 8.480 1.00 0.00 C ATOM 0 HA PRO A 22 0.601 -2.412 6.460 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.177 -1.183 8.940 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.211 -2.925 8.754 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.360 -1.100 9.846 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.996 -2.754 10.295 1.00 0.00 H new ATOM 0 HD2 PRO A 22 4.133 -2.050 8.626 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.401 -3.643 8.629 1.00 0.00 H new ATOM 331 N LEU A 23 0.521 -0.152 5.571 1.00 0.00 N ATOM 332 CA LEU A 23 0.376 1.258 5.136 1.00 0.00 C ATOM 333 C LEU A 23 -1.074 1.678 5.321 1.00 0.00 C ATOM 334 O LEU A 23 -1.960 1.182 4.652 1.00 0.00 O ATOM 335 CB LEU A 23 0.759 1.385 3.668 1.00 0.00 C ATOM 336 CG LEU A 23 1.940 0.469 3.374 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.971 0.173 1.885 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.238 1.160 3.790 1.00 0.00 C ATOM 0 H LEU A 23 0.143 -0.853 4.934 1.00 0.00 H new ATOM 0 HA LEU A 23 1.029 1.897 5.730 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.088 1.120 3.035 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.019 2.418 3.436 1.00 0.00 H new ATOM 0 HG LEU A 23 1.838 -0.461 3.932 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.813 -0.482 1.662 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.042 -0.317 1.592 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.080 1.105 1.331 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.083 0.504 3.580 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.351 2.089 3.231 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.207 1.381 4.857 1.00 0.00 H new ATOM 350 N CYS A 24 -1.338 2.591 6.212 1.00 0.00 N ATOM 351 CA CYS A 24 -2.745 3.024 6.394 1.00 0.00 C ATOM 352 C CYS A 24 -3.053 4.038 5.310 1.00 0.00 C ATOM 353 O CYS A 24 -2.346 5.011 5.140 1.00 0.00 O ATOM 354 CB CYS A 24 -2.943 3.633 7.783 1.00 0.00 C ATOM 355 SG CYS A 24 -4.100 2.594 8.705 1.00 0.00 S ATOM 0 H CYS A 24 -0.652 3.048 6.812 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.421 2.173 6.317 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.990 3.697 8.308 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.330 4.649 7.700 1.00 0.00 H new ATOM 360 N GLY A 25 -4.078 3.813 4.544 1.00 0.00 N ATOM 361 CA GLY A 25 -4.375 4.765 3.452 1.00 0.00 C ATOM 362 C GLY A 25 -4.766 6.112 4.053 1.00 0.00 C ATOM 363 O GLY A 25 -4.607 6.346 5.232 1.00 0.00 O ATOM 0 H GLY A 25 -4.715 3.020 4.626 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.504 4.880 2.807 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.184 4.382 2.830 1.00 0.00 H new ATOM 367 N SER A 26 -5.313 6.984 3.255 1.00 0.00 N ATOM 368 CA SER A 26 -5.755 8.302 3.783 1.00 0.00 C ATOM 369 C SER A 26 -7.197 8.158 4.273 1.00 0.00 C ATOM 370 O SER A 26 -7.816 9.104 4.717 1.00 0.00 O ATOM 371 CB SER A 26 -5.691 9.350 2.672 1.00 0.00 C ATOM 372 OG SER A 26 -5.752 10.647 3.248 1.00 0.00 O ATOM 0 H SER A 26 -5.473 6.840 2.258 1.00 0.00 H new ATOM 0 HA SER A 26 -5.107 8.619 4.600 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.770 9.236 2.101 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.517 9.209 1.975 1.00 0.00 H new ATOM 0 HG SER A 26 -6.370 10.639 4.008 1.00 0.00 H new ATOM 378 N ASP A 27 -7.725 6.965 4.201 1.00 0.00 N ATOM 379 CA ASP A 27 -9.117 6.722 4.665 1.00 0.00 C ATOM 380 C ASP A 27 -9.067 6.046 6.038 1.00 0.00 C ATOM 381 O ASP A 27 -10.080 5.854 6.678 1.00 0.00 O ATOM 382 CB ASP A 27 -9.852 5.816 3.666 1.00 0.00 C ATOM 383 CG ASP A 27 -8.852 4.912 2.937 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.004 4.339 3.601 1.00 0.00 O ATOM 385 OD2 ASP A 27 -8.952 4.808 1.726 1.00 0.00 O ATOM 0 H ASP A 27 -7.244 6.142 3.837 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.652 7.669 4.737 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.589 5.207 4.190 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.397 6.425 2.944 1.00 0.00 H new ATOM 390 N ASN A 28 -7.884 5.697 6.488 1.00 0.00 N ATOM 391 CA ASN A 28 -7.721 5.046 7.823 1.00 0.00 C ATOM 392 C ASN A 28 -7.853 3.527 7.702 1.00 0.00 C ATOM 393 O ASN A 28 -8.069 2.838 8.680 1.00 0.00 O ATOM 394 CB ASN A 28 -8.764 5.578 8.808 1.00 0.00 C ATOM 395 CG ASN A 28 -8.898 7.094 8.646 1.00 0.00 C ATOM 396 OD1 ASN A 28 -7.916 7.809 8.676 1.00 0.00 O ATOM 397 ND2 ASN A 28 -10.082 7.618 8.474 1.00 0.00 N ATOM 0 H ASN A 28 -7.013 5.839 5.977 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.725 5.284 8.196 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.726 5.097 8.630 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.471 5.336 9.830 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.182 8.627 8.365 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.906 7.018 8.449 1.00 0.00 H new ATOM 404 N LYS A 29 -7.698 2.990 6.524 1.00 0.00 N ATOM 405 CA LYS A 29 -7.787 1.511 6.370 1.00 0.00 C ATOM 406 C LYS A 29 -6.369 0.946 6.338 1.00 0.00 C ATOM 407 O LYS A 29 -5.565 1.298 5.498 1.00 0.00 O ATOM 408 CB LYS A 29 -8.525 1.143 5.079 1.00 0.00 C ATOM 409 CG LYS A 29 -9.553 2.224 4.741 1.00 0.00 C ATOM 410 CD LYS A 29 -9.983 2.081 3.280 1.00 0.00 C ATOM 411 CE LYS A 29 -11.402 2.627 3.111 1.00 0.00 C ATOM 412 NZ LYS A 29 -12.214 1.664 2.314 1.00 0.00 N ATOM 0 H LYS A 29 -7.514 3.508 5.665 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.345 1.090 7.207 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.813 1.037 4.260 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.022 0.180 5.196 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.419 2.134 5.396 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.126 3.212 4.910 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.294 2.623 2.632 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.946 1.034 2.980 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.861 2.785 4.087 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.373 3.595 2.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.179 2.035 2.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.779 1.534 1.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.252 0.750 2.808 1.00 0.00 H new ATOM 426 N THR A 30 -6.047 0.095 7.270 1.00 0.00 N ATOM 427 CA THR A 30 -4.668 -0.472 7.325 1.00 0.00 C ATOM 428 C THR A 30 -4.499 -1.604 6.314 1.00 0.00 C ATOM 429 O THR A 30 -5.260 -2.550 6.284 1.00 0.00 O ATOM 430 CB THR A 30 -4.400 -1.022 8.725 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.455 0.039 9.666 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.014 -1.673 8.760 1.00 0.00 C ATOM 0 H THR A 30 -6.680 -0.235 7.999 1.00 0.00 H new ATOM 0 HA THR A 30 -3.963 0.324 7.085 1.00 0.00 H new ATOM 0 HB THR A 30 -5.154 -1.767 8.977 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.729 0.864 9.213 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.822 -2.066 9.758 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.976 -2.487 8.036 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.257 -0.930 8.510 1.00 0.00 H new ATOM 440 N TYR A 31 -3.479 -1.522 5.507 1.00 0.00 N ATOM 441 CA TYR A 31 -3.216 -2.600 4.517 1.00 0.00 C ATOM 442 C TYR A 31 -2.083 -3.469 5.062 1.00 0.00 C ATOM 443 O TYR A 31 -1.016 -2.972 5.368 1.00 0.00 O ATOM 444 CB TYR A 31 -2.812 -1.974 3.183 1.00 0.00 C ATOM 445 CG TYR A 31 -4.020 -1.309 2.572 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.402 -0.029 2.989 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.764 -1.978 1.593 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.527 0.585 2.424 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.887 -1.365 1.028 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.269 -0.084 1.443 1.00 0.00 C ATOM 451 OH TYR A 31 -7.377 0.521 0.886 1.00 0.00 O ATOM 0 H TYR A 31 -2.813 -0.750 5.491 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.106 -3.208 4.357 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.016 -1.245 3.334 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.421 -2.738 2.511 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.829 0.485 3.747 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.471 -2.967 1.274 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.822 1.573 2.745 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.460 -1.880 0.271 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.777 -0.078 0.221 1.00 0.00 H new ATOM 461 N GLY A 32 -2.328 -4.752 5.214 1.00 0.00 N ATOM 462 CA GLY A 32 -1.296 -5.675 5.775 1.00 0.00 C ATOM 463 C GLY A 32 0.105 -5.203 5.403 1.00 0.00 C ATOM 464 O GLY A 32 0.915 -4.906 6.259 1.00 0.00 O ATOM 0 H GLY A 32 -3.211 -5.200 4.969 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.394 -5.722 6.860 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.458 -6.684 5.396 1.00 0.00 H new ATOM 468 N ASN A 33 0.398 -5.115 4.141 1.00 0.00 N ATOM 469 CA ASN A 33 1.750 -4.641 3.746 1.00 0.00 C ATOM 470 C ASN A 33 1.667 -3.831 2.463 1.00 0.00 C ATOM 471 O ASN A 33 0.613 -3.389 2.054 1.00 0.00 O ATOM 472 CB ASN A 33 2.702 -5.825 3.545 1.00 0.00 C ATOM 473 CG ASN A 33 2.166 -6.762 2.465 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.146 -6.496 1.861 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.823 -7.857 2.192 1.00 0.00 N ATOM 0 H ASN A 33 -0.231 -5.347 3.372 1.00 0.00 H new ATOM 0 HA ASN A 33 2.137 -4.011 4.547 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.690 -5.461 3.262 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.819 -6.369 4.482 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.480 -8.491 1.470 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.679 -8.078 2.700 1.00 0.00 H new ATOM 482 N LYS A 34 2.783 -3.623 1.842 1.00 0.00 N ATOM 483 CA LYS A 34 2.830 -2.835 0.599 1.00 0.00 C ATOM 484 C LYS A 34 1.963 -3.478 -0.489 1.00 0.00 C ATOM 485 O LYS A 34 1.423 -2.799 -1.331 1.00 0.00 O ATOM 486 CB LYS A 34 4.285 -2.795 0.146 1.00 0.00 C ATOM 487 CG LYS A 34 4.653 -4.120 -0.535 1.00 0.00 C ATOM 488 CD LYS A 34 6.082 -4.038 -1.073 1.00 0.00 C ATOM 489 CE LYS A 34 6.065 -3.389 -2.457 1.00 0.00 C ATOM 490 NZ LYS A 34 6.579 -1.993 -2.356 1.00 0.00 N ATOM 0 H LYS A 34 3.687 -3.977 2.155 1.00 0.00 H new ATOM 0 HA LYS A 34 2.444 -1.831 0.775 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.438 -1.966 -0.545 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.937 -2.622 1.002 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.567 -4.942 0.175 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.958 -4.328 -1.349 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.706 -3.457 -0.394 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.518 -5.035 -1.132 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.680 -3.965 -3.149 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.051 -3.387 -2.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.093 -1.393 -3.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.402 -1.626 -1.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.602 -1.985 -2.546 1.00 0.00 H new ATOM 504 N CYS A 35 1.838 -4.777 -0.499 1.00 0.00 N ATOM 505 CA CYS A 35 1.014 -5.422 -1.555 1.00 0.00 C ATOM 506 C CYS A 35 -0.464 -5.139 -1.300 1.00 0.00 C ATOM 507 O CYS A 35 -1.232 -4.945 -2.219 1.00 0.00 O ATOM 508 CB CYS A 35 1.252 -6.930 -1.555 1.00 0.00 C ATOM 509 SG CYS A 35 0.078 -7.720 -2.685 1.00 0.00 S ATOM 0 H CYS A 35 2.267 -5.413 0.173 1.00 0.00 H new ATOM 0 HA CYS A 35 1.299 -5.015 -2.525 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.274 -7.149 -1.863 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.130 -7.329 -0.548 1.00 0.00 H new ATOM 514 N ASN A 36 -0.874 -5.111 -0.063 1.00 0.00 N ATOM 515 CA ASN A 36 -2.305 -4.831 0.230 1.00 0.00 C ATOM 516 C ASN A 36 -2.588 -3.356 -0.062 1.00 0.00 C ATOM 517 O ASN A 36 -3.608 -3.007 -0.624 1.00 0.00 O ATOM 518 CB ASN A 36 -2.599 -5.134 1.700 1.00 0.00 C ATOM 519 CG ASN A 36 -2.761 -6.645 1.889 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.846 -7.120 2.164 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.723 -7.424 1.754 1.00 0.00 N ATOM 0 H ASN A 36 -0.283 -5.269 0.753 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.941 -5.459 -0.393 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.789 -4.763 2.328 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.507 -4.618 2.014 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.822 -8.431 1.879 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.813 -7.025 1.523 1.00 0.00 H new ATOM 528 N PHE A 37 -1.683 -2.489 0.306 1.00 0.00 N ATOM 529 CA PHE A 37 -1.885 -1.036 0.044 1.00 0.00 C ATOM 530 C PHE A 37 -1.835 -0.782 -1.438 1.00 0.00 C ATOM 531 O PHE A 37 -2.510 0.071 -1.979 1.00 0.00 O ATOM 532 CB PHE A 37 -0.751 -0.225 0.656 1.00 0.00 C ATOM 533 CG PHE A 37 -1.102 1.221 0.497 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.261 1.755 1.053 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.277 2.000 -0.299 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.597 3.093 0.805 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.595 3.334 -0.544 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.761 3.884 0.003 1.00 0.00 C ATOM 0 H PHE A 37 -0.810 -2.726 0.778 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.845 -0.748 0.472 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.624 -0.476 1.709 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.193 -0.448 0.159 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.898 1.141 1.672 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.615 1.571 -0.731 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.496 3.514 1.230 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.056 3.942 -1.154 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.016 4.915 -0.192 1.00 0.00 H new ATOM 548 N CYS A 38 -0.996 -1.505 -2.076 1.00 0.00 N ATOM 549 CA CYS A 38 -0.815 -1.321 -3.541 1.00 0.00 C ATOM 550 C CYS A 38 -1.993 -1.947 -4.283 1.00 0.00 C ATOM 551 O CYS A 38 -2.365 -1.509 -5.348 1.00 0.00 O ATOM 552 CB CYS A 38 0.489 -1.974 -4.001 1.00 0.00 C ATOM 553 SG CYS A 38 1.905 -1.038 -3.360 1.00 0.00 S ATOM 0 H CYS A 38 -0.413 -2.228 -1.655 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.770 -0.254 -3.761 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.534 -3.005 -3.650 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.526 -2.006 -5.090 1.00 0.00 H new ATOM 558 N ASN A 39 -2.598 -2.957 -3.724 1.00 0.00 N ATOM 559 CA ASN A 39 -3.766 -3.581 -4.404 1.00 0.00 C ATOM 560 C ASN A 39 -4.889 -2.551 -4.441 1.00 0.00 C ATOM 561 O ASN A 39 -5.792 -2.622 -5.249 1.00 0.00 O ATOM 562 CB ASN A 39 -4.219 -4.820 -3.625 1.00 0.00 C ATOM 563 CG ASN A 39 -3.371 -6.022 -4.042 1.00 0.00 C ATOM 564 OD1 ASN A 39 -2.976 -6.135 -5.186 1.00 0.00 O ATOM 565 ND2 ASN A 39 -3.069 -6.930 -3.155 1.00 0.00 N ATOM 0 H ASN A 39 -2.336 -3.375 -2.831 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.500 -3.889 -5.415 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -4.120 -4.646 -2.554 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.273 -5.020 -3.819 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.501 -7.735 -3.422 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.400 -6.835 -2.195 1.00 0.00 H new ATOM 572 N ALA A 40 -4.820 -1.577 -3.577 1.00 0.00 N ATOM 573 CA ALA A 40 -5.861 -0.518 -3.559 1.00 0.00 C ATOM 574 C ALA A 40 -5.429 0.601 -4.502 1.00 0.00 C ATOM 575 O ALA A 40 -6.205 1.103 -5.291 1.00 0.00 O ATOM 576 CB ALA A 40 -5.997 0.030 -2.136 1.00 0.00 C ATOM 0 H ALA A 40 -4.083 -1.471 -2.880 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.821 -0.923 -3.880 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.760 0.808 -2.117 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.284 -0.777 -1.461 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.043 0.449 -1.815 1.00 0.00 H new ATOM 582 N VAL A 41 -4.184 0.980 -4.436 1.00 0.00 N ATOM 583 CA VAL A 41 -3.677 2.049 -5.335 1.00 0.00 C ATOM 584 C VAL A 41 -3.839 1.585 -6.783 1.00 0.00 C ATOM 585 O VAL A 41 -3.947 2.376 -7.701 1.00 0.00 O ATOM 586 CB VAL A 41 -2.193 2.282 -5.038 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.672 3.440 -5.886 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.014 2.611 -3.552 1.00 0.00 C ATOM 0 H VAL A 41 -3.493 0.592 -3.794 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.232 2.974 -5.178 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.631 1.380 -5.280 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.616 3.602 -5.671 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.795 3.201 -6.942 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.233 4.344 -5.651 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.958 2.777 -3.341 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.578 3.511 -3.308 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.378 1.779 -2.949 1.00 0.00 H new ATOM 598 N VAL A 42 -3.848 0.298 -6.984 1.00 0.00 N ATOM 599 CA VAL A 42 -3.994 -0.263 -8.357 1.00 0.00 C ATOM 600 C VAL A 42 -5.467 -0.516 -8.670 1.00 0.00 C ATOM 601 O VAL A 42 -5.891 -0.443 -9.806 1.00 0.00 O ATOM 602 CB VAL A 42 -3.223 -1.579 -8.441 1.00 0.00 C ATOM 603 CG1 VAL A 42 -1.743 -1.304 -8.202 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.731 -2.550 -7.375 1.00 0.00 C ATOM 0 H VAL A 42 -3.759 -0.400 -6.245 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.598 0.449 -9.081 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.368 -2.020 -9.427 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.185 -2.239 -8.260 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.374 -0.613 -8.960 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.610 -0.863 -7.214 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.176 -3.486 -7.441 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.588 -2.113 -6.387 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.791 -2.745 -7.536 1.00 0.00 H new ATOM 614 N GLU A 43 -6.252 -0.817 -7.674 1.00 0.00 N ATOM 615 CA GLU A 43 -7.700 -1.078 -7.926 1.00 0.00 C ATOM 616 C GLU A 43 -8.465 0.241 -7.869 1.00 0.00 C ATOM 617 O GLU A 43 -9.678 0.266 -7.812 1.00 0.00 O ATOM 618 CB GLU A 43 -8.260 -2.036 -6.869 1.00 0.00 C ATOM 619 CG GLU A 43 -9.346 -2.908 -7.502 1.00 0.00 C ATOM 620 CD GLU A 43 -9.891 -3.888 -6.463 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.094 -4.437 -5.719 1.00 0.00 O ATOM 622 OE2 GLU A 43 -11.097 -4.073 -6.426 1.00 0.00 O ATOM 0 H GLU A 43 -5.958 -0.894 -6.700 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.813 -1.533 -8.910 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.462 -2.662 -6.469 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.672 -1.472 -6.032 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -10.152 -2.282 -7.883 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.938 -3.454 -8.352 1.00 0.00 H new ATOM 629 N SER A 44 -7.762 1.338 -7.884 1.00 0.00 N ATOM 630 CA SER A 44 -8.447 2.659 -7.832 1.00 0.00 C ATOM 631 C SER A 44 -7.834 3.589 -8.881 1.00 0.00 C ATOM 632 O SER A 44 -7.915 4.796 -8.778 1.00 0.00 O ATOM 633 CB SER A 44 -8.268 3.269 -6.441 1.00 0.00 C ATOM 634 OG SER A 44 -8.682 4.628 -6.468 1.00 0.00 O ATOM 0 H SER A 44 -6.744 1.377 -7.930 1.00 0.00 H new ATOM 0 HA SER A 44 -9.510 2.529 -8.037 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.854 2.713 -5.709 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.225 3.201 -6.133 1.00 0.00 H new ATOM 0 HG SER A 44 -9.005 4.854 -7.365 1.00 0.00 H new ATOM 640 N ASN A 45 -7.214 3.034 -9.889 1.00 0.00 N ATOM 641 CA ASN A 45 -6.588 3.883 -10.941 1.00 0.00 C ATOM 642 C ASN A 45 -5.481 4.729 -10.308 1.00 0.00 C ATOM 643 O ASN A 45 -5.046 5.720 -10.859 1.00 0.00 O ATOM 644 CB ASN A 45 -7.646 4.793 -11.570 1.00 0.00 C ATOM 645 CG ASN A 45 -8.443 4.001 -12.609 1.00 0.00 C ATOM 646 OD1 ASN A 45 -8.651 2.814 -12.458 1.00 0.00 O ATOM 647 ND2 ASN A 45 -8.904 4.613 -13.667 1.00 0.00 N ATOM 0 H ASN A 45 -7.115 2.028 -10.028 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.162 3.249 -11.719 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.314 5.179 -10.800 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.169 5.653 -12.039 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.438 4.094 -14.364 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.730 5.610 -13.796 1.00 0.00 H new ATOM 654 N GLY A 46 -5.019 4.331 -9.153 1.00 0.00 N ATOM 655 CA GLY A 46 -3.935 5.093 -8.469 1.00 0.00 C ATOM 656 C GLY A 46 -4.468 6.440 -7.982 1.00 0.00 C ATOM 657 O GLY A 46 -3.734 7.398 -7.847 1.00 0.00 O ATOM 0 H GLY A 46 -5.348 3.506 -8.651 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.552 4.518 -7.626 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.101 5.249 -9.154 1.00 0.00 H new ATOM 661 N THR A 47 -5.740 6.519 -7.711 1.00 0.00 N ATOM 662 CA THR A 47 -6.320 7.800 -7.222 1.00 0.00 C ATOM 663 C THR A 47 -6.338 7.795 -5.693 1.00 0.00 C ATOM 664 O THR A 47 -6.633 8.791 -5.062 1.00 0.00 O ATOM 665 CB THR A 47 -7.750 7.945 -7.746 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.582 6.981 -7.116 1.00 0.00 O ATOM 667 CG2 THR A 47 -7.763 7.726 -9.258 1.00 0.00 C ATOM 0 H THR A 47 -6.404 5.751 -7.807 1.00 0.00 H new ATOM 0 HA THR A 47 -5.716 8.634 -7.579 1.00 0.00 H new ATOM 0 HB THR A 47 -8.122 8.945 -7.524 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.042 6.209 -6.846 1.00 0.00 H new ATOM 0 HG21 THR A 47 -8.782 7.829 -9.632 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.123 8.466 -9.738 1.00 0.00 H new ATOM 0 HG23 THR A 47 -7.393 6.726 -9.484 1.00 0.00 H new ATOM 675 N LEU A 48 -6.037 6.676 -5.093 1.00 0.00 N ATOM 676 CA LEU A 48 -6.045 6.584 -3.625 1.00 0.00 C ATOM 677 C LEU A 48 -4.729 7.125 -3.057 1.00 0.00 C ATOM 678 O LEU A 48 -3.654 6.808 -3.526 1.00 0.00 O ATOM 679 CB LEU A 48 -6.214 5.102 -3.260 1.00 0.00 C ATOM 680 CG LEU A 48 -5.603 4.797 -1.891 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.676 4.213 -0.991 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.463 3.790 -2.049 1.00 0.00 C ATOM 0 H LEU A 48 -5.783 5.814 -5.575 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.858 7.176 -3.205 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.273 4.845 -3.254 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.739 4.481 -4.020 1.00 0.00 H new ATOM 0 HG LEU A 48 -5.211 5.714 -1.451 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.250 3.992 -0.012 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -7.488 4.932 -0.879 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.062 3.295 -1.434 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.030 3.575 -1.072 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.849 2.869 -2.486 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.697 4.208 -2.702 1.00 0.00 H new ATOM 694 N THR A 49 -4.820 7.894 -2.012 1.00 0.00 N ATOM 695 CA THR A 49 -3.597 8.417 -1.351 1.00 0.00 C ATOM 696 C THR A 49 -3.620 7.906 0.084 1.00 0.00 C ATOM 697 O THR A 49 -4.673 7.677 0.639 1.00 0.00 O ATOM 698 CB THR A 49 -3.598 9.944 -1.362 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.330 10.426 -0.243 1.00 0.00 O ATOM 700 CG2 THR A 49 -4.242 10.449 -2.655 1.00 0.00 C ATOM 0 H THR A 49 -5.699 8.185 -1.583 1.00 0.00 H new ATOM 0 HA THR A 49 -2.701 8.083 -1.874 1.00 0.00 H new ATOM 0 HB THR A 49 -2.572 10.307 -1.307 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.329 11.406 -0.249 1.00 0.00 H new ATOM 0 HG21 THR A 49 -4.241 11.539 -2.660 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.676 10.082 -3.511 1.00 0.00 H new ATOM 0 HG23 THR A 49 -5.268 10.086 -2.716 1.00 0.00 H new ATOM 708 N LEU A 50 -2.491 7.688 0.687 1.00 0.00 N ATOM 709 CA LEU A 50 -2.511 7.148 2.069 1.00 0.00 C ATOM 710 C LEU A 50 -2.401 8.279 3.098 1.00 0.00 C ATOM 711 O LEU A 50 -2.556 9.440 2.775 1.00 0.00 O ATOM 712 CB LEU A 50 -1.385 6.109 2.205 1.00 0.00 C ATOM 713 CG LEU A 50 -0.112 6.675 2.842 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.354 5.692 3.907 1.00 0.00 C ATOM 715 CD2 LEU A 50 0.976 6.808 1.776 1.00 0.00 C ATOM 0 H LEU A 50 -1.567 7.857 0.290 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.461 6.653 2.269 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.742 5.273 2.806 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -1.144 5.713 1.218 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.309 7.654 3.278 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.261 6.070 4.379 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.425 5.575 4.660 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.560 4.726 3.446 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.882 7.211 2.229 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.189 5.828 1.349 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.634 7.480 0.989 1.00 0.00 H new ATOM 727 N SER A 51 -2.145 7.949 4.338 1.00 0.00 N ATOM 728 CA SER A 51 -2.040 8.997 5.378 1.00 0.00 C ATOM 729 C SER A 51 -0.722 8.825 6.129 1.00 0.00 C ATOM 730 O SER A 51 -0.118 9.783 6.567 1.00 0.00 O ATOM 731 CB SER A 51 -3.193 8.863 6.377 1.00 0.00 C ATOM 732 OG SER A 51 -4.027 10.014 6.310 1.00 0.00 O ATOM 0 H SER A 51 -2.005 6.994 4.669 1.00 0.00 H new ATOM 0 HA SER A 51 -2.083 9.977 4.902 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.775 7.968 6.156 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.799 8.746 7.387 1.00 0.00 H new ATOM 0 HG SER A 51 -4.764 9.922 6.950 1.00 0.00 H new ATOM 738 N HIS A 52 -0.274 7.607 6.299 1.00 0.00 N ATOM 739 CA HIS A 52 0.994 7.399 7.044 1.00 0.00 C ATOM 740 C HIS A 52 1.461 5.946 6.928 1.00 0.00 C ATOM 741 O HIS A 52 0.704 5.013 7.151 1.00 0.00 O ATOM 742 CB HIS A 52 0.752 7.726 8.514 1.00 0.00 C ATOM 743 CG HIS A 52 -0.300 6.797 9.058 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.192 6.215 10.311 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.489 6.341 8.534 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.284 5.453 10.499 1.00 0.00 C ATOM 747 NE2 HIS A 52 -2.107 5.498 9.451 1.00 0.00 N ATOM 0 H HIS A 52 -0.728 6.760 5.957 1.00 0.00 H new ATOM 0 HA HIS A 52 1.764 8.046 6.624 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.677 7.619 9.080 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.431 8.762 8.621 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.576 6.342 10.970 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.881 6.598 7.561 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.472 4.874 11.391 1.00 0.00 H new ATOM 755 N PHE A 53 2.707 5.748 6.595 1.00 0.00 N ATOM 756 CA PHE A 53 3.236 4.363 6.488 1.00 0.00 C ATOM 757 C PHE A 53 3.166 3.698 7.861 1.00 0.00 C ATOM 758 O PHE A 53 3.893 4.044 8.771 1.00 0.00 O ATOM 759 CB PHE A 53 4.690 4.391 6.030 1.00 0.00 C ATOM 760 CG PHE A 53 4.777 4.893 4.610 1.00 0.00 C ATOM 761 CD1 PHE A 53 4.825 6.269 4.357 1.00 0.00 C ATOM 762 CD2 PHE A 53 4.811 3.984 3.546 1.00 0.00 C ATOM 763 CE1 PHE A 53 4.908 6.736 3.040 1.00 0.00 C ATOM 764 CE2 PHE A 53 4.895 4.451 2.230 1.00 0.00 C ATOM 765 CZ PHE A 53 4.942 5.827 1.976 1.00 0.00 C ATOM 0 H PHE A 53 3.380 6.487 6.393 1.00 0.00 H new ATOM 0 HA PHE A 53 2.640 3.807 5.764 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.274 5.035 6.688 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.120 3.392 6.098 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.798 6.970 5.178 1.00 0.00 H new ATOM 0 HD2 PHE A 53 4.772 2.922 3.741 1.00 0.00 H new ATOM 0 HE1 PHE A 53 4.946 7.798 2.845 1.00 0.00 H new ATOM 0 HE2 PHE A 53 4.924 3.750 1.409 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.004 6.187 0.960 1.00 0.00 H new ATOM 775 N GLY A 54 2.291 2.753 8.014 1.00 0.00 N ATOM 776 CA GLY A 54 2.143 2.055 9.308 1.00 0.00 C ATOM 777 C GLY A 54 0.672 1.694 9.488 1.00 0.00 C ATOM 778 O GLY A 54 -0.153 1.953 8.634 1.00 0.00 O ATOM 0 H GLY A 54 1.660 2.430 7.280 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.760 1.157 9.328 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.481 2.693 10.125 1.00 0.00 H new ATOM 782 N LYS A 55 0.335 1.128 10.598 1.00 0.00 N ATOM 783 CA LYS A 55 -1.044 0.774 10.875 1.00 0.00 C ATOM 784 C LYS A 55 -1.728 2.008 11.489 1.00 0.00 C ATOM 785 O LYS A 55 -1.088 2.833 12.108 1.00 0.00 O ATOM 786 CB LYS A 55 -0.997 -0.373 11.874 1.00 0.00 C ATOM 787 CG LYS A 55 -2.339 -0.500 12.523 1.00 0.00 C ATOM 788 CD LYS A 55 -2.774 -1.967 12.569 1.00 0.00 C ATOM 789 CE LYS A 55 -2.483 -2.548 13.955 1.00 0.00 C ATOM 790 NZ LYS A 55 -1.106 -2.166 14.373 1.00 0.00 N ATOM 0 H LYS A 55 0.991 0.893 11.343 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.597 0.473 9.985 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -0.732 -1.302 11.370 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -0.230 -0.188 12.626 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.301 -0.094 13.534 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -3.074 0.086 11.971 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.838 -2.048 12.346 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.244 -2.538 11.806 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -3.210 -2.176 14.677 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -2.580 -3.633 13.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.786 -2.799 15.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.462 -2.247 13.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.107 -1.185 14.717 1.00 0.00 H new ATOM 804 N CYS A 56 -3.008 2.149 11.317 1.00 0.00 N ATOM 805 CA CYS A 56 -3.714 3.333 11.884 1.00 0.00 C ATOM 806 C CYS A 56 -3.658 3.280 13.412 1.00 0.00 C ATOM 807 O CYS A 56 -2.670 3.733 13.965 1.00 0.00 O ATOM 808 CB CYS A 56 -5.172 3.324 11.425 1.00 0.00 C ATOM 809 SG CYS A 56 -5.259 3.903 9.713 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.606 2.789 14.002 1.00 0.00 O ATOM 0 H CYS A 56 -3.601 1.495 10.807 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.229 4.245 11.536 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.584 2.318 11.503 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.773 3.965 12.070 1.00 0.00 H new