USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=15 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 17 THR OG1 : rot 180:sc= 0.0179 USER MOD Set 1.2: A 33 ASN : amide:sc= 0.147 K(o=0.45,f=-6.7!) USER MOD Set 1.3: A 36 ASN : amide:sc= 0.289 K(o=0.45,f=-0.11) USER MOD Set 2.1: A 26 SER OG : rot -44:sc= 0.113 USER MOD Set 2.2: A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.376 USER MOD Single : A 9 SER OG : rot -13:sc= 0.997 USER MOD Single : A 11 TYR OH : rot 180:sc= -0.559 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= -3.14! C(o=-4.6!,f=-3.1!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -14:sc= 0.813 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.0209 USER MOD Single : A 34 LYS NZ :NH3+ 122:sc= -0.0268 (180deg=-1.09) USER MOD Single : A 39 ASN : amide:sc= -3.78! C(o=-3.8!,f=-12!) USER MOD Single : A 44 SER OG : rot -92:sc= 0.761 USER MOD Single : A 45 ASN : amide:sc= -0.22 K(o=-0.22,f=-2.7!) USER MOD Single : A 47 THR OG1 : rot -87:sc= 0.809 USER MOD Single : A 49 THR OG1 : rot -71:sc= -1.73! USER MOD Single : A 52 HIS : no HE2:sc= -9.2! C(o=-9.2!,f=-10!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 4.345 8.929 0.055 1.00 0.00 N ATOM 59 CA SER A 5 3.423 7.867 -0.433 1.00 0.00 C ATOM 60 C SER A 5 4.252 6.665 -0.888 1.00 0.00 C ATOM 61 O SER A 5 5.464 6.725 -0.948 1.00 0.00 O ATOM 62 CB SER A 5 2.603 8.398 -1.609 1.00 0.00 C ATOM 63 OG SER A 5 1.888 7.325 -2.206 1.00 0.00 O ATOM 0 HA SER A 5 2.746 7.569 0.368 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.910 9.166 -1.266 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.259 8.866 -2.343 1.00 0.00 H new ATOM 0 HG SER A 5 1.360 7.663 -2.959 1.00 0.00 H new ATOM 69 N VAL A 6 3.617 5.571 -1.207 1.00 0.00 N ATOM 70 CA VAL A 6 4.383 4.374 -1.654 1.00 0.00 C ATOM 71 C VAL A 6 4.314 4.266 -3.181 1.00 0.00 C ATOM 72 O VAL A 6 3.767 5.120 -3.850 1.00 0.00 O ATOM 73 CB VAL A 6 3.788 3.119 -1.002 1.00 0.00 C ATOM 74 CG1 VAL A 6 2.537 2.673 -1.761 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.822 1.990 -1.012 1.00 0.00 C ATOM 0 H VAL A 6 2.604 5.454 -1.178 1.00 0.00 H new ATOM 0 HA VAL A 6 5.427 4.468 -1.355 1.00 0.00 H new ATOM 0 HB VAL A 6 3.516 3.353 0.027 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.124 1.782 -1.289 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.795 3.471 -1.741 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.800 2.448 -2.795 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.395 1.101 -0.548 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.103 1.763 -2.040 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.706 2.301 -0.455 1.00 0.00 H new ATOM 85 N ASP A 7 4.862 3.222 -3.736 1.00 0.00 N ATOM 86 CA ASP A 7 4.828 3.056 -5.217 1.00 0.00 C ATOM 87 C ASP A 7 4.145 1.733 -5.562 1.00 0.00 C ATOM 88 O ASP A 7 4.409 0.714 -4.956 1.00 0.00 O ATOM 89 CB ASP A 7 6.256 3.051 -5.769 1.00 0.00 C ATOM 90 CG ASP A 7 6.211 3.152 -7.294 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.125 3.328 -7.823 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.259 3.050 -7.907 1.00 0.00 O ATOM 0 H ASP A 7 5.333 2.474 -3.227 1.00 0.00 H new ATOM 0 HA ASP A 7 4.273 3.882 -5.661 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.821 3.886 -5.355 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.771 2.138 -5.469 1.00 0.00 H new ATOM 97 N CYS A 8 3.260 1.738 -6.524 1.00 0.00 N ATOM 98 CA CYS A 8 2.558 0.476 -6.893 1.00 0.00 C ATOM 99 C CYS A 8 2.194 0.497 -8.379 1.00 0.00 C ATOM 100 O CYS A 8 1.049 0.335 -8.749 1.00 0.00 O ATOM 101 CB CYS A 8 1.279 0.349 -6.063 1.00 0.00 C ATOM 102 SG CYS A 8 1.634 0.762 -4.336 1.00 0.00 S ATOM 0 H CYS A 8 2.994 2.559 -7.068 1.00 0.00 H new ATOM 0 HA CYS A 8 3.215 -0.371 -6.696 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.510 1.014 -6.456 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.888 -0.666 -6.132 1.00 0.00 H new ATOM 107 N SER A 9 3.157 0.693 -9.238 1.00 0.00 N ATOM 108 CA SER A 9 2.855 0.720 -10.697 1.00 0.00 C ATOM 109 C SER A 9 2.990 -0.691 -11.274 1.00 0.00 C ATOM 110 O SER A 9 3.112 -0.872 -12.470 1.00 0.00 O ATOM 111 CB SER A 9 3.834 1.656 -11.405 1.00 0.00 C ATOM 112 OG SER A 9 3.732 1.467 -12.810 1.00 0.00 O ATOM 0 H SER A 9 4.137 0.835 -8.993 1.00 0.00 H new ATOM 0 HA SER A 9 1.837 1.078 -10.849 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.614 2.692 -11.149 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.852 1.455 -11.072 1.00 0.00 H new ATOM 0 HG SER A 9 3.225 0.649 -12.994 1.00 0.00 H new ATOM 118 N GLU A 10 2.972 -1.689 -10.436 1.00 0.00 N ATOM 119 CA GLU A 10 3.101 -3.088 -10.937 1.00 0.00 C ATOM 120 C GLU A 10 1.952 -3.939 -10.389 1.00 0.00 C ATOM 121 O GLU A 10 1.827 -5.106 -10.704 1.00 0.00 O ATOM 122 CB GLU A 10 4.433 -3.675 -10.464 1.00 0.00 C ATOM 123 CG GLU A 10 5.581 -2.768 -10.913 1.00 0.00 C ATOM 124 CD GLU A 10 5.748 -1.620 -9.914 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.275 -1.867 -8.841 1.00 0.00 O ATOM 126 OE2 GLU A 10 5.347 -0.516 -10.239 1.00 0.00 O ATOM 0 H GLU A 10 2.874 -1.598 -9.425 1.00 0.00 H new ATOM 0 HA GLU A 10 3.065 -3.087 -12.026 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.435 -3.771 -9.378 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.566 -4.677 -10.873 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.506 -3.341 -10.982 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.377 -2.371 -11.908 1.00 0.00 H new ATOM 133 N TYR A 11 1.118 -3.368 -9.564 1.00 0.00 N ATOM 134 CA TYR A 11 -0.005 -4.126 -8.986 1.00 0.00 C ATOM 135 C TYR A 11 -1.195 -4.084 -9.958 1.00 0.00 C ATOM 136 O TYR A 11 -1.236 -3.256 -10.845 1.00 0.00 O ATOM 137 CB TYR A 11 -0.341 -3.483 -7.642 1.00 0.00 C ATOM 138 CG TYR A 11 0.864 -3.637 -6.743 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.908 -2.708 -6.812 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.945 -4.714 -5.849 1.00 0.00 C ATOM 141 CE1 TYR A 11 3.029 -2.850 -5.985 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.069 -4.857 -5.024 1.00 0.00 C ATOM 143 CZ TYR A 11 3.109 -3.925 -5.092 1.00 0.00 C ATOM 144 OH TYR A 11 4.216 -4.065 -4.280 1.00 0.00 O ATOM 0 H TYR A 11 1.176 -2.394 -9.267 1.00 0.00 H new ATOM 0 HA TYR A 11 0.247 -5.175 -8.828 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.588 -2.429 -7.773 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.213 -3.961 -7.197 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.849 -1.881 -7.504 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.141 -5.433 -5.796 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.832 -2.130 -6.036 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.132 -5.687 -4.336 1.00 0.00 H new ATOM 0 HH TYR A 11 4.112 -4.862 -3.720 1.00 0.00 H new ATOM 154 N PRO A 12 -2.102 -5.013 -9.789 1.00 0.00 N ATOM 155 CA PRO A 12 -2.038 -6.009 -8.706 1.00 0.00 C ATOM 156 C PRO A 12 -0.926 -7.037 -8.935 1.00 0.00 C ATOM 157 O PRO A 12 -0.739 -7.547 -10.022 1.00 0.00 O ATOM 158 CB PRO A 12 -3.412 -6.680 -8.749 1.00 0.00 C ATOM 159 CG PRO A 12 -3.959 -6.446 -10.177 1.00 0.00 C ATOM 160 CD PRO A 12 -3.261 -5.176 -10.693 1.00 0.00 C ATOM 0 HA PRO A 12 -1.811 -5.552 -7.743 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.333 -7.745 -8.532 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.079 -6.251 -8.001 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.745 -7.299 -10.822 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.042 -6.319 -10.165 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.946 -5.287 -11.730 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.924 -4.312 -10.652 1.00 0.00 H new ATOM 168 N LYS A 13 -0.193 -7.339 -7.897 1.00 0.00 N ATOM 169 CA LYS A 13 0.914 -8.327 -8.002 1.00 0.00 C ATOM 170 C LYS A 13 0.349 -9.737 -7.801 1.00 0.00 C ATOM 171 O LYS A 13 -0.569 -9.927 -7.028 1.00 0.00 O ATOM 172 CB LYS A 13 1.942 -8.036 -6.908 1.00 0.00 C ATOM 173 CG LYS A 13 3.341 -7.942 -7.516 1.00 0.00 C ATOM 174 CD LYS A 13 4.283 -7.267 -6.515 1.00 0.00 C ATOM 175 CE LYS A 13 5.160 -6.248 -7.245 1.00 0.00 C ATOM 176 NZ LYS A 13 6.596 -6.539 -6.969 1.00 0.00 N ATOM 0 H LYS A 13 -0.318 -6.936 -6.968 1.00 0.00 H new ATOM 0 HA LYS A 13 1.385 -8.257 -8.982 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.693 -7.103 -6.403 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.916 -8.823 -6.155 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.709 -8.937 -7.766 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.309 -7.372 -8.444 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.706 -6.772 -5.734 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.907 -8.015 -6.026 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.969 -6.290 -8.317 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.913 -5.238 -6.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.192 -5.846 -7.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.772 -6.478 -5.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.827 -7.496 -7.303 1.00 0.00 H new ATOM 190 N PRO A 14 0.919 -10.688 -8.499 1.00 0.00 N ATOM 191 CA PRO A 14 0.494 -12.100 -8.415 1.00 0.00 C ATOM 192 C PRO A 14 1.053 -12.763 -7.154 1.00 0.00 C ATOM 193 O PRO A 14 1.047 -13.970 -7.018 1.00 0.00 O ATOM 194 CB PRO A 14 1.099 -12.730 -9.671 1.00 0.00 C ATOM 195 CG PRO A 14 2.278 -11.821 -10.088 1.00 0.00 C ATOM 196 CD PRO A 14 2.024 -10.444 -9.452 1.00 0.00 C ATOM 0 HA PRO A 14 -0.589 -12.215 -8.359 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.443 -13.745 -9.470 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.358 -12.796 -10.468 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.226 -12.236 -9.746 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.339 -11.740 -11.173 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.913 -10.069 -8.945 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.748 -9.703 -10.202 1.00 0.00 H new ATOM 204 N ALA A 15 1.532 -11.980 -6.232 1.00 0.00 N ATOM 205 CA ALA A 15 2.090 -12.553 -4.975 1.00 0.00 C ATOM 206 C ALA A 15 2.459 -11.416 -4.017 1.00 0.00 C ATOM 207 O ALA A 15 3.262 -10.561 -4.334 1.00 0.00 O ATOM 208 CB ALA A 15 3.341 -13.372 -5.300 1.00 0.00 C ATOM 0 H ALA A 15 1.562 -10.962 -6.293 1.00 0.00 H new ATOM 0 HA ALA A 15 1.346 -13.197 -4.506 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.750 -13.792 -4.381 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.079 -14.180 -5.983 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.086 -12.728 -5.768 1.00 0.00 H new ATOM 214 N CYS A 16 1.876 -11.398 -2.849 1.00 0.00 N ATOM 215 CA CYS A 16 2.195 -10.315 -1.875 1.00 0.00 C ATOM 216 C CYS A 16 3.344 -10.763 -0.971 1.00 0.00 C ATOM 217 O CYS A 16 3.362 -11.873 -0.477 1.00 0.00 O ATOM 218 CB CYS A 16 0.959 -10.014 -1.021 1.00 0.00 C ATOM 219 SG CYS A 16 -0.363 -9.380 -2.079 1.00 0.00 S ATOM 0 H CYS A 16 1.194 -12.085 -2.528 1.00 0.00 H new ATOM 0 HA CYS A 16 2.489 -9.416 -2.416 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.628 -10.918 -0.509 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.205 -9.283 -0.250 1.00 0.00 H new ATOM 224 N THR A 17 4.307 -9.907 -0.745 1.00 0.00 N ATOM 225 CA THR A 17 5.448 -10.290 0.132 1.00 0.00 C ATOM 226 C THR A 17 4.911 -10.687 1.505 1.00 0.00 C ATOM 227 O THR A 17 3.717 -10.750 1.719 1.00 0.00 O ATOM 228 CB THR A 17 6.403 -9.104 0.283 1.00 0.00 C ATOM 229 OG1 THR A 17 5.654 -7.903 0.384 1.00 0.00 O ATOM 230 CG2 THR A 17 7.329 -9.031 -0.933 1.00 0.00 C ATOM 0 H THR A 17 4.351 -8.963 -1.129 1.00 0.00 H new ATOM 0 HA THR A 17 5.984 -11.129 -0.312 1.00 0.00 H new ATOM 0 HB THR A 17 7.002 -9.234 1.184 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.265 -7.143 0.482 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.008 -8.186 -0.823 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.906 -9.953 -1.007 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.733 -8.903 -1.837 1.00 0.00 H new ATOM 238 N LEU A 18 5.778 -10.953 2.441 1.00 0.00 N ATOM 239 CA LEU A 18 5.300 -11.344 3.796 1.00 0.00 C ATOM 240 C LEU A 18 5.627 -10.235 4.797 1.00 0.00 C ATOM 241 O LEU A 18 5.012 -10.129 5.839 1.00 0.00 O ATOM 242 CB LEU A 18 5.988 -12.641 4.228 1.00 0.00 C ATOM 243 CG LEU A 18 7.505 -12.477 4.117 1.00 0.00 C ATOM 244 CD1 LEU A 18 8.147 -12.691 5.489 1.00 0.00 C ATOM 245 CD2 LEU A 18 8.056 -13.511 3.133 1.00 0.00 C ATOM 0 H LEU A 18 6.791 -10.917 2.328 1.00 0.00 H new ATOM 0 HA LEU A 18 4.221 -11.498 3.767 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.712 -12.887 5.254 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.654 -13.468 3.601 1.00 0.00 H new ATOM 0 HG LEU A 18 7.736 -11.473 3.762 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.228 -12.574 5.407 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.754 -11.957 6.193 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.917 -13.695 5.846 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.137 -13.396 3.052 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.823 -14.514 3.491 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.601 -13.360 2.154 1.00 0.00 H new ATOM 257 N GLU A 19 6.586 -9.404 4.490 1.00 0.00 N ATOM 258 CA GLU A 19 6.938 -8.302 5.426 1.00 0.00 C ATOM 259 C GLU A 19 5.649 -7.648 5.928 1.00 0.00 C ATOM 260 O GLU A 19 4.784 -7.291 5.153 1.00 0.00 O ATOM 261 CB GLU A 19 7.789 -7.263 4.692 1.00 0.00 C ATOM 262 CG GLU A 19 9.119 -7.896 4.280 1.00 0.00 C ATOM 263 CD GLU A 19 9.360 -7.654 2.788 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.625 -6.519 2.427 1.00 0.00 O ATOM 265 OE2 GLU A 19 9.277 -8.608 2.032 1.00 0.00 O ATOM 0 H GLU A 19 7.139 -9.441 3.634 1.00 0.00 H new ATOM 0 HA GLU A 19 7.503 -8.697 6.270 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.259 -6.898 3.812 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.967 -6.402 5.336 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.934 -7.469 4.865 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.104 -8.966 4.488 1.00 0.00 H new ATOM 272 N TYR A 20 5.503 -7.496 7.216 1.00 0.00 N ATOM 273 CA TYR A 20 4.256 -6.876 7.744 1.00 0.00 C ATOM 274 C TYR A 20 4.422 -5.360 7.832 1.00 0.00 C ATOM 275 O TYR A 20 4.843 -4.826 8.840 1.00 0.00 O ATOM 276 CB TYR A 20 3.942 -7.431 9.133 1.00 0.00 C ATOM 277 CG TYR A 20 2.596 -6.907 9.581 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.524 -6.870 8.681 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.423 -6.453 10.894 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.279 -6.381 9.095 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.178 -5.963 11.308 1.00 0.00 C ATOM 282 CZ TYR A 20 0.105 -5.926 10.408 1.00 0.00 C ATOM 283 OH TYR A 20 -1.122 -5.443 10.815 1.00 0.00 O ATOM 0 H TYR A 20 6.187 -7.772 7.920 1.00 0.00 H new ATOM 0 HA TYR A 20 3.436 -7.112 7.066 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.933 -8.521 9.110 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.716 -7.134 9.841 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.657 -7.219 7.668 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.250 -6.481 11.588 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.548 -6.355 8.401 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.045 -5.614 12.321 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.071 -5.170 11.755 1.00 0.00 H new ATOM 293 N ARG A 21 4.075 -4.664 6.789 1.00 0.00 N ATOM 294 CA ARG A 21 4.188 -3.182 6.805 1.00 0.00 C ATOM 295 C ARG A 21 2.792 -2.604 6.571 1.00 0.00 C ATOM 296 O ARG A 21 2.384 -2.411 5.446 1.00 0.00 O ATOM 297 CB ARG A 21 5.135 -2.714 5.691 1.00 0.00 C ATOM 298 CG ARG A 21 6.254 -3.743 5.481 1.00 0.00 C ATOM 299 CD ARG A 21 7.609 -3.103 5.795 1.00 0.00 C ATOM 300 NE ARG A 21 7.648 -1.718 5.252 1.00 0.00 N ATOM 301 CZ ARG A 21 8.512 -0.859 5.719 1.00 0.00 C ATOM 302 NH1 ARG A 21 8.335 -0.335 6.901 1.00 0.00 N ATOM 303 NH2 ARG A 21 9.553 -0.525 5.006 1.00 0.00 N ATOM 0 H ARG A 21 3.716 -5.060 5.921 1.00 0.00 H new ATOM 0 HA ARG A 21 4.588 -2.844 7.761 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.578 -2.577 4.764 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.564 -1.747 5.951 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.092 -4.608 6.124 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.241 -4.104 4.453 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.773 -3.086 6.872 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.412 -3.697 5.360 1.00 0.00 H new ATOM 0 HE ARG A 21 7.000 -1.440 4.515 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.522 -0.597 7.459 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.010 0.337 7.267 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.692 -0.936 4.083 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.228 0.147 5.372 1.00 0.00 H new ATOM 317 N PRO A 22 2.090 -2.357 7.644 1.00 0.00 N ATOM 318 CA PRO A 22 0.718 -1.831 7.579 1.00 0.00 C ATOM 319 C PRO A 22 0.714 -0.412 7.027 1.00 0.00 C ATOM 320 O PRO A 22 1.099 0.523 7.693 1.00 0.00 O ATOM 321 CB PRO A 22 0.232 -1.895 9.033 1.00 0.00 C ATOM 322 CG PRO A 22 1.503 -1.954 9.910 1.00 0.00 C ATOM 323 CD PRO A 22 2.611 -2.537 9.015 1.00 0.00 C ATOM 0 HA PRO A 22 0.067 -2.396 6.912 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.372 -1.022 9.281 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.394 -2.772 9.196 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.775 -0.962 10.270 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.342 -2.579 10.788 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.556 -2.012 9.156 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.794 -3.588 9.238 1.00 0.00 H new ATOM 331 N LEU A 23 0.281 -0.251 5.806 1.00 0.00 N ATOM 332 CA LEU A 23 0.251 1.107 5.204 1.00 0.00 C ATOM 333 C LEU A 23 -1.173 1.643 5.290 1.00 0.00 C ATOM 334 O LEU A 23 -2.123 0.938 5.015 1.00 0.00 O ATOM 335 CB LEU A 23 0.690 1.015 3.744 1.00 0.00 C ATOM 336 CG LEU A 23 1.937 0.136 3.652 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.757 -0.885 2.533 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.153 1.008 3.350 1.00 0.00 C ATOM 0 H LEU A 23 -0.052 -1.002 5.202 1.00 0.00 H new ATOM 0 HA LEU A 23 0.926 1.777 5.736 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.112 0.596 3.136 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.901 2.010 3.351 1.00 0.00 H new ATOM 0 HG LEU A 23 2.086 -0.383 4.599 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.646 -1.512 2.466 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.888 -1.508 2.745 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.608 -0.365 1.587 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.043 0.382 3.284 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.003 1.526 2.403 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.283 1.740 4.147 1.00 0.00 H new ATOM 350 N CYS A 24 -1.346 2.870 5.696 1.00 0.00 N ATOM 351 CA CYS A 24 -2.729 3.396 5.817 1.00 0.00 C ATOM 352 C CYS A 24 -3.074 4.312 4.644 1.00 0.00 C ATOM 353 O CYS A 24 -2.418 5.295 4.383 1.00 0.00 O ATOM 354 CB CYS A 24 -2.861 4.139 7.141 1.00 0.00 C ATOM 355 SG CYS A 24 -3.113 2.927 8.430 1.00 0.00 S ATOM 0 H CYS A 24 -0.601 3.521 5.945 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.432 2.564 5.795 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.964 4.726 7.340 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.698 4.837 7.105 1.00 0.00 H new ATOM 360 N GLY A 25 -4.126 3.976 3.954 1.00 0.00 N ATOM 361 CA GLY A 25 -4.593 4.781 2.797 1.00 0.00 C ATOM 362 C GLY A 25 -4.606 6.259 3.178 1.00 0.00 C ATOM 363 O GLY A 25 -4.337 6.614 4.308 1.00 0.00 O ATOM 0 H GLY A 25 -4.696 3.153 4.151 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.938 4.621 1.941 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.592 4.463 2.498 1.00 0.00 H new ATOM 367 N SER A 26 -4.970 7.126 2.274 1.00 0.00 N ATOM 368 CA SER A 26 -5.051 8.562 2.646 1.00 0.00 C ATOM 369 C SER A 26 -6.368 8.774 3.407 1.00 0.00 C ATOM 370 O SER A 26 -6.689 9.868 3.827 1.00 0.00 O ATOM 371 CB SER A 26 -5.041 9.421 1.380 1.00 0.00 C ATOM 372 OG SER A 26 -4.804 10.778 1.730 1.00 0.00 O ATOM 0 H SER A 26 -5.211 6.905 1.308 1.00 0.00 H new ATOM 0 HA SER A 26 -4.202 8.847 3.267 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.268 9.070 0.696 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.994 9.330 0.858 1.00 0.00 H new ATOM 0 HG SER A 26 -5.343 11.012 2.514 1.00 0.00 H new ATOM 378 N ASP A 27 -7.133 7.720 3.583 1.00 0.00 N ATOM 379 CA ASP A 27 -8.429 7.831 4.310 1.00 0.00 C ATOM 380 C ASP A 27 -8.376 6.991 5.593 1.00 0.00 C ATOM 381 O ASP A 27 -9.343 6.917 6.325 1.00 0.00 O ATOM 382 CB ASP A 27 -9.552 7.304 3.415 1.00 0.00 C ATOM 383 CG ASP A 27 -9.368 5.799 3.209 1.00 0.00 C ATOM 384 OD1 ASP A 27 -9.707 5.051 4.112 1.00 0.00 O ATOM 385 OD2 ASP A 27 -8.885 5.419 2.155 1.00 0.00 O ATOM 0 H ASP A 27 -6.908 6.783 3.249 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.613 8.875 4.566 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.521 7.505 3.871 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.539 7.819 2.454 1.00 0.00 H new ATOM 390 N ASN A 28 -7.251 6.365 5.861 1.00 0.00 N ATOM 391 CA ASN A 28 -7.098 5.525 7.094 1.00 0.00 C ATOM 392 C ASN A 28 -7.485 4.064 6.818 1.00 0.00 C ATOM 393 O ASN A 28 -8.067 3.403 7.655 1.00 0.00 O ATOM 394 CB ASN A 28 -7.965 6.075 8.231 1.00 0.00 C ATOM 395 CG ASN A 28 -7.829 7.598 8.291 1.00 0.00 C ATOM 396 OD1 ASN A 28 -6.767 8.166 7.789 1.00 0.00 O flip ATOM 397 ND2 ASN A 28 -8.698 8.278 8.801 1.00 0.00 N flip ATOM 0 H ASN A 28 -6.422 6.402 5.268 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.050 5.561 7.390 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.008 5.799 8.073 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -7.659 5.635 9.180 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.528 7.834 9.193 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -8.597 9.292 8.836 1.00 0.00 H new ATOM 404 N LYS A 29 -7.147 3.542 5.666 1.00 0.00 N ATOM 405 CA LYS A 29 -7.476 2.112 5.366 1.00 0.00 C ATOM 406 C LYS A 29 -6.219 1.264 5.597 1.00 0.00 C ATOM 407 O LYS A 29 -5.236 1.398 4.901 1.00 0.00 O ATOM 408 CB LYS A 29 -7.928 1.977 3.911 1.00 0.00 C ATOM 409 CG LYS A 29 -9.144 1.051 3.841 1.00 0.00 C ATOM 410 CD LYS A 29 -8.679 -0.400 3.691 1.00 0.00 C ATOM 411 CE LYS A 29 -8.554 -1.042 5.075 1.00 0.00 C ATOM 412 NZ LYS A 29 -9.667 -2.012 5.276 1.00 0.00 N ATOM 0 H LYS A 29 -6.659 4.041 4.922 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.282 1.772 6.017 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.179 2.957 3.504 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.117 1.577 3.302 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.747 1.158 4.742 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.777 1.329 2.998 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.389 -0.959 3.082 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.720 -0.434 3.175 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.594 -1.550 5.166 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.583 -0.274 5.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.582 -2.448 6.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.578 -1.515 5.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.619 -2.751 4.546 1.00 0.00 H new ATOM 426 N THR A 30 -6.224 0.410 6.581 1.00 0.00 N ATOM 427 CA THR A 30 -4.999 -0.401 6.854 1.00 0.00 C ATOM 428 C THR A 30 -4.891 -1.609 5.922 1.00 0.00 C ATOM 429 O THR A 30 -5.782 -2.431 5.835 1.00 0.00 O ATOM 430 CB THR A 30 -5.018 -0.909 8.295 1.00 0.00 C ATOM 431 OG1 THR A 30 -5.099 0.191 9.189 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.733 -1.703 8.564 1.00 0.00 C ATOM 0 H THR A 30 -7.013 0.237 7.204 1.00 0.00 H new ATOM 0 HA THR A 30 -4.142 0.251 6.684 1.00 0.00 H new ATOM 0 HB THR A 30 -5.884 -1.553 8.446 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.898 1.020 8.707 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.740 -2.069 9.591 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.677 -2.548 7.878 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.868 -1.057 8.415 1.00 0.00 H new ATOM 440 N TYR A 31 -3.766 -1.743 5.272 1.00 0.00 N ATOM 441 CA TYR A 31 -3.527 -2.915 4.389 1.00 0.00 C ATOM 442 C TYR A 31 -2.329 -3.665 4.974 1.00 0.00 C ATOM 443 O TYR A 31 -1.335 -3.068 5.351 1.00 0.00 O ATOM 444 CB TYR A 31 -3.259 -2.450 2.956 1.00 0.00 C ATOM 445 CG TYR A 31 -4.578 -2.388 2.205 1.00 0.00 C ATOM 446 CD1 TYR A 31 -5.253 -3.572 1.889 1.00 0.00 C ATOM 447 CD2 TYR A 31 -5.128 -1.154 1.825 1.00 0.00 C ATOM 448 CE1 TYR A 31 -6.469 -3.527 1.197 1.00 0.00 C ATOM 449 CE2 TYR A 31 -6.343 -1.110 1.132 1.00 0.00 C ATOM 450 CZ TYR A 31 -7.013 -2.296 0.819 1.00 0.00 C ATOM 451 OH TYR A 31 -8.212 -2.253 0.136 1.00 0.00 O ATOM 0 H TYR A 31 -2.993 -1.079 5.318 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.396 -3.571 4.346 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.781 -1.470 2.961 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.574 -3.136 2.459 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.834 -4.524 2.180 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.613 -0.237 2.068 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.987 -4.443 0.955 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.763 -0.159 0.839 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.449 -1.321 -0.050 1.00 0.00 H new ATOM 461 N GLY A 32 -2.446 -4.957 5.117 1.00 0.00 N ATOM 462 CA GLY A 32 -1.355 -5.748 5.754 1.00 0.00 C ATOM 463 C GLY A 32 0.030 -5.255 5.334 1.00 0.00 C ATOM 464 O GLY A 32 0.855 -4.942 6.170 1.00 0.00 O ATOM 0 H GLY A 32 -3.255 -5.502 4.818 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.448 -5.687 6.838 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.463 -6.798 5.484 1.00 0.00 H new ATOM 468 N ASN A 33 0.315 -5.197 4.065 1.00 0.00 N ATOM 469 CA ASN A 33 1.674 -4.736 3.658 1.00 0.00 C ATOM 470 C ASN A 33 1.625 -3.935 2.362 1.00 0.00 C ATOM 471 O ASN A 33 0.600 -3.425 1.963 1.00 0.00 O ATOM 472 CB ASN A 33 2.611 -5.940 3.499 1.00 0.00 C ATOM 473 CG ASN A 33 2.080 -6.899 2.435 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.019 -6.692 1.882 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.785 -7.955 2.126 1.00 0.00 N ATOM 0 H ASN A 33 -0.318 -5.443 3.304 1.00 0.00 H new ATOM 0 HA ASN A 33 2.056 -4.082 4.442 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.608 -5.597 3.222 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.706 -6.462 4.451 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.444 -8.607 1.419 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.676 -8.127 2.591 1.00 0.00 H new ATOM 482 N LYS A 34 2.754 -3.794 1.732 1.00 0.00 N ATOM 483 CA LYS A 34 2.850 -3.003 0.489 1.00 0.00 C ATOM 484 C LYS A 34 2.068 -3.652 -0.655 1.00 0.00 C ATOM 485 O LYS A 34 1.589 -2.972 -1.533 1.00 0.00 O ATOM 486 CB LYS A 34 4.327 -2.903 0.125 1.00 0.00 C ATOM 487 CG LYS A 34 4.785 -4.185 -0.577 1.00 0.00 C ATOM 488 CD LYS A 34 6.309 -4.182 -0.694 1.00 0.00 C ATOM 489 CE LYS A 34 6.715 -3.561 -2.033 1.00 0.00 C ATOM 490 NZ LYS A 34 6.801 -2.080 -1.890 1.00 0.00 N ATOM 0 H LYS A 34 3.635 -4.207 2.039 1.00 0.00 H new ATOM 0 HA LYS A 34 2.416 -2.016 0.649 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.492 -2.044 -0.526 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.921 -2.740 1.024 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.454 -5.059 -0.015 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.333 -4.252 -1.567 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.747 -3.617 0.129 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.692 -5.200 -0.621 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.676 -3.962 -2.355 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.987 -3.821 -2.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.758 -1.762 -2.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.107 -1.630 -2.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.598 -1.814 -0.905 1.00 0.00 H new ATOM 504 N CYS A 35 1.944 -4.948 -0.672 1.00 0.00 N ATOM 505 CA CYS A 35 1.193 -5.593 -1.783 1.00 0.00 C ATOM 506 C CYS A 35 -0.309 -5.463 -1.524 1.00 0.00 C ATOM 507 O CYS A 35 -1.094 -5.301 -2.438 1.00 0.00 O ATOM 508 CB CYS A 35 1.571 -7.070 -1.878 1.00 0.00 C ATOM 509 SG CYS A 35 0.518 -7.881 -3.105 1.00 0.00 S ATOM 0 H CYS A 35 2.326 -5.584 0.028 1.00 0.00 H new ATOM 0 HA CYS A 35 1.446 -5.100 -2.722 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.619 -7.171 -2.158 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.453 -7.550 -0.907 1.00 0.00 H new ATOM 514 N ASN A 36 -0.716 -5.523 -0.286 1.00 0.00 N ATOM 515 CA ASN A 36 -2.164 -5.391 0.024 1.00 0.00 C ATOM 516 C ASN A 36 -2.554 -3.912 -0.063 1.00 0.00 C ATOM 517 O ASN A 36 -3.692 -3.568 -0.316 1.00 0.00 O ATOM 518 CB ASN A 36 -2.432 -5.912 1.434 1.00 0.00 C ATOM 519 CG ASN A 36 -2.671 -7.420 1.385 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.778 -7.869 1.158 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.669 -8.224 1.588 1.00 0.00 N ATOM 0 H ASN A 36 -0.108 -5.658 0.522 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.752 -5.970 -0.688 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.585 -5.689 2.082 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.301 -5.409 1.860 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.811 -9.234 1.557 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.741 -7.845 1.778 1.00 0.00 H new ATOM 528 N PHE A 37 -1.604 -3.038 0.135 1.00 0.00 N ATOM 529 CA PHE A 37 -1.888 -1.574 0.058 1.00 0.00 C ATOM 530 C PHE A 37 -1.731 -1.121 -1.364 1.00 0.00 C ATOM 531 O PHE A 37 -2.357 -0.190 -1.834 1.00 0.00 O ATOM 532 CB PHE A 37 -0.864 -0.807 0.890 1.00 0.00 C ATOM 533 CG PHE A 37 -1.310 0.620 0.988 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.392 0.999 1.773 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.639 1.561 0.216 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.807 2.335 1.786 1.00 0.00 C ATOM 537 CE2 PHE A 37 -1.037 2.893 0.227 1.00 0.00 C ATOM 538 CZ PHE A 37 -2.126 3.287 1.011 1.00 0.00 C ATOM 0 H PHE A 37 -0.636 -3.277 0.349 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.898 -1.390 0.425 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.777 -1.246 1.884 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.121 -0.866 0.428 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.911 0.265 2.371 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.197 1.256 -0.396 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.650 2.634 2.391 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.507 3.622 -0.368 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.442 4.320 1.020 1.00 0.00 H new ATOM 548 N CYS A 38 -0.861 -1.770 -2.029 1.00 0.00 N ATOM 549 CA CYS A 38 -0.579 -1.395 -3.434 1.00 0.00 C ATOM 550 C CYS A 38 -1.737 -1.806 -4.322 1.00 0.00 C ATOM 551 O CYS A 38 -2.218 -1.022 -5.102 1.00 0.00 O ATOM 552 CB CYS A 38 0.701 -2.063 -3.915 1.00 0.00 C ATOM 553 SG CYS A 38 2.109 -1.012 -3.495 1.00 0.00 S ATOM 0 H CYS A 38 -0.318 -2.556 -1.670 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.452 -0.314 -3.486 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.811 -3.043 -3.451 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.660 -2.224 -4.992 1.00 0.00 H new ATOM 558 N ASN A 39 -2.205 -3.015 -4.218 1.00 0.00 N ATOM 559 CA ASN A 39 -3.350 -3.412 -5.076 1.00 0.00 C ATOM 560 C ASN A 39 -4.457 -2.381 -4.878 1.00 0.00 C ATOM 561 O ASN A 39 -4.917 -1.762 -5.812 1.00 0.00 O ATOM 562 CB ASN A 39 -3.863 -4.795 -4.666 1.00 0.00 C ATOM 563 CG ASN A 39 -2.748 -5.829 -4.826 1.00 0.00 C ATOM 564 OD1 ASN A 39 -1.898 -5.693 -5.678 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.722 -6.868 -4.037 1.00 0.00 N ATOM 0 H ASN A 39 -1.852 -3.735 -3.587 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.040 -3.455 -6.120 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -4.206 -4.774 -3.632 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.720 -5.072 -5.280 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.985 -7.566 -4.138 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.438 -6.982 -3.320 1.00 0.00 H new ATOM 572 N ALA A 40 -4.872 -2.184 -3.657 1.00 0.00 N ATOM 573 CA ALA A 40 -5.942 -1.185 -3.375 1.00 0.00 C ATOM 574 C ALA A 40 -5.568 0.161 -4.010 1.00 0.00 C ATOM 575 O ALA A 40 -6.420 0.950 -4.366 1.00 0.00 O ATOM 576 CB ALA A 40 -6.071 -1.010 -1.861 1.00 0.00 C ATOM 0 H ALA A 40 -4.514 -2.675 -2.838 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.888 -1.532 -3.792 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.852 -0.281 -1.644 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.330 -1.966 -1.405 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.123 -0.659 -1.453 1.00 0.00 H new ATOM 582 N VAL A 41 -4.298 0.433 -4.137 1.00 0.00 N ATOM 583 CA VAL A 41 -3.862 1.730 -4.734 1.00 0.00 C ATOM 584 C VAL A 41 -4.028 1.701 -6.259 1.00 0.00 C ATOM 585 O VAL A 41 -4.373 2.691 -6.873 1.00 0.00 O ATOM 586 CB VAL A 41 -2.385 1.961 -4.405 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.834 3.098 -5.271 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.239 2.324 -2.925 1.00 0.00 C ATOM 0 H VAL A 41 -3.541 -0.188 -3.853 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.476 2.531 -4.322 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.824 1.049 -4.610 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.782 3.259 -5.034 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.932 2.834 -6.324 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.395 4.011 -5.072 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.187 2.488 -2.693 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.803 3.233 -2.716 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.623 1.510 -2.311 1.00 0.00 H new ATOM 598 N VAL A 42 -3.750 0.586 -6.875 1.00 0.00 N ATOM 599 CA VAL A 42 -3.851 0.501 -8.351 1.00 0.00 C ATOM 600 C VAL A 42 -5.280 0.132 -8.773 1.00 0.00 C ATOM 601 O VAL A 42 -5.627 0.203 -9.936 1.00 0.00 O ATOM 602 CB VAL A 42 -2.855 -0.558 -8.840 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.925 -1.805 -7.958 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.182 -0.940 -10.276 1.00 0.00 C ATOM 0 H VAL A 42 -3.455 -0.274 -6.412 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.615 1.468 -8.796 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.849 -0.142 -8.787 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.212 -2.546 -8.319 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.681 -1.538 -6.930 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.932 -2.221 -7.996 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.474 -1.693 -10.623 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.193 -1.344 -10.324 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.114 -0.057 -10.912 1.00 0.00 H new ATOM 614 N GLU A 43 -6.117 -0.244 -7.844 1.00 0.00 N ATOM 615 CA GLU A 43 -7.511 -0.593 -8.188 1.00 0.00 C ATOM 616 C GLU A 43 -8.375 0.659 -8.043 1.00 0.00 C ATOM 617 O GLU A 43 -9.471 0.739 -8.559 1.00 0.00 O ATOM 618 CB GLU A 43 -8.006 -1.665 -7.217 1.00 0.00 C ATOM 619 CG GLU A 43 -7.633 -1.298 -5.805 1.00 0.00 C ATOM 620 CD GLU A 43 -8.891 -1.321 -4.931 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.770 -0.511 -5.173 1.00 0.00 O ATOM 622 OE2 GLU A 43 -8.953 -2.148 -4.036 1.00 0.00 O ATOM 0 H GLU A 43 -5.885 -0.323 -6.854 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.568 -0.969 -9.210 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.088 -1.770 -7.300 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.571 -2.630 -7.477 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.893 -1.999 -5.418 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.177 -0.308 -5.782 1.00 0.00 H new ATOM 629 N SER A 44 -7.886 1.632 -7.320 1.00 0.00 N ATOM 630 CA SER A 44 -8.674 2.880 -7.107 1.00 0.00 C ATOM 631 C SER A 44 -8.097 4.018 -7.953 1.00 0.00 C ATOM 632 O SER A 44 -8.284 5.178 -7.649 1.00 0.00 O ATOM 633 CB SER A 44 -8.608 3.260 -5.626 1.00 0.00 C ATOM 634 OG SER A 44 -7.263 3.550 -5.275 1.00 0.00 O ATOM 0 H SER A 44 -6.972 1.615 -6.867 1.00 0.00 H new ATOM 0 HA SER A 44 -9.709 2.711 -7.404 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.241 4.126 -5.432 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.988 2.444 -5.012 1.00 0.00 H new ATOM 0 HG SER A 44 -6.831 2.738 -4.936 1.00 0.00 H new ATOM 640 N ASN A 45 -7.399 3.699 -9.008 1.00 0.00 N ATOM 641 CA ASN A 45 -6.811 4.766 -9.869 1.00 0.00 C ATOM 642 C ASN A 45 -5.773 5.551 -9.064 1.00 0.00 C ATOM 643 O ASN A 45 -5.337 6.614 -9.460 1.00 0.00 O ATOM 644 CB ASN A 45 -7.912 5.714 -10.353 1.00 0.00 C ATOM 645 CG ASN A 45 -8.604 5.109 -11.575 1.00 0.00 C ATOM 646 OD1 ASN A 45 -8.106 4.174 -12.171 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.743 5.606 -11.978 1.00 0.00 N ATOM 0 H ASN A 45 -7.210 2.744 -9.312 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.333 4.308 -10.735 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.637 5.883 -9.557 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.486 6.685 -10.606 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.213 5.209 -12.792 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.162 6.391 -11.479 1.00 0.00 H new ATOM 654 N GLY A 46 -5.371 5.027 -7.939 1.00 0.00 N ATOM 655 CA GLY A 46 -4.355 5.726 -7.100 1.00 0.00 C ATOM 656 C GLY A 46 -5.012 6.857 -6.307 1.00 0.00 C ATOM 657 O GLY A 46 -4.353 7.758 -5.828 1.00 0.00 O ATOM 0 H GLY A 46 -5.704 4.140 -7.562 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.887 5.017 -6.417 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.564 6.128 -7.733 1.00 0.00 H new ATOM 661 N THR A 47 -6.305 6.804 -6.143 1.00 0.00 N ATOM 662 CA THR A 47 -7.004 7.860 -5.355 1.00 0.00 C ATOM 663 C THR A 47 -6.926 7.492 -3.871 1.00 0.00 C ATOM 664 O THR A 47 -7.264 8.270 -3.002 1.00 0.00 O ATOM 665 CB THR A 47 -8.469 7.940 -5.790 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.132 6.734 -5.444 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.540 8.149 -7.303 1.00 0.00 C ATOM 0 H THR A 47 -6.909 6.074 -6.521 1.00 0.00 H new ATOM 0 HA THR A 47 -6.531 8.828 -5.524 1.00 0.00 H new ATOM 0 HB THR A 47 -8.954 8.776 -5.286 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.026 6.083 -6.169 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.583 8.206 -7.614 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.032 9.076 -7.566 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.056 7.314 -7.809 1.00 0.00 H new ATOM 675 N LEU A 48 -6.466 6.304 -3.586 1.00 0.00 N ATOM 676 CA LEU A 48 -6.333 5.850 -2.176 1.00 0.00 C ATOM 677 C LEU A 48 -5.059 6.470 -1.600 1.00 0.00 C ATOM 678 O LEU A 48 -5.096 7.408 -0.828 1.00 0.00 O ATOM 679 CB LEU A 48 -6.256 4.312 -2.195 1.00 0.00 C ATOM 680 CG LEU A 48 -5.447 3.770 -1.014 1.00 0.00 C ATOM 681 CD1 LEU A 48 -5.975 4.359 0.286 1.00 0.00 C ATOM 682 CD2 LEU A 48 -5.589 2.247 -0.972 1.00 0.00 C ATOM 0 H LEU A 48 -6.173 5.620 -4.283 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.176 6.156 -1.556 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.264 3.897 -2.167 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.802 3.982 -3.129 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.399 4.045 -1.133 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.396 3.970 1.123 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.886 5.445 0.256 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.022 4.085 0.411 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -5.016 1.851 -0.134 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.639 1.983 -0.850 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -5.213 1.821 -1.902 1.00 0.00 H new ATOM 694 N THR A 49 -3.940 5.965 -2.004 1.00 0.00 N ATOM 695 CA THR A 49 -2.633 6.507 -1.542 1.00 0.00 C ATOM 696 C THR A 49 -2.530 6.392 -0.028 1.00 0.00 C ATOM 697 O THR A 49 -3.490 6.117 0.643 1.00 0.00 O ATOM 698 CB THR A 49 -2.512 7.973 -1.961 1.00 0.00 C ATOM 699 OG1 THR A 49 -2.998 8.805 -0.920 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.322 8.221 -3.237 1.00 0.00 C ATOM 0 H THR A 49 -3.868 5.180 -2.651 1.00 0.00 H new ATOM 0 HA THR A 49 -1.825 5.934 -1.996 1.00 0.00 H new ATOM 0 HB THR A 49 -1.464 8.204 -2.154 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.973 8.725 -0.865 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.230 9.267 -3.528 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.942 7.587 -4.038 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.370 7.986 -3.054 1.00 0.00 H new ATOM 708 N LEU A 50 -1.364 6.571 0.512 1.00 0.00 N ATOM 709 CA LEU A 50 -1.181 6.451 1.975 1.00 0.00 C ATOM 710 C LEU A 50 -0.989 7.833 2.593 1.00 0.00 C ATOM 711 O LEU A 50 -0.474 8.741 1.971 1.00 0.00 O ATOM 712 CB LEU A 50 0.066 5.606 2.192 1.00 0.00 C ATOM 713 CG LEU A 50 0.480 5.646 3.648 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.657 4.218 4.119 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.804 6.401 3.785 1.00 0.00 C ATOM 0 H LEU A 50 -0.517 6.799 -0.008 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.052 5.993 2.443 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.127 4.577 1.890 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.878 5.976 1.566 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.276 6.154 4.246 1.00 0.00 H new ATOM 0 HD11 LEU A 50 0.956 4.215 5.167 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.284 3.679 4.009 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.427 3.730 3.521 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.100 6.429 4.834 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.574 5.894 3.204 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.682 7.419 3.415 1.00 0.00 H new ATOM 727 N SER A 51 -1.385 7.988 3.824 1.00 0.00 N ATOM 728 CA SER A 51 -1.215 9.286 4.508 1.00 0.00 C ATOM 729 C SER A 51 -0.110 9.108 5.546 1.00 0.00 C ATOM 730 O SER A 51 0.603 10.031 5.886 1.00 0.00 O ATOM 731 CB SER A 51 -2.519 9.686 5.208 1.00 0.00 C ATOM 732 OG SER A 51 -3.003 10.899 4.646 1.00 0.00 O ATOM 0 H SER A 51 -1.823 7.259 4.387 1.00 0.00 H new ATOM 0 HA SER A 51 -0.958 10.067 3.792 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.263 8.897 5.094 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.347 9.811 6.277 1.00 0.00 H new ATOM 0 HG SER A 51 -3.838 11.156 5.091 1.00 0.00 H new ATOM 738 N HIS A 52 0.036 7.906 6.042 1.00 0.00 N ATOM 739 CA HIS A 52 1.092 7.630 7.049 1.00 0.00 C ATOM 740 C HIS A 52 1.458 6.140 7.009 1.00 0.00 C ATOM 741 O HIS A 52 0.597 5.274 6.955 1.00 0.00 O ATOM 742 CB HIS A 52 0.581 8.003 8.442 1.00 0.00 C ATOM 743 CG HIS A 52 -0.569 7.109 8.825 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.550 6.351 9.984 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.786 6.858 8.232 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.716 5.688 10.055 1.00 0.00 C ATOM 747 NE2 HIS A 52 -2.507 5.962 9.017 1.00 0.00 N ATOM 0 H HIS A 52 -0.537 7.102 5.788 1.00 0.00 H new ATOM 0 HA HIS A 52 1.977 8.224 6.823 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.385 7.907 9.171 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.262 9.045 8.454 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.212 6.305 10.661 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.128 7.289 7.303 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.981 5.014 10.856 1.00 0.00 H new ATOM 755 N PHE A 53 2.730 5.833 7.027 1.00 0.00 N ATOM 756 CA PHE A 53 3.155 4.407 6.988 1.00 0.00 C ATOM 757 C PHE A 53 2.903 3.764 8.352 1.00 0.00 C ATOM 758 O PHE A 53 3.497 4.133 9.346 1.00 0.00 O ATOM 759 CB PHE A 53 4.645 4.321 6.665 1.00 0.00 C ATOM 760 CG PHE A 53 4.872 4.658 5.212 1.00 0.00 C ATOM 761 CD1 PHE A 53 4.844 5.992 4.791 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.116 3.636 4.285 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.058 6.306 3.445 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.332 3.950 2.937 1.00 0.00 C ATOM 765 CZ PHE A 53 5.302 5.287 2.517 1.00 0.00 C ATOM 0 H PHE A 53 3.491 6.511 7.067 1.00 0.00 H new ATOM 0 HA PHE A 53 2.584 3.884 6.220 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.204 5.009 7.299 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.016 3.318 6.878 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.657 6.780 5.506 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.138 2.606 4.610 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.035 7.336 3.121 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.521 3.163 2.222 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.467 5.531 1.478 1.00 0.00 H new ATOM 775 N GLY A 54 2.023 2.809 8.404 1.00 0.00 N ATOM 776 CA GLY A 54 1.715 2.138 9.683 1.00 0.00 C ATOM 777 C GLY A 54 0.225 1.826 9.710 1.00 0.00 C ATOM 778 O GLY A 54 -0.495 2.091 8.768 1.00 0.00 O ATOM 0 H GLY A 54 1.499 2.463 7.600 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.297 1.222 9.781 1.00 0.00 H new ATOM 0 HA3 GLY A 54 1.985 2.778 10.523 1.00 0.00 H new ATOM 782 N LYS A 55 -0.242 1.285 10.783 1.00 0.00 N ATOM 783 CA LYS A 55 -1.651 0.969 10.913 1.00 0.00 C ATOM 784 C LYS A 55 -2.391 2.258 11.283 1.00 0.00 C ATOM 785 O LYS A 55 -1.826 3.171 11.853 1.00 0.00 O ATOM 786 CB LYS A 55 -1.754 -0.069 12.020 1.00 0.00 C ATOM 787 CG LYS A 55 -3.163 -0.100 12.520 1.00 0.00 C ATOM 788 CD LYS A 55 -3.619 -1.547 12.734 1.00 0.00 C ATOM 789 CE LYS A 55 -3.053 -2.068 14.057 1.00 0.00 C ATOM 790 NZ LYS A 55 -2.917 -3.551 13.991 1.00 0.00 N ATOM 0 H LYS A 55 0.324 1.045 11.597 1.00 0.00 H new ATOM 0 HA LYS A 55 -2.090 0.576 9.996 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.465 -1.051 11.645 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.070 0.176 12.833 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -3.236 0.454 13.456 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -3.821 0.394 11.805 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -4.708 -1.599 12.746 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.279 -2.173 11.909 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.083 -1.612 14.254 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -3.710 -1.789 14.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -2.532 -3.905 14.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -3.850 -3.978 13.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -2.274 -3.806 13.215 1.00 0.00 H new ATOM 804 N CYS A 56 -3.629 2.356 10.913 1.00 0.00 N ATOM 805 CA CYS A 56 -4.398 3.596 11.177 1.00 0.00 C ATOM 806 C CYS A 56 -4.966 3.559 12.596 1.00 0.00 C ATOM 807 O CYS A 56 -5.605 4.523 12.984 1.00 0.00 O ATOM 808 CB CYS A 56 -5.545 3.713 10.162 1.00 0.00 C ATOM 809 SG CYS A 56 -5.133 2.860 8.602 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.753 2.565 13.272 1.00 0.00 O ATOM 0 H CYS A 56 -4.149 1.621 10.433 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.739 4.458 11.079 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -6.454 3.285 10.585 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.751 4.764 9.962 1.00 0.00 H new