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 51 SER OG : rot 83:sc= -3.08! USER MOD Set 1.2: A 52 HIS :FLIP no HE2:sc= -9.3! C(o=-22!,f=-12!) USER MOD Set 2.1: A 33 ASN : amide:sc= -2.22! C(o=-2.3!,f=-9.5!) USER MOD Set 2.2: A 36 ASN :FLIP amide:sc= -0.101 F(o=-3,f=-2.3) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 36:sc= 0.832 USER MOD Single : A 11 TYR OH : rot 180:sc= -1.63! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.53! C(o=-1.5!,f=-1.3!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -9:sc= 0.528 USER MOD Single : A 31 TYR OH : rot 114:sc= -8.74! USER MOD Single : A 34 LYS NZ :NH3+ -131:sc= -0.0293 (180deg=-0.518) USER MOD Single : A 39 ASN : amide:sc= -1.25 K(o=-1.2,f=-5.9!) USER MOD Single : A 44 SER OG : rot -46:sc= 0.473 USER MOD Single : A 45 ASN : amide:sc= -0.509 X(o=-0.51,f=-0.22) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 5.974 7.895 0.536 1.00 0.00 N ATOM 59 CA SER A 5 5.058 7.601 -0.601 1.00 0.00 C ATOM 60 C SER A 5 5.660 6.479 -1.447 1.00 0.00 C ATOM 61 O SER A 5 6.846 6.455 -1.707 1.00 0.00 O ATOM 62 CB SER A 5 4.887 8.857 -1.458 1.00 0.00 C ATOM 63 OG SER A 5 4.655 8.476 -2.808 1.00 0.00 O ATOM 0 HA SER A 5 4.084 7.292 -0.221 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.053 9.453 -1.088 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.779 9.481 -1.392 1.00 0.00 H new ATOM 0 HG SER A 5 4.543 9.278 -3.360 1.00 0.00 H new ATOM 69 N VAL A 6 4.857 5.542 -1.874 1.00 0.00 N ATOM 70 CA VAL A 6 5.399 4.421 -2.692 1.00 0.00 C ATOM 71 C VAL A 6 4.772 4.444 -4.087 1.00 0.00 C ATOM 72 O VAL A 6 3.767 5.087 -4.319 1.00 0.00 O ATOM 73 CB VAL A 6 5.072 3.090 -2.010 1.00 0.00 C ATOM 74 CG1 VAL A 6 5.698 1.942 -2.804 1.00 0.00 C ATOM 75 CG2 VAL A 6 5.639 3.094 -0.590 1.00 0.00 C ATOM 0 H VAL A 6 3.854 5.505 -1.693 1.00 0.00 H new ATOM 0 HA VAL A 6 6.480 4.533 -2.782 1.00 0.00 H new ATOM 0 HB VAL A 6 3.991 2.958 -1.971 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.465 0.994 -2.318 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.296 1.939 -3.817 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.779 2.074 -2.843 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.407 2.147 -0.103 1.00 0.00 H new ATOM 0 HG22 VAL A 6 6.720 3.226 -0.630 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.195 3.912 -0.023 1.00 0.00 H new ATOM 85 N ASP A 7 5.358 3.739 -5.016 1.00 0.00 N ATOM 86 CA ASP A 7 4.802 3.709 -6.397 1.00 0.00 C ATOM 87 C ASP A 7 4.183 2.334 -6.656 1.00 0.00 C ATOM 88 O ASP A 7 4.407 1.395 -5.919 1.00 0.00 O ATOM 89 CB ASP A 7 5.924 3.962 -7.407 1.00 0.00 C ATOM 90 CG ASP A 7 5.389 3.764 -8.826 1.00 0.00 C ATOM 91 OD1 ASP A 7 4.442 4.447 -9.181 1.00 0.00 O ATOM 92 OD2 ASP A 7 5.934 2.933 -9.534 1.00 0.00 O ATOM 0 H ASP A 7 6.200 3.181 -4.877 1.00 0.00 H new ATOM 0 HA ASP A 7 4.041 4.482 -6.504 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.310 4.975 -7.291 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.754 3.281 -7.222 1.00 0.00 H new ATOM 97 N CYS A 8 3.406 2.207 -7.695 1.00 0.00 N ATOM 98 CA CYS A 8 2.774 0.891 -7.994 1.00 0.00 C ATOM 99 C CYS A 8 2.697 0.696 -9.511 1.00 0.00 C ATOM 100 O CYS A 8 1.646 0.432 -10.060 1.00 0.00 O ATOM 101 CB CYS A 8 1.362 0.856 -7.401 1.00 0.00 C ATOM 102 SG CYS A 8 1.404 1.467 -5.696 1.00 0.00 S ATOM 0 H CYS A 8 3.181 2.956 -8.350 1.00 0.00 H new ATOM 0 HA CYS A 8 3.371 0.092 -7.555 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.689 1.469 -8.001 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.972 -0.162 -7.424 1.00 0.00 H new ATOM 107 N SER A 9 3.804 0.823 -10.194 1.00 0.00 N ATOM 108 CA SER A 9 3.791 0.646 -11.676 1.00 0.00 C ATOM 109 C SER A 9 3.900 -0.840 -12.022 1.00 0.00 C ATOM 110 O SER A 9 3.961 -1.218 -13.175 1.00 0.00 O ATOM 111 CB SER A 9 4.967 1.406 -12.293 1.00 0.00 C ATOM 112 OG SER A 9 5.460 0.679 -13.411 1.00 0.00 O ATOM 0 H SER A 9 4.715 1.041 -9.791 1.00 0.00 H new ATOM 0 HA SER A 9 2.856 1.038 -12.076 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.649 2.402 -12.603 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.757 1.539 -11.554 1.00 0.00 H new ATOM 0 HG SER A 9 4.712 0.251 -13.878 1.00 0.00 H new ATOM 118 N GLU A 10 3.919 -1.681 -11.033 1.00 0.00 N ATOM 119 CA GLU A 10 4.019 -3.148 -11.293 1.00 0.00 C ATOM 120 C GLU A 10 2.870 -3.873 -10.584 1.00 0.00 C ATOM 121 O GLU A 10 2.668 -5.059 -10.757 1.00 0.00 O ATOM 122 CB GLU A 10 5.356 -3.669 -10.763 1.00 0.00 C ATOM 123 CG GLU A 10 5.414 -3.476 -9.247 1.00 0.00 C ATOM 124 CD GLU A 10 6.459 -2.411 -8.906 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.283 -1.279 -9.327 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.419 -2.746 -8.230 1.00 0.00 O ATOM 0 H GLU A 10 3.870 -1.419 -10.048 1.00 0.00 H new ATOM 0 HA GLU A 10 3.956 -3.332 -12.366 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.471 -4.724 -11.011 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.180 -3.138 -11.240 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.436 -3.175 -8.871 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.667 -4.418 -8.760 1.00 0.00 H new ATOM 133 N TYR A 11 2.117 -3.167 -9.786 1.00 0.00 N ATOM 134 CA TYR A 11 0.986 -3.790 -9.062 1.00 0.00 C ATOM 135 C TYR A 11 -0.223 -3.862 -10.004 1.00 0.00 C ATOM 136 O TYR A 11 -0.220 -3.254 -11.057 1.00 0.00 O ATOM 137 CB TYR A 11 0.693 -2.921 -7.834 1.00 0.00 C ATOM 138 CG TYR A 11 1.668 -3.291 -6.735 1.00 0.00 C ATOM 139 CD1 TYR A 11 2.909 -2.647 -6.667 1.00 0.00 C ATOM 140 CD2 TYR A 11 1.339 -4.278 -5.791 1.00 0.00 C ATOM 141 CE1 TYR A 11 3.821 -2.982 -5.660 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.257 -4.614 -4.781 1.00 0.00 C ATOM 143 CZ TYR A 11 3.496 -3.966 -4.719 1.00 0.00 C ATOM 144 OH TYR A 11 4.399 -4.296 -3.728 1.00 0.00 O ATOM 0 H TYR A 11 2.244 -2.171 -9.606 1.00 0.00 H new ATOM 0 HA TYR A 11 1.218 -4.804 -8.737 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.790 -1.865 -8.086 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.332 -3.075 -7.498 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.163 -1.890 -7.394 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.383 -4.778 -5.841 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.776 -2.481 -5.609 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.006 -5.372 -4.053 1.00 0.00 H new ATOM 0 HH TYR A 11 4.017 -4.996 -3.157 1.00 0.00 H new ATOM 154 N PRO A 12 -1.208 -4.623 -9.612 1.00 0.00 N ATOM 155 CA PRO A 12 -1.209 -5.357 -8.341 1.00 0.00 C ATOM 156 C PRO A 12 -0.560 -6.733 -8.507 1.00 0.00 C ATOM 157 O PRO A 12 -0.219 -7.145 -9.597 1.00 0.00 O ATOM 158 CB PRO A 12 -2.704 -5.482 -8.019 1.00 0.00 C ATOM 159 CG PRO A 12 -3.463 -5.316 -9.370 1.00 0.00 C ATOM 160 CD PRO A 12 -2.426 -4.837 -10.406 1.00 0.00 C ATOM 0 HA PRO A 12 -0.642 -4.862 -7.553 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.924 -6.449 -7.567 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.012 -4.719 -7.305 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.912 -6.260 -9.680 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.274 -4.594 -9.272 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.268 -5.581 -11.187 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.748 -3.920 -10.899 1.00 0.00 H new ATOM 168 N LYS A 13 -0.376 -7.436 -7.423 1.00 0.00 N ATOM 169 CA LYS A 13 0.265 -8.779 -7.500 1.00 0.00 C ATOM 170 C LYS A 13 -0.621 -9.809 -6.785 1.00 0.00 C ATOM 171 O LYS A 13 -1.198 -9.513 -5.757 1.00 0.00 O ATOM 172 CB LYS A 13 1.636 -8.725 -6.815 1.00 0.00 C ATOM 173 CG LYS A 13 2.192 -7.299 -6.874 1.00 0.00 C ATOM 174 CD LYS A 13 3.649 -7.301 -6.407 1.00 0.00 C ATOM 175 CE LYS A 13 4.574 -7.351 -7.624 1.00 0.00 C ATOM 176 NZ LYS A 13 5.719 -8.263 -7.340 1.00 0.00 N ATOM 0 H LYS A 13 -0.643 -7.137 -6.485 1.00 0.00 H new ATOM 0 HA LYS A 13 0.388 -9.067 -8.544 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.547 -9.047 -5.778 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.324 -9.414 -7.305 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.125 -6.913 -7.891 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.597 -6.639 -6.243 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.854 -6.408 -5.817 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.834 -8.159 -5.761 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.024 -7.701 -8.498 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.940 -6.351 -7.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.349 -8.298 -8.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.248 -7.910 -6.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.360 -9.218 -7.138 1.00 0.00 H new ATOM 190 N PRO A 14 -0.707 -10.990 -7.354 1.00 0.00 N ATOM 191 CA PRO A 14 -1.523 -12.086 -6.795 1.00 0.00 C ATOM 192 C PRO A 14 -0.787 -12.782 -5.646 1.00 0.00 C ATOM 193 O PRO A 14 -1.155 -13.857 -5.215 1.00 0.00 O ATOM 194 CB PRO A 14 -1.705 -13.036 -7.979 1.00 0.00 C ATOM 195 CG PRO A 14 -0.544 -12.740 -8.957 1.00 0.00 C ATOM 196 CD PRO A 14 -0.016 -11.337 -8.617 1.00 0.00 C ATOM 0 HA PRO A 14 -2.469 -11.741 -6.378 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.681 -14.075 -7.651 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.669 -12.876 -8.461 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.246 -13.484 -8.855 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.890 -12.782 -9.990 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.067 -11.338 -8.492 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.246 -10.622 -9.407 1.00 0.00 H new ATOM 204 N ALA A 15 0.244 -12.169 -5.149 1.00 0.00 N ATOM 205 CA ALA A 15 1.014 -12.773 -4.025 1.00 0.00 C ATOM 206 C ALA A 15 1.749 -11.661 -3.274 1.00 0.00 C ATOM 207 O ALA A 15 2.746 -11.142 -3.736 1.00 0.00 O ATOM 208 CB ALA A 15 2.027 -13.779 -4.575 1.00 0.00 C ATOM 0 H ALA A 15 0.592 -11.267 -5.474 1.00 0.00 H new ATOM 0 HA ALA A 15 0.333 -13.289 -3.348 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.588 -14.218 -3.750 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.501 -14.566 -5.116 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.714 -13.271 -5.251 1.00 0.00 H new ATOM 214 N CYS A 16 1.261 -11.284 -2.125 1.00 0.00 N ATOM 215 CA CYS A 16 1.928 -10.199 -1.353 1.00 0.00 C ATOM 216 C CYS A 16 3.108 -10.773 -0.570 1.00 0.00 C ATOM 217 O CYS A 16 3.090 -11.912 -0.146 1.00 0.00 O ATOM 218 CB CYS A 16 0.926 -9.575 -0.377 1.00 0.00 C ATOM 219 SG CYS A 16 -0.369 -8.728 -1.313 1.00 0.00 S ATOM 0 H CYS A 16 0.429 -11.680 -1.687 1.00 0.00 H new ATOM 0 HA CYS A 16 2.289 -9.437 -2.044 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.488 -10.347 0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.433 -8.871 0.283 1.00 0.00 H new ATOM 224 N THR A 17 4.134 -9.990 -0.368 1.00 0.00 N ATOM 225 CA THR A 17 5.309 -10.490 0.396 1.00 0.00 C ATOM 226 C THR A 17 4.833 -10.982 1.761 1.00 0.00 C ATOM 227 O THR A 17 3.652 -11.162 1.985 1.00 0.00 O ATOM 228 CB THR A 17 6.320 -9.355 0.583 1.00 0.00 C ATOM 229 OG1 THR A 17 5.815 -8.426 1.533 1.00 0.00 O ATOM 230 CG2 THR A 17 6.547 -8.648 -0.754 1.00 0.00 C ATOM 0 H THR A 17 4.207 -9.028 -0.699 1.00 0.00 H new ATOM 0 HA THR A 17 5.786 -11.306 -0.147 1.00 0.00 H new ATOM 0 HB THR A 17 7.265 -9.763 0.941 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.461 -7.699 1.655 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.267 -7.840 -0.621 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.933 -9.362 -1.482 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.603 -8.238 -1.113 1.00 0.00 H new ATOM 238 N LEU A 18 5.730 -11.203 2.678 1.00 0.00 N ATOM 239 CA LEU A 18 5.298 -11.684 4.018 1.00 0.00 C ATOM 240 C LEU A 18 5.678 -10.657 5.084 1.00 0.00 C ATOM 241 O LEU A 18 5.012 -10.527 6.092 1.00 0.00 O ATOM 242 CB LEU A 18 5.965 -13.028 4.325 1.00 0.00 C ATOM 243 CG LEU A 18 7.484 -12.853 4.370 1.00 0.00 C ATOM 244 CD1 LEU A 18 8.034 -13.508 5.637 1.00 0.00 C ATOM 245 CD2 LEU A 18 8.108 -13.519 3.141 1.00 0.00 C ATOM 0 H LEU A 18 6.735 -11.073 2.560 1.00 0.00 H new ATOM 0 HA LEU A 18 4.216 -11.815 4.021 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.606 -13.413 5.279 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.696 -13.760 3.564 1.00 0.00 H new ATOM 0 HG LEU A 18 7.729 -11.791 4.374 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.116 -13.384 5.670 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.588 -13.037 6.513 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.791 -14.570 5.632 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.191 -13.396 3.171 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.864 -14.581 3.139 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.715 -13.055 2.237 1.00 0.00 H new ATOM 257 N GLU A 19 6.730 -9.915 4.871 1.00 0.00 N ATOM 258 CA GLU A 19 7.119 -8.894 5.881 1.00 0.00 C ATOM 259 C GLU A 19 5.886 -8.054 6.210 1.00 0.00 C ATOM 260 O GLU A 19 5.156 -7.644 5.329 1.00 0.00 O ATOM 261 CB GLU A 19 8.221 -7.999 5.311 1.00 0.00 C ATOM 262 CG GLU A 19 9.538 -8.776 5.274 1.00 0.00 C ATOM 263 CD GLU A 19 9.991 -8.944 3.823 1.00 0.00 C ATOM 264 OE1 GLU A 19 10.136 -7.937 3.149 1.00 0.00 O ATOM 265 OE2 GLU A 19 10.186 -10.075 3.411 1.00 0.00 O ATOM 0 H GLU A 19 7.331 -9.971 4.049 1.00 0.00 H new ATOM 0 HA GLU A 19 7.494 -9.378 6.783 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.953 -7.668 4.308 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.331 -7.104 5.923 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.301 -8.247 5.845 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.410 -9.752 5.741 1.00 0.00 H new ATOM 272 N TYR A 20 5.624 -7.808 7.465 1.00 0.00 N ATOM 273 CA TYR A 20 4.414 -7.015 7.809 1.00 0.00 C ATOM 274 C TYR A 20 4.737 -5.523 7.873 1.00 0.00 C ATOM 275 O TYR A 20 4.951 -4.963 8.931 1.00 0.00 O ATOM 276 CB TYR A 20 3.847 -7.466 9.155 1.00 0.00 C ATOM 277 CG TYR A 20 2.517 -6.781 9.385 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.569 -6.711 8.350 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.231 -6.214 10.632 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.340 -6.073 8.566 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.002 -5.576 10.847 1.00 0.00 C ATOM 282 CZ TYR A 20 0.058 -5.506 9.815 1.00 0.00 C ATOM 283 OH TYR A 20 -1.152 -4.878 10.031 1.00 0.00 O ATOM 0 H TYR A 20 6.188 -8.118 8.256 1.00 0.00 H new ATOM 0 HA TYR A 20 3.674 -7.183 7.027 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.720 -8.548 9.166 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.542 -7.219 9.958 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.788 -7.149 7.387 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.958 -6.268 11.429 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.388 -6.019 7.770 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.783 -5.138 11.809 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.186 -4.541 10.951 1.00 0.00 H new ATOM 293 N ARG A 21 4.726 -4.872 6.746 1.00 0.00 N ATOM 294 CA ARG A 21 4.971 -3.405 6.709 1.00 0.00 C ATOM 295 C ARG A 21 3.650 -2.757 6.288 1.00 0.00 C ATOM 296 O ARG A 21 3.474 -2.408 5.138 1.00 0.00 O ATOM 297 CB ARG A 21 6.062 -3.085 5.687 1.00 0.00 C ATOM 298 CG ARG A 21 7.185 -4.117 5.803 1.00 0.00 C ATOM 299 CD ARG A 21 8.538 -3.413 5.691 1.00 0.00 C ATOM 300 NE ARG A 21 8.951 -3.355 4.260 1.00 0.00 N ATOM 301 CZ ARG A 21 10.212 -3.242 3.949 1.00 0.00 C ATOM 302 NH1 ARG A 21 10.974 -2.408 4.604 1.00 0.00 N ATOM 303 NH2 ARG A 21 10.714 -3.963 2.983 1.00 0.00 N ATOM 0 H ARG A 21 4.555 -5.300 5.836 1.00 0.00 H new ATOM 0 HA ARG A 21 5.302 -3.032 7.678 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.646 -3.095 4.679 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.455 -2.083 5.859 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.114 -4.642 6.756 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.087 -4.867 5.018 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.471 -2.406 6.102 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.287 -3.947 6.275 1.00 0.00 H new ATOM 0 HE ARG A 21 8.247 -3.404 3.524 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.583 -1.845 5.359 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.961 -2.320 4.361 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.119 -4.615 2.471 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.701 -3.874 2.740 1.00 0.00 H new ATOM 317 N PRO A 22 2.745 -2.670 7.236 1.00 0.00 N ATOM 318 CA PRO A 22 1.378 -2.141 7.020 1.00 0.00 C ATOM 319 C PRO A 22 1.330 -0.675 6.665 1.00 0.00 C ATOM 320 O PRO A 22 1.752 0.160 7.420 1.00 0.00 O ATOM 321 CB PRO A 22 0.681 -2.365 8.369 1.00 0.00 C ATOM 322 CG PRO A 22 1.802 -2.530 9.412 1.00 0.00 C ATOM 323 CD PRO A 22 3.019 -3.054 8.638 1.00 0.00 C ATOM 0 HA PRO A 22 0.910 -2.643 6.174 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.038 -1.521 8.619 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.046 -3.251 8.337 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.027 -1.581 9.898 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.507 -3.228 10.196 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.945 -2.607 9.000 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.124 -4.134 8.743 1.00 0.00 H new ATOM 331 N LEU A 23 0.758 -0.351 5.542 1.00 0.00 N ATOM 332 CA LEU A 23 0.618 1.069 5.191 1.00 0.00 C ATOM 333 C LEU A 23 -0.853 1.430 5.461 1.00 0.00 C ATOM 334 O LEU A 23 -1.697 0.561 5.468 1.00 0.00 O ATOM 335 CB LEU A 23 0.979 1.213 3.715 1.00 0.00 C ATOM 336 CG LEU A 23 2.397 0.698 3.506 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.643 0.516 2.014 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.399 1.697 4.079 1.00 0.00 C ATOM 0 H LEU A 23 0.385 -1.012 4.860 1.00 0.00 H new ATOM 0 HA LEU A 23 1.266 1.731 5.765 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.278 0.651 3.098 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.907 2.257 3.409 1.00 0.00 H new ATOM 0 HG LEU A 23 2.521 -0.257 4.017 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.656 0.147 1.855 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.928 -0.202 1.612 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.521 1.472 1.506 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.412 1.324 3.927 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.286 2.656 3.574 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.216 1.825 5.146 1.00 0.00 H new ATOM 350 N CYS A 24 -1.197 2.672 5.694 1.00 0.00 N ATOM 351 CA CYS A 24 -2.648 2.974 5.954 1.00 0.00 C ATOM 352 C CYS A 24 -3.177 3.947 4.894 1.00 0.00 C ATOM 353 O CYS A 24 -2.497 4.851 4.472 1.00 0.00 O ATOM 354 CB CYS A 24 -2.829 3.574 7.359 1.00 0.00 C ATOM 355 SG CYS A 24 -4.504 4.239 7.538 1.00 0.00 S ATOM 0 H CYS A 24 -0.563 3.471 5.717 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.214 2.044 5.899 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.649 2.810 8.115 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.096 4.364 7.523 1.00 0.00 H new ATOM 360 N GLY A 25 -4.381 3.763 4.428 1.00 0.00 N ATOM 361 CA GLY A 25 -4.907 4.692 3.383 1.00 0.00 C ATOM 362 C GLY A 25 -5.816 5.746 3.991 1.00 0.00 C ATOM 363 O GLY A 25 -6.489 5.522 4.974 1.00 0.00 O ATOM 0 H GLY A 25 -5.018 3.021 4.719 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.075 5.177 2.872 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.456 4.125 2.631 1.00 0.00 H new ATOM 367 N SER A 26 -5.801 6.919 3.411 1.00 0.00 N ATOM 368 CA SER A 26 -6.624 8.044 3.939 1.00 0.00 C ATOM 369 C SER A 26 -8.055 7.575 4.241 1.00 0.00 C ATOM 370 O SER A 26 -8.771 8.206 4.992 1.00 0.00 O ATOM 371 CB SER A 26 -6.668 9.165 2.896 1.00 0.00 C ATOM 372 OG SER A 26 -7.355 10.287 3.437 1.00 0.00 O ATOM 0 H SER A 26 -5.247 7.146 2.585 1.00 0.00 H new ATOM 0 HA SER A 26 -6.174 8.406 4.863 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.656 9.449 2.608 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.171 8.817 1.993 1.00 0.00 H new ATOM 0 HG SER A 26 -7.383 11.006 2.771 1.00 0.00 H new ATOM 378 N ASP A 27 -8.483 6.482 3.664 1.00 0.00 N ATOM 379 CA ASP A 27 -9.869 5.995 3.928 1.00 0.00 C ATOM 380 C ASP A 27 -9.869 5.087 5.159 1.00 0.00 C ATOM 381 O ASP A 27 -10.710 4.223 5.308 1.00 0.00 O ATOM 382 CB ASP A 27 -10.381 5.211 2.716 1.00 0.00 C ATOM 383 CG ASP A 27 -9.300 4.237 2.243 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.429 3.918 3.036 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.361 3.827 1.095 1.00 0.00 O ATOM 0 H ASP A 27 -7.935 5.908 3.024 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.521 6.850 4.107 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.287 4.665 2.979 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.645 5.897 1.911 1.00 0.00 H new ATOM 390 N ASN A 28 -8.932 5.280 6.043 1.00 0.00 N ATOM 391 CA ASN A 28 -8.871 4.437 7.268 1.00 0.00 C ATOM 392 C ASN A 28 -8.821 2.961 6.871 1.00 0.00 C ATOM 393 O ASN A 28 -9.140 2.085 7.649 1.00 0.00 O ATOM 394 CB ASN A 28 -10.107 4.703 8.131 1.00 0.00 C ATOM 395 CG ASN A 28 -10.114 3.751 9.327 1.00 0.00 C ATOM 396 OD1 ASN A 28 -9.319 3.890 10.236 1.00 0.00 O ATOM 397 ND2 ASN A 28 -10.986 2.782 9.367 1.00 0.00 N ATOM 0 H ASN A 28 -8.202 5.989 5.969 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.975 4.684 7.838 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.106 5.737 8.477 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.012 4.566 7.539 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -11.001 2.141 10.161 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.653 2.665 8.605 1.00 0.00 H new ATOM 404 N LYS A 29 -8.406 2.676 5.668 1.00 0.00 N ATOM 405 CA LYS A 29 -8.320 1.258 5.229 1.00 0.00 C ATOM 406 C LYS A 29 -6.871 0.795 5.353 1.00 0.00 C ATOM 407 O LYS A 29 -6.041 1.086 4.515 1.00 0.00 O ATOM 408 CB LYS A 29 -8.764 1.138 3.771 1.00 0.00 C ATOM 409 CG LYS A 29 -9.169 -0.309 3.481 1.00 0.00 C ATOM 410 CD LYS A 29 -9.872 -0.383 2.125 1.00 0.00 C ATOM 411 CE LYS A 29 -10.172 -1.844 1.786 1.00 0.00 C ATOM 412 NZ LYS A 29 -9.664 -2.152 0.419 1.00 0.00 N ATOM 0 H LYS A 29 -8.123 3.365 4.971 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.968 0.641 5.851 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.602 1.808 3.578 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.955 1.441 3.107 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.288 -0.951 3.481 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.831 -0.676 4.266 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.797 0.193 2.151 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.243 0.059 1.352 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.702 -2.502 2.517 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.245 -2.027 1.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.868 -3.145 0.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.132 -1.533 -0.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.637 -1.993 0.386 1.00 0.00 H new ATOM 426 N THR A 30 -6.556 0.085 6.397 1.00 0.00 N ATOM 427 CA THR A 30 -5.156 -0.383 6.577 1.00 0.00 C ATOM 428 C THR A 30 -4.858 -1.511 5.598 1.00 0.00 C ATOM 429 O THR A 30 -5.528 -2.525 5.581 1.00 0.00 O ATOM 430 CB THR A 30 -4.954 -0.911 7.999 1.00 0.00 C ATOM 431 OG1 THR A 30 -5.215 0.123 8.935 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.509 -1.397 8.157 1.00 0.00 C ATOM 0 H THR A 30 -7.206 -0.191 7.133 1.00 0.00 H new ATOM 0 HA THR A 30 -4.486 0.458 6.397 1.00 0.00 H new ATOM 0 HB THR A 30 -5.640 -1.739 8.181 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.330 0.973 8.460 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.361 -1.774 9.169 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.313 -2.194 7.440 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.824 -0.569 7.974 1.00 0.00 H new ATOM 440 N TYR A 31 -3.844 -1.359 4.799 1.00 0.00 N ATOM 441 CA TYR A 31 -3.489 -2.432 3.850 1.00 0.00 C ATOM 442 C TYR A 31 -2.352 -3.259 4.479 1.00 0.00 C ATOM 443 O TYR A 31 -1.272 -2.755 4.728 1.00 0.00 O ATOM 444 CB TYR A 31 -3.058 -1.836 2.502 1.00 0.00 C ATOM 445 CG TYR A 31 -3.052 -0.324 2.524 1.00 0.00 C ATOM 446 CD1 TYR A 31 -1.915 0.294 2.951 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.140 0.445 2.064 1.00 0.00 C ATOM 448 CE1 TYR A 31 -1.828 1.694 2.941 1.00 0.00 C ATOM 449 CE2 TYR A 31 -4.050 1.839 2.038 1.00 0.00 C ATOM 450 CZ TYR A 31 -2.889 2.460 2.482 1.00 0.00 C ATOM 451 OH TYR A 31 -2.759 3.826 2.422 1.00 0.00 O ATOM 0 H TYR A 31 -3.246 -0.533 4.766 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.350 -3.072 3.658 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.062 -2.198 2.248 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.733 -2.184 1.720 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.079 -0.295 3.298 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.044 -0.044 1.731 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.929 2.178 3.293 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.878 2.430 1.675 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.779 4.116 1.486 1.00 0.00 H new ATOM 461 N GLY A 32 -2.635 -4.519 4.771 1.00 0.00 N ATOM 462 CA GLY A 32 -1.654 -5.450 5.430 1.00 0.00 C ATOM 463 C GLY A 32 -0.236 -4.912 5.354 1.00 0.00 C ATOM 464 O GLY A 32 0.420 -4.711 6.355 1.00 0.00 O ATOM 0 H GLY A 32 -3.538 -4.949 4.571 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.933 -5.595 6.474 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.699 -6.427 4.949 1.00 0.00 H new ATOM 468 N ASN A 33 0.243 -4.678 4.176 1.00 0.00 N ATOM 469 CA ASN A 33 1.619 -4.147 4.036 1.00 0.00 C ATOM 470 C ASN A 33 1.799 -3.533 2.657 1.00 0.00 C ATOM 471 O ASN A 33 0.852 -3.305 1.936 1.00 0.00 O ATOM 472 CB ASN A 33 2.650 -5.263 4.255 1.00 0.00 C ATOM 473 CG ASN A 33 2.197 -6.561 3.582 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.023 -6.868 3.542 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.097 -7.347 3.053 1.00 0.00 N ATOM 0 H ASN A 33 -0.257 -4.831 3.300 1.00 0.00 H new ATOM 0 HA ASN A 33 1.776 -3.378 4.792 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.615 -4.957 3.852 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.789 -5.431 5.323 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.813 -8.219 2.606 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.083 -7.089 3.087 1.00 0.00 H new ATOM 482 N LYS A 34 3.010 -3.235 2.305 1.00 0.00 N ATOM 483 CA LYS A 34 3.288 -2.606 1.002 1.00 0.00 C ATOM 484 C LYS A 34 2.433 -3.223 -0.119 1.00 0.00 C ATOM 485 O LYS A 34 1.774 -2.519 -0.852 1.00 0.00 O ATOM 486 CB LYS A 34 4.783 -2.767 0.718 1.00 0.00 C ATOM 487 CG LYS A 34 5.064 -4.080 -0.021 1.00 0.00 C ATOM 488 CD LYS A 34 6.552 -4.162 -0.367 1.00 0.00 C ATOM 489 CE LYS A 34 6.785 -3.572 -1.758 1.00 0.00 C ATOM 490 NZ LYS A 34 7.255 -2.164 -1.627 1.00 0.00 N ATOM 0 H LYS A 34 3.834 -3.406 2.881 1.00 0.00 H new ATOM 0 HA LYS A 34 3.024 -1.549 1.036 1.00 0.00 H new ATOM 0 HB2 LYS A 34 5.136 -1.927 0.120 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.339 -2.747 1.655 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.777 -4.928 0.601 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.465 -4.134 -0.930 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.139 -3.618 0.373 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.886 -5.199 -0.340 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.524 -4.165 -2.297 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.863 -3.607 -2.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.696 -1.552 -2.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.139 -1.849 -0.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.259 -2.107 -1.893 1.00 0.00 H new ATOM 504 N CYS A 35 2.443 -4.518 -0.276 1.00 0.00 N ATOM 505 CA CYS A 35 1.640 -5.137 -1.364 1.00 0.00 C ATOM 506 C CYS A 35 0.160 -4.794 -1.190 1.00 0.00 C ATOM 507 O CYS A 35 -0.482 -4.310 -2.102 1.00 0.00 O ATOM 508 CB CYS A 35 1.824 -6.655 -1.335 1.00 0.00 C ATOM 509 SG CYS A 35 0.649 -7.428 -2.475 1.00 0.00 S ATOM 0 H CYS A 35 2.972 -5.172 0.301 1.00 0.00 H new ATOM 0 HA CYS A 35 1.981 -4.747 -2.323 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.845 -6.914 -1.617 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.668 -7.032 -0.324 1.00 0.00 H new ATOM 514 N ASN A 36 -0.396 -5.044 -0.037 1.00 0.00 N ATOM 515 CA ASN A 36 -1.841 -4.731 0.166 1.00 0.00 C ATOM 516 C ASN A 36 -2.075 -3.250 -0.078 1.00 0.00 C ATOM 517 O ASN A 36 -3.185 -2.823 -0.332 1.00 0.00 O ATOM 518 CB ASN A 36 -2.265 -5.036 1.602 1.00 0.00 C ATOM 519 CG ASN A 36 -2.277 -6.551 1.834 1.00 0.00 C ATOM 520 OD1 ASN A 36 -1.154 -7.199 1.976 1.00 0.00 O flip ATOM 521 ND2 ASN A 36 -3.331 -7.155 1.886 1.00 0.00 N flip ATOM 0 H ASN A 36 0.082 -5.448 0.768 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.420 -5.341 -0.528 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.579 -4.558 2.302 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.255 -4.623 1.793 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -4.212 -6.653 1.776 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -3.334 -8.163 2.040 1.00 0.00 H new ATOM 528 N PHE A 37 -1.052 -2.448 0.020 1.00 0.00 N ATOM 529 CA PHE A 37 -1.261 -1.000 -0.185 1.00 0.00 C ATOM 530 C PHE A 37 -1.326 -0.686 -1.666 1.00 0.00 C ATOM 531 O PHE A 37 -2.336 -0.256 -2.187 1.00 0.00 O ATOM 532 CB PHE A 37 -0.127 -0.176 0.438 1.00 0.00 C ATOM 533 CG PHE A 37 -0.395 1.263 0.119 1.00 0.00 C ATOM 534 CD1 PHE A 37 -1.696 1.729 0.199 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.632 2.113 -0.265 1.00 0.00 C ATOM 536 CE1 PHE A 37 -1.999 3.052 -0.097 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.348 3.451 -0.571 1.00 0.00 C ATOM 538 CZ PHE A 37 -0.974 3.924 -0.487 1.00 0.00 C ATOM 0 H PHE A 37 -0.095 -2.733 0.230 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.201 -0.736 0.300 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.088 -0.330 1.516 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.838 -0.485 0.037 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.486 1.055 0.496 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.646 1.745 -0.328 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.017 3.406 -0.027 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.143 4.118 -0.871 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.198 4.954 -0.722 1.00 0.00 H new ATOM 548 N CYS A 38 -0.249 -0.897 -2.335 1.00 0.00 N ATOM 549 CA CYS A 38 -0.209 -0.614 -3.792 1.00 0.00 C ATOM 550 C CYS A 38 -1.473 -1.177 -4.421 1.00 0.00 C ATOM 551 O CYS A 38 -1.939 -0.689 -5.422 1.00 0.00 O ATOM 552 CB CYS A 38 1.024 -1.258 -4.423 1.00 0.00 C ATOM 553 SG CYS A 38 2.313 -0.007 -4.654 1.00 0.00 S ATOM 0 H CYS A 38 0.620 -1.257 -1.940 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.153 0.461 -3.961 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.393 -2.062 -3.786 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.762 -1.706 -5.382 1.00 0.00 H new ATOM 558 N ASN A 39 -2.051 -2.181 -3.819 1.00 0.00 N ATOM 559 CA ASN A 39 -3.311 -2.734 -4.370 1.00 0.00 C ATOM 560 C ASN A 39 -4.406 -1.703 -4.103 1.00 0.00 C ATOM 561 O ASN A 39 -5.094 -1.271 -4.999 1.00 0.00 O ATOM 562 CB ASN A 39 -3.648 -4.055 -3.676 1.00 0.00 C ATOM 563 CG ASN A 39 -2.539 -5.070 -3.955 1.00 0.00 C ATOM 564 OD1 ASN A 39 -1.497 -4.721 -4.476 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.716 -6.322 -3.629 1.00 0.00 N ATOM 0 H ASN A 39 -1.704 -2.637 -2.975 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.218 -2.931 -5.438 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.752 -3.899 -2.602 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.604 -4.435 -4.037 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.981 -7.005 -3.811 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.589 -6.617 -3.192 1.00 0.00 H new ATOM 572 N ALA A 40 -4.537 -1.270 -2.873 1.00 0.00 N ATOM 573 CA ALA A 40 -5.554 -0.226 -2.547 1.00 0.00 C ATOM 574 C ALA A 40 -5.336 0.964 -3.486 1.00 0.00 C ATOM 575 O ALA A 40 -6.214 1.778 -3.697 1.00 0.00 O ATOM 576 CB ALA A 40 -5.363 0.226 -1.094 1.00 0.00 C ATOM 0 H ALA A 40 -3.983 -1.596 -2.081 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.562 -0.622 -2.670 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.103 0.988 -0.850 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.488 -0.628 -0.428 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.362 0.639 -0.970 1.00 0.00 H new ATOM 582 N VAL A 41 -4.162 1.063 -4.048 1.00 0.00 N ATOM 583 CA VAL A 41 -3.855 2.182 -4.980 1.00 0.00 C ATOM 584 C VAL A 41 -4.268 1.775 -6.400 1.00 0.00 C ATOM 585 O VAL A 41 -4.717 2.585 -7.184 1.00 0.00 O ATOM 586 CB VAL A 41 -2.348 2.456 -4.939 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.949 3.387 -6.086 1.00 0.00 C ATOM 588 CG2 VAL A 41 -1.985 3.109 -3.603 1.00 0.00 C ATOM 0 H VAL A 41 -3.395 0.408 -3.898 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.399 3.080 -4.688 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.813 1.512 -5.045 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.876 3.574 -6.046 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.201 2.920 -7.038 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.486 4.331 -5.992 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.913 3.304 -3.573 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.528 4.048 -3.498 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.255 2.440 -2.786 1.00 0.00 H new ATOM 598 N VAL A 42 -4.109 0.523 -6.732 1.00 0.00 N ATOM 599 CA VAL A 42 -4.484 0.054 -8.100 1.00 0.00 C ATOM 600 C VAL A 42 -5.997 -0.185 -8.170 1.00 0.00 C ATOM 601 O VAL A 42 -6.558 -0.368 -9.232 1.00 0.00 O ATOM 602 CB VAL A 42 -3.748 -1.257 -8.413 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.310 -1.181 -7.903 1.00 0.00 C ATOM 604 CG2 VAL A 42 -4.452 -2.428 -7.728 1.00 0.00 C ATOM 0 H VAL A 42 -3.735 -0.198 -6.115 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.204 0.815 -8.829 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.750 -1.407 -9.493 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.794 -2.114 -8.129 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.794 -0.354 -8.391 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.314 -1.020 -6.825 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.923 -3.354 -7.955 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.458 -2.269 -6.650 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -5.478 -2.498 -8.090 1.00 0.00 H new ATOM 614 N GLU A 43 -6.656 -0.189 -7.046 1.00 0.00 N ATOM 615 CA GLU A 43 -8.116 -0.417 -7.030 1.00 0.00 C ATOM 616 C GLU A 43 -8.816 0.932 -7.127 1.00 0.00 C ATOM 617 O GLU A 43 -9.980 1.021 -7.465 1.00 0.00 O ATOM 618 CB GLU A 43 -8.495 -1.112 -5.719 1.00 0.00 C ATOM 619 CG GLU A 43 -7.737 -0.509 -4.561 1.00 0.00 C ATOM 620 CD GLU A 43 -8.709 -0.247 -3.407 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.294 0.824 -3.382 1.00 0.00 O ATOM 622 OE2 GLU A 43 -8.853 -1.122 -2.569 1.00 0.00 O ATOM 0 H GLU A 43 -6.234 -0.042 -6.129 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.417 -1.046 -7.868 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.567 -1.018 -5.548 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.276 -2.177 -5.789 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.944 -1.184 -4.239 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.259 0.421 -4.868 1.00 0.00 H new ATOM 629 N SER A 44 -8.107 1.985 -6.828 1.00 0.00 N ATOM 630 CA SER A 44 -8.723 3.341 -6.898 1.00 0.00 C ATOM 631 C SER A 44 -8.148 4.110 -8.093 1.00 0.00 C ATOM 632 O SER A 44 -8.273 5.315 -8.180 1.00 0.00 O ATOM 633 CB SER A 44 -8.423 4.101 -5.606 1.00 0.00 C ATOM 634 OG SER A 44 -9.211 5.284 -5.560 1.00 0.00 O ATOM 0 H SER A 44 -7.129 1.966 -6.539 1.00 0.00 H new ATOM 0 HA SER A 44 -9.802 3.243 -7.021 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.640 3.472 -4.742 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.364 4.354 -5.558 1.00 0.00 H new ATOM 0 HG SER A 44 -9.169 5.739 -6.427 1.00 0.00 H new ATOM 640 N ASN A 45 -7.512 3.430 -9.009 1.00 0.00 N ATOM 641 CA ASN A 45 -6.928 4.136 -10.186 1.00 0.00 C ATOM 642 C ASN A 45 -5.711 4.946 -9.733 1.00 0.00 C ATOM 643 O ASN A 45 -5.128 5.692 -10.495 1.00 0.00 O ATOM 644 CB ASN A 45 -7.965 5.090 -10.786 1.00 0.00 C ATOM 645 CG ASN A 45 -8.253 4.689 -12.234 1.00 0.00 C ATOM 646 OD1 ASN A 45 -8.415 5.535 -13.091 1.00 0.00 O ATOM 647 ND2 ASN A 45 -8.322 3.424 -12.544 1.00 0.00 N ATOM 0 H ASN A 45 -7.372 2.420 -8.994 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.632 3.402 -10.936 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.884 5.060 -10.200 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.596 6.115 -10.748 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.512 3.144 -13.506 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.186 2.714 -11.824 1.00 0.00 H new ATOM 654 N GLY A 46 -5.333 4.812 -8.493 1.00 0.00 N ATOM 655 CA GLY A 46 -4.167 5.578 -7.976 1.00 0.00 C ATOM 656 C GLY A 46 -4.651 6.922 -7.435 1.00 0.00 C ATOM 657 O GLY A 46 -3.867 7.783 -7.087 1.00 0.00 O ATOM 0 H GLY A 46 -5.785 4.201 -7.812 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.666 5.014 -7.189 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.437 5.733 -8.771 1.00 0.00 H new ATOM 661 N THR A 47 -5.941 7.097 -7.335 1.00 0.00 N ATOM 662 CA THR A 47 -6.481 8.365 -6.789 1.00 0.00 C ATOM 663 C THR A 47 -6.383 8.298 -5.264 1.00 0.00 C ATOM 664 O THR A 47 -6.481 9.293 -4.575 1.00 0.00 O ATOM 665 CB THR A 47 -7.944 8.513 -7.239 1.00 0.00 C ATOM 666 OG1 THR A 47 -7.984 9.166 -8.501 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.735 9.332 -6.220 1.00 0.00 C ATOM 0 H THR A 47 -6.643 6.410 -7.610 1.00 0.00 H new ATOM 0 HA THR A 47 -5.920 9.227 -7.150 1.00 0.00 H new ATOM 0 HB THR A 47 -8.391 7.522 -7.318 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.915 9.260 -8.791 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.768 9.428 -6.553 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.711 8.831 -5.252 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.291 10.323 -6.126 1.00 0.00 H new ATOM 675 N LEU A 48 -6.172 7.122 -4.737 1.00 0.00 N ATOM 676 CA LEU A 48 -6.046 6.961 -3.286 1.00 0.00 C ATOM 677 C LEU A 48 -4.632 7.372 -2.877 1.00 0.00 C ATOM 678 O LEU A 48 -3.684 7.183 -3.612 1.00 0.00 O ATOM 679 CB LEU A 48 -6.275 5.484 -2.966 1.00 0.00 C ATOM 680 CG LEU A 48 -5.641 5.138 -1.630 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.661 4.405 -0.781 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.413 4.252 -1.852 1.00 0.00 C ATOM 0 H LEU A 48 -6.082 6.259 -5.273 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.768 7.576 -2.749 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.344 5.271 -2.937 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.847 4.862 -3.753 1.00 0.00 H new ATOM 0 HG LEU A 48 -5.327 6.050 -1.122 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.218 4.151 0.182 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -7.530 5.044 -0.623 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.970 3.492 -1.291 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.962 4.007 -0.890 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.713 3.334 -2.356 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.687 4.783 -2.468 1.00 0.00 H new ATOM 694 N THR A 49 -4.480 7.918 -1.708 1.00 0.00 N ATOM 695 CA THR A 49 -3.127 8.318 -1.263 1.00 0.00 C ATOM 696 C THR A 49 -2.797 7.603 0.046 1.00 0.00 C ATOM 697 O THR A 49 -3.654 7.371 0.883 1.00 0.00 O ATOM 698 CB THR A 49 -3.081 9.829 -1.050 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.520 10.133 0.267 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.995 10.516 -2.068 1.00 0.00 C ATOM 0 H THR A 49 -5.233 8.103 -1.045 1.00 0.00 H new ATOM 0 HA THR A 49 -2.396 8.043 -2.024 1.00 0.00 H new ATOM 0 HB THR A 49 -2.060 10.186 -1.183 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.490 11.103 0.406 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.962 11.595 -1.916 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.657 10.281 -3.077 1.00 0.00 H new ATOM 0 HG23 THR A 49 -5.017 10.162 -1.936 1.00 0.00 H new ATOM 708 N LEU A 50 -1.555 7.258 0.230 1.00 0.00 N ATOM 709 CA LEU A 50 -1.141 6.570 1.465 1.00 0.00 C ATOM 710 C LEU A 50 -1.436 7.504 2.648 1.00 0.00 C ATOM 711 O LEU A 50 -1.784 8.654 2.463 1.00 0.00 O ATOM 712 CB LEU A 50 0.358 6.280 1.327 1.00 0.00 C ATOM 713 CG LEU A 50 1.030 6.048 2.678 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.605 4.689 3.226 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.541 6.056 2.461 1.00 0.00 C ATOM 0 H LEU A 50 -0.803 7.430 -0.438 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.674 5.634 1.632 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.499 5.401 0.698 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.842 7.115 0.821 1.00 0.00 H new ATOM 0 HG LEU A 50 0.743 6.825 3.386 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.083 4.520 4.191 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.478 4.669 3.349 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.906 3.906 2.530 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.046 5.892 3.413 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.813 5.263 1.765 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.845 7.019 2.050 1.00 0.00 H new ATOM 727 N SER A 51 -1.309 7.033 3.852 1.00 0.00 N ATOM 728 CA SER A 51 -1.584 7.871 5.018 1.00 0.00 C ATOM 729 C SER A 51 -0.284 8.035 5.801 1.00 0.00 C ATOM 730 O SER A 51 0.143 9.121 6.137 1.00 0.00 O ATOM 731 CB SER A 51 -2.595 7.145 5.899 1.00 0.00 C ATOM 732 OG SER A 51 -1.952 6.173 6.663 1.00 0.00 O ATOM 0 H SER A 51 -1.019 6.080 4.069 1.00 0.00 H new ATOM 0 HA SER A 51 -1.973 8.843 4.715 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.098 7.858 6.552 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.363 6.683 5.279 1.00 0.00 H new ATOM 0 HG SER A 51 -1.564 6.588 7.461 1.00 0.00 H new ATOM 738 N HIS A 52 0.330 6.928 6.081 1.00 0.00 N ATOM 739 CA HIS A 52 1.608 6.901 6.838 1.00 0.00 C ATOM 740 C HIS A 52 2.124 5.461 6.816 1.00 0.00 C ATOM 741 O HIS A 52 1.359 4.523 6.665 1.00 0.00 O ATOM 742 CB HIS A 52 1.357 7.312 8.293 1.00 0.00 C ATOM 743 CG HIS A 52 0.480 6.271 8.929 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.339 5.333 8.373 1.00 0.00 N flip ATOM 745 CD2 HIS A 52 0.382 6.089 10.300 1.00 0.00 C flip ATOM 746 CE1 HIS A 52 -0.940 4.574 9.363 1.00 0.00 C flip ATOM 747 NE2 HIS A 52 -0.476 5.067 10.506 1.00 0.00 N flip ATOM 0 H HIS A 52 -0.012 6.007 5.807 1.00 0.00 H new ATOM 0 HA HIS A 52 2.328 7.587 6.392 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.300 7.396 8.833 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.878 8.290 8.335 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -0.488 5.208 7.372 1.00 0.00 H new ATOM 0 HD2 HIS A 52 0.896 6.658 11.061 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.635 3.758 9.234 1.00 0.00 H new ATOM 755 N PHE A 53 3.397 5.264 6.961 1.00 0.00 N ATOM 756 CA PHE A 53 3.919 3.873 6.954 1.00 0.00 C ATOM 757 C PHE A 53 3.554 3.187 8.270 1.00 0.00 C ATOM 758 O PHE A 53 4.130 3.450 9.307 1.00 0.00 O ATOM 759 CB PHE A 53 5.430 3.874 6.799 1.00 0.00 C ATOM 760 CG PHE A 53 5.788 4.205 5.372 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.519 5.480 4.863 1.00 0.00 C ATOM 762 CD2 PHE A 53 6.385 3.236 4.557 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.846 5.788 3.539 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.713 3.544 3.231 1.00 0.00 C ATOM 765 CZ PHE A 53 6.445 4.820 2.722 1.00 0.00 C ATOM 0 H PHE A 53 4.096 5.997 7.083 1.00 0.00 H new ATOM 0 HA PHE A 53 3.475 3.337 6.115 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.875 4.603 7.476 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.835 2.899 7.070 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.059 6.227 5.493 1.00 0.00 H new ATOM 0 HD2 PHE A 53 6.592 2.252 4.951 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.637 6.772 3.146 1.00 0.00 H new ATOM 0 HE2 PHE A 53 7.173 2.797 2.601 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.700 5.058 1.700 1.00 0.00 H new ATOM 775 N GLY A 54 2.597 2.312 8.226 1.00 0.00 N ATOM 776 CA GLY A 54 2.165 1.591 9.447 1.00 0.00 C ATOM 777 C GLY A 54 0.658 1.352 9.373 1.00 0.00 C ATOM 778 O GLY A 54 0.005 1.701 8.409 1.00 0.00 O ATOM 0 H GLY A 54 2.086 2.061 7.379 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.694 0.641 9.531 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.411 2.173 10.335 1.00 0.00 H new ATOM 782 N LYS A 55 0.111 0.790 10.397 1.00 0.00 N ATOM 783 CA LYS A 55 -1.365 0.549 10.420 1.00 0.00 C ATOM 784 C LYS A 55 -2.061 1.828 10.897 1.00 0.00 C ATOM 785 O LYS A 55 -1.572 2.518 11.770 1.00 0.00 O ATOM 786 CB LYS A 55 -1.728 -0.611 11.367 1.00 0.00 C ATOM 787 CG LYS A 55 -0.545 -0.970 12.270 1.00 0.00 C ATOM 788 CD LYS A 55 -1.014 -1.906 13.387 1.00 0.00 C ATOM 789 CE LYS A 55 -0.251 -1.583 14.674 1.00 0.00 C ATOM 790 NZ LYS A 55 -0.992 -2.135 15.845 1.00 0.00 N ATOM 0 H LYS A 55 0.614 0.481 11.229 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.693 0.281 9.416 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.586 -0.331 11.979 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.023 -1.483 10.784 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.239 -1.451 11.685 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.114 -0.065 12.698 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.086 -1.790 13.548 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.845 -2.944 13.102 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.752 -2.009 14.631 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.135 -0.504 14.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.473 -1.915 16.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.940 -1.709 15.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.081 -3.166 15.745 1.00 0.00 H new ATOM 804 N CYS A 56 -3.193 2.157 10.325 1.00 0.00 N ATOM 805 CA CYS A 56 -3.912 3.399 10.742 1.00 0.00 C ATOM 806 C CYS A 56 -3.852 3.541 12.264 1.00 0.00 C ATOM 807 O CYS A 56 -3.288 4.519 12.727 1.00 0.00 O ATOM 808 CB CYS A 56 -5.380 3.330 10.302 1.00 0.00 C ATOM 809 SG CYS A 56 -5.487 2.808 8.570 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.371 2.669 12.942 1.00 0.00 O ATOM 0 H CYS A 56 -3.649 1.619 9.588 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.433 4.258 10.272 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.925 2.630 10.935 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.851 4.305 10.426 1.00 0.00 H new