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= 0.182 USER MOD Set 1.2: A 33 ASN : amide:sc= -0.926! C(o=-0.37!,f=-7.5!) USER MOD Set 1.3: A 36 ASN : amide:sc= 0.37 K(o=-0.37,f=-1.1) USER MOD Set 2.1: A 29 LYS NZ :NH3+ 153:sc= 0.305 (180deg=0) USER MOD Set 2.2: A 31 TYR OH : rot 180:sc= 0.185 USER MOD Set 3.1: A 26 SER OG : rot 47:sc= -5.59! USER MOD Set 3.2: A 49 THR OG1 : rot 80:sc= 0.0229! USER MOD Set 4.1: A 11 TYR OH : rot 69:sc= -3.62! USER MOD Set 4.2: A 34 LYS NZ :NH3+ 162:sc= -1.34 (180deg=-2.25!) USER MOD Single : A 5 SER OG : rot 22:sc= 0.835 USER MOD Single : A 9 SER OG : rot -46:sc= 0.202 USER MOD Single : A 13 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00383) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.766 USER MOD Single : A 28 ASN : amide:sc= -1.25! C(o=-1.2!,f=-1.1!) USER MOD Single : A 30 THR OG1 : rot 168:sc= -1.97! USER MOD Single : A 39 ASN : amide:sc= -1.56 K(o=-1.6,f=-6.5!) USER MOD Single : A 44 SER OG : rot 3:sc= 1.03 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= -0.0106 USER MOD Single : A 52 HIS : no HD1:sc= -13.4! C(o=-13!,f=-22!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 3.547 8.760 0.485 1.00 0.00 N ATOM 59 CA SER A 5 2.770 7.743 -0.275 1.00 0.00 C ATOM 60 C SER A 5 3.696 6.594 -0.682 1.00 0.00 C ATOM 61 O SER A 5 4.902 6.688 -0.573 1.00 0.00 O ATOM 62 CB SER A 5 2.177 8.389 -1.528 1.00 0.00 C ATOM 63 OG SER A 5 2.233 9.804 -1.397 1.00 0.00 O ATOM 0 HA SER A 5 1.965 7.357 0.350 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.731 8.072 -2.412 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.145 8.065 -1.665 1.00 0.00 H new ATOM 0 HG SER A 5 2.924 10.045 -0.745 1.00 0.00 H new ATOM 69 N VAL A 6 3.140 5.512 -1.152 1.00 0.00 N ATOM 70 CA VAL A 6 3.987 4.359 -1.570 1.00 0.00 C ATOM 71 C VAL A 6 3.975 4.255 -3.095 1.00 0.00 C ATOM 72 O VAL A 6 3.174 4.876 -3.765 1.00 0.00 O ATOM 73 CB VAL A 6 3.428 3.072 -0.962 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.101 1.857 -1.605 1.00 0.00 C ATOM 75 CG2 VAL A 6 3.696 3.061 0.544 1.00 0.00 C ATOM 0 H VAL A 6 2.135 5.376 -1.265 1.00 0.00 H new ATOM 0 HA VAL A 6 5.010 4.507 -1.223 1.00 0.00 H new ATOM 0 HB VAL A 6 2.354 3.028 -1.145 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.698 0.944 -1.167 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.909 1.860 -2.678 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.176 1.900 -1.428 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.298 2.144 0.978 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.770 3.110 0.723 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.211 3.921 1.006 1.00 0.00 H new ATOM 85 N ASP A 7 4.857 3.473 -3.649 1.00 0.00 N ATOM 86 CA ASP A 7 4.898 3.326 -5.130 1.00 0.00 C ATOM 87 C ASP A 7 4.367 1.946 -5.520 1.00 0.00 C ATOM 88 O ASP A 7 4.639 0.958 -4.866 1.00 0.00 O ATOM 89 CB ASP A 7 6.342 3.475 -5.615 1.00 0.00 C ATOM 90 CG ASP A 7 6.363 3.530 -7.143 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.454 2.984 -7.748 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.285 4.120 -7.683 1.00 0.00 O ATOM 0 H ASP A 7 5.553 2.928 -3.140 1.00 0.00 H new ATOM 0 HA ASP A 7 4.278 4.095 -5.591 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.784 4.382 -5.202 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.944 2.637 -5.262 1.00 0.00 H new ATOM 97 N CYS A 8 3.610 1.869 -6.580 1.00 0.00 N ATOM 98 CA CYS A 8 3.059 0.554 -7.010 1.00 0.00 C ATOM 99 C CYS A 8 2.922 0.529 -8.536 1.00 0.00 C ATOM 100 O CYS A 8 1.855 0.290 -9.066 1.00 0.00 O ATOM 101 CB CYS A 8 1.681 0.346 -6.373 1.00 0.00 C ATOM 102 SG CYS A 8 1.713 0.907 -4.650 1.00 0.00 S ATOM 0 H CYS A 8 3.349 2.661 -7.167 1.00 0.00 H new ATOM 0 HA CYS A 8 3.733 -0.242 -6.693 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.925 0.898 -6.931 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.404 -0.707 -6.417 1.00 0.00 H new ATOM 107 N SER A 9 3.990 0.774 -9.247 1.00 0.00 N ATOM 108 CA SER A 9 3.909 0.763 -10.739 1.00 0.00 C ATOM 109 C SER A 9 4.097 -0.664 -11.260 1.00 0.00 C ATOM 110 O SER A 9 4.190 -0.897 -12.449 1.00 0.00 O ATOM 111 CB SER A 9 4.991 1.671 -11.322 1.00 0.00 C ATOM 112 OG SER A 9 4.677 1.962 -12.678 1.00 0.00 O ATOM 0 H SER A 9 4.912 0.981 -8.863 1.00 0.00 H new ATOM 0 HA SER A 9 2.929 1.129 -11.045 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.058 2.594 -10.746 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.964 1.184 -11.258 1.00 0.00 H new ATOM 0 HG SER A 9 4.412 1.137 -13.137 1.00 0.00 H new ATOM 118 N GLU A 10 4.134 -1.620 -10.379 1.00 0.00 N ATOM 119 CA GLU A 10 4.294 -3.038 -10.813 1.00 0.00 C ATOM 120 C GLU A 10 3.052 -3.826 -10.389 1.00 0.00 C ATOM 121 O GLU A 10 2.927 -5.007 -10.649 1.00 0.00 O ATOM 122 CB GLU A 10 5.532 -3.644 -10.149 1.00 0.00 C ATOM 123 CG GLU A 10 6.783 -2.910 -10.634 1.00 0.00 C ATOM 124 CD GLU A 10 6.967 -1.626 -9.822 1.00 0.00 C ATOM 125 OE1 GLU A 10 7.433 -1.721 -8.699 1.00 0.00 O ATOM 126 OE2 GLU A 10 6.636 -0.572 -10.337 1.00 0.00 O ATOM 0 H GLU A 10 4.060 -1.483 -9.371 1.00 0.00 H new ATOM 0 HA GLU A 10 4.412 -3.081 -11.896 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.450 -3.568 -9.065 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.604 -4.705 -10.389 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.658 -3.550 -10.526 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.691 -2.673 -11.694 1.00 0.00 H new ATOM 133 N TYR A 11 2.136 -3.170 -9.731 1.00 0.00 N ATOM 134 CA TYR A 11 0.899 -3.832 -9.269 1.00 0.00 C ATOM 135 C TYR A 11 -0.134 -3.798 -10.404 1.00 0.00 C ATOM 136 O TYR A 11 0.055 -3.105 -11.384 1.00 0.00 O ATOM 137 CB TYR A 11 0.418 -3.061 -8.037 1.00 0.00 C ATOM 138 CG TYR A 11 1.261 -3.492 -6.859 1.00 0.00 C ATOM 139 CD1 TYR A 11 0.887 -4.603 -6.089 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.429 -2.788 -6.547 1.00 0.00 C ATOM 141 CE1 TYR A 11 1.684 -5.002 -5.007 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.222 -3.187 -5.465 1.00 0.00 C ATOM 143 CZ TYR A 11 2.848 -4.294 -4.696 1.00 0.00 C ATOM 144 OH TYR A 11 3.628 -4.691 -3.632 1.00 0.00 O ATOM 0 H TYR A 11 2.202 -2.180 -9.492 1.00 0.00 H new ATOM 0 HA TYR A 11 1.060 -4.877 -9.004 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.510 -1.987 -8.199 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.636 -3.265 -7.847 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.013 -5.150 -6.329 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.719 -1.935 -7.142 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.398 -5.858 -4.413 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.122 -2.641 -5.224 1.00 0.00 H new ATOM 0 HH TYR A 11 4.055 -5.548 -3.841 1.00 0.00 H new ATOM 154 N PRO A 12 -1.177 -4.571 -10.254 1.00 0.00 N ATOM 155 CA PRO A 12 -1.403 -5.410 -9.066 1.00 0.00 C ATOM 156 C PRO A 12 -0.678 -6.753 -9.196 1.00 0.00 C ATOM 157 O PRO A 12 -0.364 -7.204 -10.281 1.00 0.00 O ATOM 158 CB PRO A 12 -2.926 -5.594 -9.058 1.00 0.00 C ATOM 159 CG PRO A 12 -3.410 -5.345 -10.512 1.00 0.00 C ATOM 160 CD PRO A 12 -2.235 -4.694 -11.270 1.00 0.00 C ATOM 0 HA PRO A 12 -1.023 -4.967 -8.145 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.193 -6.598 -8.727 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.397 -4.895 -8.368 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.704 -6.281 -10.987 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.284 -4.694 -10.522 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.912 -5.310 -12.109 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.513 -3.721 -11.676 1.00 0.00 H new ATOM 168 N LYS A 13 -0.403 -7.389 -8.087 1.00 0.00 N ATOM 169 CA LYS A 13 0.311 -8.697 -8.120 1.00 0.00 C ATOM 170 C LYS A 13 -0.484 -9.733 -7.312 1.00 0.00 C ATOM 171 O LYS A 13 -0.958 -9.434 -6.234 1.00 0.00 O ATOM 172 CB LYS A 13 1.693 -8.519 -7.495 1.00 0.00 C ATOM 173 CG LYS A 13 2.493 -7.492 -8.298 1.00 0.00 C ATOM 174 CD LYS A 13 3.419 -6.717 -7.360 1.00 0.00 C ATOM 175 CE LYS A 13 4.849 -6.763 -7.900 1.00 0.00 C ATOM 176 NZ LYS A 13 5.423 -8.119 -7.673 1.00 0.00 N ATOM 0 H LYS A 13 -0.645 -7.055 -7.154 1.00 0.00 H new ATOM 0 HA LYS A 13 0.410 -9.041 -9.150 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.595 -8.190 -6.460 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.221 -9.473 -7.478 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.077 -7.994 -9.070 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.816 -6.805 -8.806 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.085 -5.683 -7.274 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.383 -7.147 -6.359 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.855 -6.528 -8.964 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.461 -6.010 -7.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.417 -8.131 -7.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.369 -8.354 -6.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.884 -8.820 -8.221 1.00 0.00 H new ATOM 190 N PRO A 14 -0.610 -10.923 -7.854 1.00 0.00 N ATOM 191 CA PRO A 14 -1.348 -12.018 -7.198 1.00 0.00 C ATOM 192 C PRO A 14 -0.470 -12.704 -6.149 1.00 0.00 C ATOM 193 O PRO A 14 -0.762 -13.790 -5.689 1.00 0.00 O ATOM 194 CB PRO A 14 -1.669 -12.971 -8.350 1.00 0.00 C ATOM 195 CG PRO A 14 -0.635 -12.676 -9.461 1.00 0.00 C ATOM 196 CD PRO A 14 -0.052 -11.281 -9.176 1.00 0.00 C ATOM 0 HA PRO A 14 -2.239 -11.679 -6.669 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.604 -14.009 -8.025 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.685 -12.814 -8.713 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.153 -13.429 -9.464 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.106 -12.703 -10.443 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.038 -11.300 -9.157 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.345 -10.562 -9.941 1.00 0.00 H new ATOM 204 N ALA A 15 0.600 -12.070 -5.772 1.00 0.00 N ATOM 205 CA ALA A 15 1.506 -12.666 -4.751 1.00 0.00 C ATOM 206 C ALA A 15 2.034 -11.556 -3.840 1.00 0.00 C ATOM 207 O ALA A 15 2.927 -10.815 -4.201 1.00 0.00 O ATOM 208 CB ALA A 15 2.679 -13.353 -5.451 1.00 0.00 C ATOM 0 H ALA A 15 0.890 -11.159 -6.128 1.00 0.00 H new ATOM 0 HA ALA A 15 0.960 -13.399 -4.157 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.343 -13.790 -4.705 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.302 -14.139 -6.106 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.229 -12.621 -6.042 1.00 0.00 H new ATOM 214 N CYS A 16 1.489 -11.431 -2.661 1.00 0.00 N ATOM 215 CA CYS A 16 1.961 -10.364 -1.736 1.00 0.00 C ATOM 216 C CYS A 16 3.169 -10.866 -0.947 1.00 0.00 C ATOM 217 O CYS A 16 3.233 -12.017 -0.558 1.00 0.00 O ATOM 218 CB CYS A 16 0.836 -9.992 -0.767 1.00 0.00 C ATOM 219 SG CYS A 16 -0.560 -9.334 -1.707 1.00 0.00 S ATOM 0 H CYS A 16 0.739 -12.020 -2.299 1.00 0.00 H new ATOM 0 HA CYS A 16 2.247 -9.486 -2.314 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.526 -10.868 -0.197 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.188 -9.252 -0.048 1.00 0.00 H new ATOM 224 N THR A 17 4.126 -10.012 -0.701 1.00 0.00 N ATOM 225 CA THR A 17 5.323 -10.444 0.070 1.00 0.00 C ATOM 226 C THR A 17 4.863 -10.997 1.417 1.00 0.00 C ATOM 227 O THR A 17 3.702 -11.303 1.604 1.00 0.00 O ATOM 228 CB THR A 17 6.247 -9.245 0.299 1.00 0.00 C ATOM 229 OG1 THR A 17 5.636 -8.350 1.218 1.00 0.00 O ATOM 230 CG2 THR A 17 6.496 -8.526 -1.027 1.00 0.00 C ATOM 0 H THR A 17 4.129 -9.037 -1.000 1.00 0.00 H new ATOM 0 HA THR A 17 5.864 -11.211 -0.484 1.00 0.00 H new ATOM 0 HB THR A 17 7.198 -9.591 0.703 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.226 -7.582 1.368 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.154 -7.673 -0.860 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.964 -9.214 -1.731 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.547 -8.178 -1.436 1.00 0.00 H new ATOM 238 N LEU A 18 5.749 -11.124 2.361 1.00 0.00 N ATOM 239 CA LEU A 18 5.324 -11.656 3.682 1.00 0.00 C ATOM 240 C LEU A 18 5.737 -10.685 4.791 1.00 0.00 C ATOM 241 O LEU A 18 5.090 -10.599 5.816 1.00 0.00 O ATOM 242 CB LEU A 18 5.951 -13.034 3.919 1.00 0.00 C ATOM 243 CG LEU A 18 7.464 -12.902 4.094 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.905 -13.699 5.323 1.00 0.00 C ATOM 245 CD2 LEU A 18 8.170 -13.450 2.852 1.00 0.00 C ATOM 0 H LEU A 18 6.737 -10.886 2.278 1.00 0.00 H new ATOM 0 HA LEU A 18 4.239 -11.761 3.693 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.514 -13.493 4.806 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.731 -13.691 3.078 1.00 0.00 H new ATOM 0 HG LEU A 18 7.725 -11.852 4.227 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.984 -13.606 5.449 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.401 -13.311 6.208 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.645 -14.749 5.188 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.249 -13.356 2.976 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.910 -14.500 2.719 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.855 -12.884 1.975 1.00 0.00 H new ATOM 257 N GLU A 19 6.793 -9.940 4.601 1.00 0.00 N ATOM 258 CA GLU A 19 7.201 -8.974 5.660 1.00 0.00 C ATOM 259 C GLU A 19 5.962 -8.181 6.068 1.00 0.00 C ATOM 260 O GLU A 19 4.966 -8.186 5.370 1.00 0.00 O ATOM 261 CB GLU A 19 8.270 -8.021 5.117 1.00 0.00 C ATOM 262 CG GLU A 19 8.054 -7.799 3.619 1.00 0.00 C ATOM 263 CD GLU A 19 9.001 -8.703 2.829 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.694 -9.489 3.453 1.00 0.00 O ATOM 265 OE2 GLU A 19 9.019 -8.593 1.615 1.00 0.00 O ATOM 0 H GLU A 19 7.384 -9.958 3.770 1.00 0.00 H new ATOM 0 HA GLU A 19 7.617 -9.504 6.517 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.224 -7.069 5.645 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.263 -8.435 5.293 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.020 -8.017 3.353 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.235 -6.754 3.365 1.00 0.00 H new ATOM 272 N TYR A 20 5.988 -7.510 7.183 1.00 0.00 N ATOM 273 CA TYR A 20 4.775 -6.748 7.583 1.00 0.00 C ATOM 274 C TYR A 20 5.042 -5.245 7.545 1.00 0.00 C ATOM 275 O TYR A 20 5.842 -4.717 8.290 1.00 0.00 O ATOM 276 CB TYR A 20 4.334 -7.143 8.993 1.00 0.00 C ATOM 277 CG TYR A 20 2.995 -6.503 9.274 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.990 -6.529 8.297 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.760 -5.874 10.501 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.752 -5.929 8.548 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.521 -5.271 10.752 1.00 0.00 C ATOM 282 CZ TYR A 20 0.517 -5.298 9.774 1.00 0.00 C ATOM 283 OH TYR A 20 -0.703 -4.703 10.022 1.00 0.00 O ATOM 0 H TYR A 20 6.780 -7.455 7.824 1.00 0.00 H new ATOM 0 HA TYR A 20 3.983 -6.989 6.874 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.261 -8.227 9.077 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.071 -6.816 9.726 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.172 -7.013 7.349 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.533 -5.853 11.254 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.022 -5.953 7.796 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.339 -4.785 11.699 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.700 -4.312 10.921 1.00 0.00 H new ATOM 293 N ARG A 21 4.344 -4.555 6.690 1.00 0.00 N ATOM 294 CA ARG A 21 4.499 -3.080 6.587 1.00 0.00 C ATOM 295 C ARG A 21 3.111 -2.493 6.341 1.00 0.00 C ATOM 296 O ARG A 21 2.749 -2.218 5.216 1.00 0.00 O ATOM 297 CB ARG A 21 5.421 -2.731 5.417 1.00 0.00 C ATOM 298 CG ARG A 21 6.694 -3.575 5.499 1.00 0.00 C ATOM 299 CD ARG A 21 7.649 -2.964 6.525 1.00 0.00 C ATOM 300 NE ARG A 21 7.784 -1.502 6.271 1.00 0.00 N ATOM 301 CZ ARG A 21 7.519 -0.649 7.220 1.00 0.00 C ATOM 302 NH1 ARG A 21 8.006 -0.832 8.417 1.00 0.00 N ATOM 303 NH2 ARG A 21 6.767 0.388 6.973 1.00 0.00 N ATOM 0 H ARG A 21 3.662 -4.958 6.048 1.00 0.00 H new ATOM 0 HA ARG A 21 4.937 -2.676 7.500 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.911 -2.915 4.471 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.673 -1.671 5.443 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.446 -4.598 5.782 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.175 -3.622 4.522 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.274 -3.135 7.534 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.624 -3.446 6.462 1.00 0.00 H new ATOM 0 HE ARG A 21 8.084 -1.169 5.355 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.594 -1.643 8.610 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.798 -0.164 9.160 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.387 0.531 6.037 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.559 1.056 7.715 1.00 0.00 H new ATOM 317 N PRO A 22 2.365 -2.336 7.402 1.00 0.00 N ATOM 318 CA PRO A 22 0.986 -1.821 7.328 1.00 0.00 C ATOM 319 C PRO A 22 0.968 -0.387 6.825 1.00 0.00 C ATOM 320 O PRO A 22 1.378 0.527 7.507 1.00 0.00 O ATOM 321 CB PRO A 22 0.473 -1.943 8.769 1.00 0.00 C ATOM 322 CG PRO A 22 1.726 -2.037 9.668 1.00 0.00 C ATOM 323 CD PRO A 22 2.841 -2.610 8.776 1.00 0.00 C ATOM 0 HA PRO A 22 0.358 -2.370 6.626 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.136 -1.080 9.039 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.156 -2.826 8.885 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.002 -1.057 10.058 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.543 -2.682 10.528 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.799 -2.127 8.972 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.981 -3.677 8.946 1.00 0.00 H new ATOM 331 N LEU A 23 0.499 -0.185 5.619 1.00 0.00 N ATOM 332 CA LEU A 23 0.461 1.190 5.063 1.00 0.00 C ATOM 333 C LEU A 23 -0.965 1.724 5.140 1.00 0.00 C ATOM 334 O LEU A 23 -1.888 1.143 4.606 1.00 0.00 O ATOM 335 CB LEU A 23 0.930 1.151 3.612 1.00 0.00 C ATOM 336 CG LEU A 23 2.207 0.317 3.530 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.107 -0.655 2.358 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.401 1.243 3.327 1.00 0.00 C ATOM 0 H LEU A 23 0.143 -0.915 5.002 1.00 0.00 H new ATOM 0 HA LEU A 23 1.117 1.846 5.636 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.156 0.720 2.977 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.115 2.162 3.248 1.00 0.00 H new ATOM 0 HG LEU A 23 2.336 -0.246 4.454 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.018 -1.250 2.300 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.252 -1.315 2.504 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.979 -0.096 1.431 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.314 0.651 3.268 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.272 1.805 2.402 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.471 1.936 4.166 1.00 0.00 H new ATOM 350 N CYS A 24 -1.152 2.828 5.803 1.00 0.00 N ATOM 351 CA CYS A 24 -2.519 3.402 5.920 1.00 0.00 C ATOM 352 C CYS A 24 -2.836 4.203 4.658 1.00 0.00 C ATOM 353 O CYS A 24 -2.027 4.970 4.185 1.00 0.00 O ATOM 354 CB CYS A 24 -2.572 4.330 7.149 1.00 0.00 C ATOM 355 SG CYS A 24 -3.912 5.547 6.991 1.00 0.00 S ATOM 0 H CYS A 24 -0.417 3.359 6.270 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.251 2.602 6.036 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.720 3.736 8.051 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.619 4.846 7.260 1.00 0.00 H new ATOM 360 N GLY A 25 -4.020 4.057 4.138 1.00 0.00 N ATOM 361 CA GLY A 25 -4.411 4.848 2.942 1.00 0.00 C ATOM 362 C GLY A 25 -4.480 6.311 3.371 1.00 0.00 C ATOM 363 O GLY A 25 -4.160 6.633 4.496 1.00 0.00 O ATOM 0 H GLY A 25 -4.736 3.422 4.491 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.685 4.716 2.140 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.375 4.514 2.558 1.00 0.00 H new ATOM 367 N SER A 26 -4.913 7.206 2.531 1.00 0.00 N ATOM 368 CA SER A 26 -5.002 8.621 2.993 1.00 0.00 C ATOM 369 C SER A 26 -6.399 8.882 3.560 1.00 0.00 C ATOM 370 O SER A 26 -6.750 10.001 3.876 1.00 0.00 O ATOM 371 CB SER A 26 -4.738 9.567 1.829 1.00 0.00 C ATOM 372 OG SER A 26 -4.926 8.878 0.618 1.00 0.00 O ATOM 0 H SER A 26 -5.203 7.030 1.569 1.00 0.00 H new ATOM 0 HA SER A 26 -4.254 8.794 3.767 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.410 10.423 1.882 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.721 9.956 1.885 1.00 0.00 H new ATOM 0 HG SER A 26 -5.762 8.368 0.658 1.00 0.00 H new ATOM 378 N ASP A 27 -7.202 7.860 3.692 1.00 0.00 N ATOM 379 CA ASP A 27 -8.573 8.063 4.240 1.00 0.00 C ATOM 380 C ASP A 27 -8.696 7.354 5.592 1.00 0.00 C ATOM 381 O ASP A 27 -9.432 7.796 6.448 1.00 0.00 O ATOM 382 CB ASP A 27 -9.611 7.500 3.265 1.00 0.00 C ATOM 383 CG ASP A 27 -9.545 5.973 3.262 1.00 0.00 C ATOM 384 OD1 ASP A 27 -9.738 5.392 4.316 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.305 5.412 2.205 1.00 0.00 O ATOM 0 H ASP A 27 -6.969 6.898 3.445 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.752 9.130 4.374 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.609 7.829 3.553 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.426 7.883 2.261 1.00 0.00 H new ATOM 390 N ASN A 28 -7.960 6.270 5.772 1.00 0.00 N ATOM 391 CA ASN A 28 -7.973 5.489 7.064 1.00 0.00 C ATOM 392 C ASN A 28 -8.135 3.985 6.778 1.00 0.00 C ATOM 393 O ASN A 28 -8.703 3.255 7.566 1.00 0.00 O ATOM 394 CB ASN A 28 -9.113 5.941 7.989 1.00 0.00 C ATOM 395 CG ASN A 28 -9.109 5.094 9.263 1.00 0.00 C ATOM 396 OD1 ASN A 28 -8.086 4.942 9.903 1.00 0.00 O ATOM 397 ND2 ASN A 28 -10.218 4.533 9.663 1.00 0.00 N ATOM 0 H ASN A 28 -7.337 5.887 5.061 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.022 5.677 7.562 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.994 6.995 8.241 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.070 5.842 7.478 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.226 3.968 10.512 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.076 4.660 9.127 1.00 0.00 H new ATOM 404 N LYS A 29 -7.631 3.504 5.673 1.00 0.00 N ATOM 405 CA LYS A 29 -7.758 2.042 5.379 1.00 0.00 C ATOM 406 C LYS A 29 -6.384 1.378 5.508 1.00 0.00 C ATOM 407 O LYS A 29 -5.525 1.542 4.666 1.00 0.00 O ATOM 408 CB LYS A 29 -8.298 1.822 3.960 1.00 0.00 C ATOM 409 CG LYS A 29 -9.110 3.039 3.518 1.00 0.00 C ATOM 410 CD LYS A 29 -9.908 2.693 2.259 1.00 0.00 C ATOM 411 CE LYS A 29 -9.042 2.929 1.021 1.00 0.00 C ATOM 412 NZ LYS A 29 -9.434 1.968 -0.047 1.00 0.00 N ATOM 0 H LYS A 29 -7.141 4.052 4.966 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.455 1.600 6.091 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.472 1.655 3.269 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.922 0.929 3.933 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.786 3.347 4.316 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.445 3.880 3.320 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.231 1.653 2.296 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.808 3.305 2.207 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.165 3.953 0.667 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.989 2.802 1.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.219 2.377 -0.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.904 1.081 0.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.454 1.773 0.018 1.00 0.00 H new ATOM 426 N THR A 30 -6.169 0.634 6.559 1.00 0.00 N ATOM 427 CA THR A 30 -4.847 -0.033 6.746 1.00 0.00 C ATOM 428 C THR A 30 -4.735 -1.246 5.822 1.00 0.00 C ATOM 429 O THR A 30 -5.653 -2.030 5.688 1.00 0.00 O ATOM 430 CB THR A 30 -4.707 -0.500 8.200 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.506 0.630 9.037 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.515 -1.460 8.330 1.00 0.00 C ATOM 0 H THR A 30 -6.851 0.459 7.297 1.00 0.00 H new ATOM 0 HA THR A 30 -4.058 0.680 6.507 1.00 0.00 H new ATOM 0 HB THR A 30 -5.615 -1.022 8.501 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.609 0.365 9.975 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.422 -1.787 9.366 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.674 -2.327 7.689 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.601 -0.948 8.028 1.00 0.00 H new ATOM 440 N TYR A 31 -3.599 -1.416 5.210 1.00 0.00 N ATOM 441 CA TYR A 31 -3.390 -2.588 4.320 1.00 0.00 C ATOM 442 C TYR A 31 -2.249 -3.417 4.901 1.00 0.00 C ATOM 443 O TYR A 31 -1.226 -2.885 5.298 1.00 0.00 O ATOM 444 CB TYR A 31 -3.056 -2.107 2.908 1.00 0.00 C ATOM 445 CG TYR A 31 -4.341 -1.743 2.196 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.929 -0.488 2.400 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.946 -2.663 1.334 1.00 0.00 C ATOM 448 CE1 TYR A 31 -6.120 -0.157 1.741 1.00 0.00 C ATOM 449 CE2 TYR A 31 -6.136 -2.332 0.677 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.723 -1.079 0.880 1.00 0.00 C ATOM 451 OH TYR A 31 -7.896 -0.754 0.230 1.00 0.00 O ATOM 0 H TYR A 31 -2.800 -0.788 5.289 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.291 -3.198 4.259 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.392 -1.244 2.951 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.529 -2.887 2.359 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.464 0.224 3.065 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.494 -3.631 1.175 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.573 0.811 1.898 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.602 -3.045 0.013 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.179 -1.507 -0.330 1.00 0.00 H new ATOM 461 N GLY A 32 -2.436 -4.710 4.997 1.00 0.00 N ATOM 462 CA GLY A 32 -1.392 -5.587 5.602 1.00 0.00 C ATOM 463 C GLY A 32 0.006 -5.099 5.228 1.00 0.00 C ATOM 464 O GLY A 32 0.812 -4.795 6.085 1.00 0.00 O ATOM 0 H GLY A 32 -3.274 -5.197 4.679 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.501 -5.596 6.686 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.528 -6.613 5.259 1.00 0.00 H new ATOM 468 N ASN A 33 0.307 -5.013 3.964 1.00 0.00 N ATOM 469 CA ASN A 33 1.661 -4.533 3.574 1.00 0.00 C ATOM 470 C ASN A 33 1.619 -3.860 2.210 1.00 0.00 C ATOM 471 O ASN A 33 0.575 -3.575 1.676 1.00 0.00 O ATOM 472 CB ASN A 33 2.663 -5.693 3.550 1.00 0.00 C ATOM 473 CG ASN A 33 2.091 -6.883 2.782 1.00 0.00 C ATOM 474 OD1 ASN A 33 0.891 -7.052 2.699 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.915 -7.723 2.215 1.00 0.00 N ATOM 0 H ASN A 33 -0.316 -5.251 3.192 1.00 0.00 H new ATOM 0 HA ASN A 33 1.985 -3.805 4.317 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.594 -5.367 3.085 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.904 -5.993 4.570 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.552 -8.525 1.700 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.922 -7.577 2.287 1.00 0.00 H new ATOM 482 N LYS A 34 2.765 -3.583 1.669 1.00 0.00 N ATOM 483 CA LYS A 34 2.863 -2.898 0.362 1.00 0.00 C ATOM 484 C LYS A 34 2.027 -3.593 -0.723 1.00 0.00 C ATOM 485 O LYS A 34 1.498 -2.943 -1.596 1.00 0.00 O ATOM 486 CB LYS A 34 4.336 -2.900 -0.035 1.00 0.00 C ATOM 487 CG LYS A 34 4.706 -4.245 -0.674 1.00 0.00 C ATOM 488 CD LYS A 34 6.169 -4.214 -1.119 1.00 0.00 C ATOM 489 CE LYS A 34 6.246 -3.787 -2.588 1.00 0.00 C ATOM 490 NZ LYS A 34 5.745 -2.389 -2.725 1.00 0.00 N ATOM 0 H LYS A 34 3.664 -3.811 2.093 1.00 0.00 H new ATOM 0 HA LYS A 34 2.471 -1.885 0.454 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.533 -2.089 -0.736 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.958 -2.722 0.842 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.549 -5.054 0.040 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.059 -4.444 -1.529 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.735 -3.520 -0.497 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.620 -5.198 -0.991 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.274 -3.853 -2.944 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.651 -4.460 -3.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.069 -1.991 -3.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 4.705 -2.389 -2.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.111 -1.811 -1.942 1.00 0.00 H new ATOM 504 N CYS A 35 1.931 -4.892 -0.712 1.00 0.00 N ATOM 505 CA CYS A 35 1.153 -5.571 -1.779 1.00 0.00 C ATOM 506 C CYS A 35 -0.345 -5.330 -1.596 1.00 0.00 C ATOM 507 O CYS A 35 -1.061 -5.104 -2.549 1.00 0.00 O ATOM 508 CB CYS A 35 1.436 -7.074 -1.755 1.00 0.00 C ATOM 509 SG CYS A 35 0.288 -7.922 -2.872 1.00 0.00 S ATOM 0 H CYS A 35 2.354 -5.507 -0.017 1.00 0.00 H new ATOM 0 HA CYS A 35 1.458 -5.157 -2.740 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.465 -7.266 -2.059 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.326 -7.460 -0.741 1.00 0.00 H new ATOM 514 N ASN A 36 -0.834 -5.386 -0.391 1.00 0.00 N ATOM 515 CA ASN A 36 -2.290 -5.165 -0.176 1.00 0.00 C ATOM 516 C ASN A 36 -2.604 -3.674 -0.341 1.00 0.00 C ATOM 517 O ASN A 36 -3.673 -3.296 -0.775 1.00 0.00 O ATOM 518 CB ASN A 36 -2.667 -5.627 1.235 1.00 0.00 C ATOM 519 CG ASN A 36 -2.765 -7.154 1.262 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.839 -7.707 1.133 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.683 -7.862 1.428 1.00 0.00 N ATOM 0 H ASN A 36 -0.292 -5.574 0.452 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.865 -5.735 -0.906 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.920 -5.287 1.952 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.618 -5.185 1.532 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.738 -8.880 1.450 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.781 -7.398 1.536 1.00 0.00 H new ATOM 528 N PHE A 37 -1.668 -2.830 -0.005 1.00 0.00 N ATOM 529 CA PHE A 37 -1.878 -1.359 -0.135 1.00 0.00 C ATOM 530 C PHE A 37 -1.704 -0.946 -1.564 1.00 0.00 C ATOM 531 O PHE A 37 -2.283 0.006 -2.046 1.00 0.00 O ATOM 532 CB PHE A 37 -0.834 -0.623 0.687 1.00 0.00 C ATOM 533 CG PHE A 37 -1.259 0.805 0.788 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.317 1.199 1.597 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.594 1.729 -0.006 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.714 2.537 1.616 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.974 3.067 0.002 1.00 0.00 C ATOM 538 CZ PHE A 37 -2.040 3.484 0.813 1.00 0.00 C ATOM 0 H PHE A 37 -0.754 -3.100 0.359 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.883 -1.119 0.212 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.746 -1.067 1.679 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.146 -0.698 0.216 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.831 0.473 2.209 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.224 1.407 -0.634 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.536 2.848 2.244 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.450 3.783 -0.614 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.343 4.521 0.823 1.00 0.00 H new ATOM 548 N CYS A 38 -0.885 -1.658 -2.225 1.00 0.00 N ATOM 549 CA CYS A 38 -0.612 -1.328 -3.646 1.00 0.00 C ATOM 550 C CYS A 38 -1.718 -1.931 -4.508 1.00 0.00 C ATOM 551 O CYS A 38 -2.054 -1.417 -5.553 1.00 0.00 O ATOM 552 CB CYS A 38 0.738 -1.903 -4.069 1.00 0.00 C ATOM 553 SG CYS A 38 2.062 -0.771 -3.577 1.00 0.00 S ATOM 0 H CYS A 38 -0.379 -2.464 -1.857 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.585 -0.246 -3.772 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.890 -2.879 -3.607 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.758 -2.055 -5.148 1.00 0.00 H new ATOM 558 N ASN A 39 -2.296 -3.012 -4.061 1.00 0.00 N ATOM 559 CA ASN A 39 -3.396 -3.645 -4.836 1.00 0.00 C ATOM 560 C ASN A 39 -4.632 -2.761 -4.708 1.00 0.00 C ATOM 561 O ASN A 39 -5.536 -2.808 -5.519 1.00 0.00 O ATOM 562 CB ASN A 39 -3.689 -5.034 -4.265 1.00 0.00 C ATOM 563 CG ASN A 39 -2.648 -6.029 -4.781 1.00 0.00 C ATOM 564 OD1 ASN A 39 -2.034 -5.807 -5.806 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.420 -7.125 -4.110 1.00 0.00 N ATOM 0 H ASN A 39 -2.052 -3.484 -3.190 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.115 -3.750 -5.884 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.669 -5.003 -3.176 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.689 -5.355 -4.556 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.727 -7.794 -4.446 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.935 -7.313 -3.250 1.00 0.00 H new ATOM 572 N ALA A 40 -4.661 -1.930 -3.705 1.00 0.00 N ATOM 573 CA ALA A 40 -5.813 -1.012 -3.536 1.00 0.00 C ATOM 574 C ALA A 40 -5.510 0.253 -4.335 1.00 0.00 C ATOM 575 O ALA A 40 -6.386 0.882 -4.894 1.00 0.00 O ATOM 576 CB ALA A 40 -5.994 -0.666 -2.057 1.00 0.00 C ATOM 0 H ALA A 40 -3.933 -1.849 -2.995 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.732 -1.479 -3.889 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.842 0.009 -1.942 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.177 -1.579 -1.490 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.092 -0.181 -1.684 1.00 0.00 H new ATOM 582 N VAL A 41 -4.254 0.607 -4.412 1.00 0.00 N ATOM 583 CA VAL A 41 -3.854 1.807 -5.194 1.00 0.00 C ATOM 584 C VAL A 41 -4.080 1.508 -6.674 1.00 0.00 C ATOM 585 O VAL A 41 -4.407 2.376 -7.460 1.00 0.00 O ATOM 586 CB VAL A 41 -2.369 2.091 -4.958 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.939 3.298 -5.791 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.130 2.383 -3.475 1.00 0.00 C ATOM 0 H VAL A 41 -3.485 0.111 -3.962 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.441 2.673 -4.887 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.785 1.220 -5.254 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.881 3.499 -5.622 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.104 3.088 -6.848 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.525 4.169 -5.499 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.072 2.585 -3.310 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.716 3.252 -3.176 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.432 1.520 -2.881 1.00 0.00 H new ATOM 598 N VAL A 42 -3.909 0.271 -7.049 1.00 0.00 N ATOM 599 CA VAL A 42 -4.109 -0.125 -8.468 1.00 0.00 C ATOM 600 C VAL A 42 -5.599 -0.362 -8.715 1.00 0.00 C ATOM 601 O VAL A 42 -6.106 -0.132 -9.796 1.00 0.00 O ATOM 602 CB VAL A 42 -3.332 -1.418 -8.750 1.00 0.00 C ATOM 603 CG1 VAL A 42 -1.843 -1.188 -8.505 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.821 -2.531 -7.822 1.00 0.00 C ATOM 0 H VAL A 42 -3.637 -0.489 -6.426 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.748 0.665 -9.126 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.495 -1.708 -9.788 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.295 -2.108 -8.706 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.483 -0.399 -9.166 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.686 -0.892 -7.468 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.266 -3.446 -8.027 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.663 -2.236 -6.785 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.883 -2.706 -7.992 1.00 0.00 H new ATOM 614 N GLU A 43 -6.304 -0.815 -7.716 1.00 0.00 N ATOM 615 CA GLU A 43 -7.763 -1.065 -7.884 1.00 0.00 C ATOM 616 C GLU A 43 -8.548 0.182 -7.473 1.00 0.00 C ATOM 617 O GLU A 43 -9.745 0.133 -7.270 1.00 0.00 O ATOM 618 CB GLU A 43 -8.193 -2.247 -7.009 1.00 0.00 C ATOM 619 CG GLU A 43 -9.212 -3.098 -7.768 1.00 0.00 C ATOM 620 CD GLU A 43 -10.352 -3.487 -6.826 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.808 -2.626 -6.092 1.00 0.00 O ATOM 622 OE2 GLU A 43 -10.750 -4.640 -6.853 1.00 0.00 O ATOM 0 H GLU A 43 -5.932 -1.023 -6.789 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.967 -1.297 -8.929 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.325 -2.851 -6.742 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.628 -1.885 -6.077 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.603 -2.542 -8.620 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.732 -3.993 -8.164 1.00 0.00 H new ATOM 629 N SER A 44 -7.887 1.300 -7.337 1.00 0.00 N ATOM 630 CA SER A 44 -8.609 2.540 -6.927 1.00 0.00 C ATOM 631 C SER A 44 -8.149 3.720 -7.783 1.00 0.00 C ATOM 632 O SER A 44 -8.463 4.859 -7.501 1.00 0.00 O ATOM 633 CB SER A 44 -8.311 2.837 -5.457 1.00 0.00 C ATOM 634 OG SER A 44 -8.773 4.143 -5.139 1.00 0.00 O ATOM 0 H SER A 44 -6.885 1.409 -7.491 1.00 0.00 H new ATOM 0 HA SER A 44 -9.680 2.392 -7.065 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.799 2.101 -4.819 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.240 2.762 -5.269 1.00 0.00 H new ATOM 0 HG SER A 44 -9.223 4.530 -5.919 1.00 0.00 H new ATOM 640 N ASN A 45 -7.402 3.462 -8.821 1.00 0.00 N ATOM 641 CA ASN A 45 -6.919 4.574 -9.684 1.00 0.00 C ATOM 642 C ASN A 45 -5.896 5.404 -8.906 1.00 0.00 C ATOM 643 O ASN A 45 -5.533 6.492 -9.303 1.00 0.00 O ATOM 644 CB ASN A 45 -8.092 5.473 -10.088 1.00 0.00 C ATOM 645 CG ASN A 45 -8.418 5.257 -11.562 1.00 0.00 C ATOM 646 OD1 ASN A 45 -9.360 4.563 -11.893 1.00 0.00 O ATOM 647 ND2 ASN A 45 -7.675 5.823 -12.467 1.00 0.00 N ATOM 0 H ASN A 45 -7.106 2.529 -9.108 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.460 4.158 -10.581 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.965 5.247 -9.475 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.840 6.518 -9.910 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.882 5.685 -13.456 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -6.885 6.405 -12.188 1.00 0.00 H new ATOM 654 N GLY A 46 -5.432 4.897 -7.796 1.00 0.00 N ATOM 655 CA GLY A 46 -4.436 5.657 -6.989 1.00 0.00 C ATOM 656 C GLY A 46 -5.157 6.716 -6.156 1.00 0.00 C ATOM 657 O GLY A 46 -4.542 7.575 -5.556 1.00 0.00 O ATOM 0 H GLY A 46 -5.700 3.990 -7.414 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.886 4.978 -6.337 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.705 6.130 -7.645 1.00 0.00 H new ATOM 661 N THR A 47 -6.461 6.664 -6.113 1.00 0.00 N ATOM 662 CA THR A 47 -7.222 7.661 -5.323 1.00 0.00 C ATOM 663 C THR A 47 -7.220 7.251 -3.845 1.00 0.00 C ATOM 664 O THR A 47 -7.762 7.937 -3.003 1.00 0.00 O ATOM 665 CB THR A 47 -8.656 7.712 -5.854 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.684 8.445 -7.070 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.560 8.388 -4.830 1.00 0.00 C ATOM 0 H THR A 47 -7.030 5.968 -6.595 1.00 0.00 H new ATOM 0 HA THR A 47 -6.763 8.646 -5.414 1.00 0.00 H new ATOM 0 HB THR A 47 -9.011 6.697 -6.032 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.602 8.477 -7.412 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.580 8.422 -5.212 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.540 7.823 -3.898 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.207 9.403 -4.647 1.00 0.00 H new ATOM 675 N LEU A 48 -6.608 6.141 -3.524 1.00 0.00 N ATOM 676 CA LEU A 48 -6.566 5.699 -2.102 1.00 0.00 C ATOM 677 C LEU A 48 -5.483 6.494 -1.378 1.00 0.00 C ATOM 678 O LEU A 48 -5.725 7.104 -0.369 1.00 0.00 O ATOM 679 CB LEU A 48 -6.249 4.194 -2.046 1.00 0.00 C ATOM 680 CG LEU A 48 -5.526 3.842 -0.737 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.232 4.511 0.446 1.00 0.00 C ATOM 682 CD2 LEU A 48 -5.536 2.324 -0.547 1.00 0.00 C ATOM 0 H LEU A 48 -6.137 5.524 -4.185 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.528 5.873 -1.621 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.172 3.619 -2.124 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.628 3.916 -2.897 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.498 4.200 -0.786 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.713 4.257 1.370 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.223 5.593 0.311 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.263 4.161 0.500 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -5.024 2.070 0.381 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.566 1.970 -0.502 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -5.026 1.849 -1.385 1.00 0.00 H new ATOM 694 N THR A 49 -4.301 6.471 -1.911 1.00 0.00 N ATOM 695 CA THR A 49 -3.153 7.203 -1.319 1.00 0.00 C ATOM 696 C THR A 49 -2.959 6.775 0.130 1.00 0.00 C ATOM 697 O THR A 49 -3.747 6.051 0.675 1.00 0.00 O ATOM 698 CB THR A 49 -3.416 8.703 -1.387 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.780 8.935 -1.712 1.00 0.00 O ATOM 700 CG2 THR A 49 -2.524 9.343 -2.446 1.00 0.00 C ATOM 0 H THR A 49 -4.074 5.957 -2.763 1.00 0.00 H new ATOM 0 HA THR A 49 -2.248 6.971 -1.881 1.00 0.00 H new ATOM 0 HB THR A 49 -3.192 9.146 -0.417 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.330 8.832 -0.908 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.719 10.415 -2.487 1.00 0.00 H new ATOM 0 HG22 THR A 49 -1.478 9.174 -2.191 1.00 0.00 H new ATOM 0 HG23 THR A 49 -2.737 8.898 -3.418 1.00 0.00 H new ATOM 708 N LEU A 50 -1.885 7.187 0.734 1.00 0.00 N ATOM 709 CA LEU A 50 -1.589 6.799 2.129 1.00 0.00 C ATOM 710 C LEU A 50 -1.597 8.045 3.026 1.00 0.00 C ATOM 711 O LEU A 50 -1.394 9.153 2.567 1.00 0.00 O ATOM 712 CB LEU A 50 -0.208 6.146 2.083 1.00 0.00 C ATOM 713 CG LEU A 50 0.358 5.935 3.472 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.633 4.452 3.645 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.666 6.716 3.611 1.00 0.00 C ATOM 0 H LEU A 50 -1.184 7.792 0.305 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.329 6.113 2.542 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.275 5.188 1.568 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.471 6.772 1.504 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.346 6.282 4.229 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.042 4.271 4.639 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.296 3.894 3.528 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.350 4.125 2.892 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.075 6.566 4.610 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.382 6.362 2.869 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.475 7.777 3.453 1.00 0.00 H new ATOM 727 N SER A 51 -1.832 7.871 4.302 1.00 0.00 N ATOM 728 CA SER A 51 -1.857 9.029 5.228 1.00 0.00 C ATOM 729 C SER A 51 -0.619 8.946 6.112 1.00 0.00 C ATOM 730 O SER A 51 -0.113 9.937 6.598 1.00 0.00 O ATOM 731 CB SER A 51 -3.118 8.970 6.105 1.00 0.00 C ATOM 732 OG SER A 51 -3.903 10.134 5.889 1.00 0.00 O ATOM 0 H SER A 51 -2.008 6.967 4.739 1.00 0.00 H new ATOM 0 HA SER A 51 -1.867 9.963 4.666 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.698 8.078 5.866 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.839 8.897 7.156 1.00 0.00 H new ATOM 0 HG SER A 51 -4.707 10.094 6.447 1.00 0.00 H new ATOM 738 N HIS A 52 -0.132 7.755 6.314 1.00 0.00 N ATOM 739 CA HIS A 52 1.075 7.571 7.160 1.00 0.00 C ATOM 740 C HIS A 52 1.507 6.105 7.094 1.00 0.00 C ATOM 741 O HIS A 52 0.686 5.207 7.058 1.00 0.00 O ATOM 742 CB HIS A 52 0.739 7.944 8.604 1.00 0.00 C ATOM 743 CG HIS A 52 -0.301 6.994 9.128 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.122 6.278 10.301 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.531 6.619 8.643 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.216 5.516 10.481 1.00 0.00 C ATOM 747 NE2 HIS A 52 -2.105 5.688 9.500 1.00 0.00 N ATOM 0 H HIS A 52 -0.522 6.896 5.926 1.00 0.00 H new ATOM 0 HA HIS A 52 1.884 8.208 6.802 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.635 7.899 9.222 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.370 8.969 8.652 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.982 6.991 7.735 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.358 4.847 11.317 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -3.012 5.233 9.401 1.00 0.00 H new ATOM 755 N PHE A 53 2.786 5.851 7.075 1.00 0.00 N ATOM 756 CA PHE A 53 3.255 4.442 7.010 1.00 0.00 C ATOM 757 C PHE A 53 3.011 3.770 8.360 1.00 0.00 C ATOM 758 O PHE A 53 3.602 4.123 9.360 1.00 0.00 O ATOM 759 CB PHE A 53 4.742 4.406 6.675 1.00 0.00 C ATOM 760 CG PHE A 53 4.931 4.787 5.226 1.00 0.00 C ATOM 761 CD1 PHE A 53 4.747 6.114 4.823 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.284 3.813 4.284 1.00 0.00 C ATOM 763 CE1 PHE A 53 4.916 6.470 3.480 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.452 4.167 2.940 1.00 0.00 C ATOM 765 CZ PHE A 53 5.268 5.496 2.538 1.00 0.00 C ATOM 0 H PHE A 53 3.523 6.556 7.102 1.00 0.00 H new ATOM 0 HA PHE A 53 2.706 3.910 6.233 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.289 5.094 7.319 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.145 3.410 6.858 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.474 6.865 5.550 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.427 2.788 4.594 1.00 0.00 H new ATOM 0 HE1 PHE A 53 4.775 7.495 3.171 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.723 3.416 2.213 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.398 5.769 1.501 1.00 0.00 H new ATOM 775 N GLY A 54 2.130 2.814 8.389 1.00 0.00 N ATOM 776 CA GLY A 54 1.814 2.115 9.652 1.00 0.00 C ATOM 777 C GLY A 54 0.368 1.640 9.589 1.00 0.00 C ATOM 778 O GLY A 54 -0.309 1.799 8.592 1.00 0.00 O ATOM 0 H GLY A 54 1.609 2.485 7.576 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.485 1.268 9.795 1.00 0.00 H new ATOM 0 HA3 GLY A 54 1.957 2.783 10.501 1.00 0.00 H new ATOM 782 N LYS A 55 -0.110 1.069 10.642 1.00 0.00 N ATOM 783 CA LYS A 55 -1.515 0.592 10.654 1.00 0.00 C ATOM 784 C LYS A 55 -2.433 1.749 11.051 1.00 0.00 C ATOM 785 O LYS A 55 -2.536 2.103 12.209 1.00 0.00 O ATOM 786 CB LYS A 55 -1.707 -0.564 11.650 1.00 0.00 C ATOM 787 CG LYS A 55 -0.371 -1.063 12.228 1.00 0.00 C ATOM 788 CD LYS A 55 0.166 -0.078 13.272 1.00 0.00 C ATOM 789 CE LYS A 55 -0.041 -0.653 14.674 1.00 0.00 C ATOM 790 NZ LYS A 55 0.510 0.296 15.685 1.00 0.00 N ATOM 0 H LYS A 55 0.411 0.908 11.504 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.761 0.230 9.656 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.353 -0.236 12.464 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.216 -1.389 11.152 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.509 -2.044 12.683 1.00 0.00 H new ATOM 0 HG3 LYS A 55 0.357 -1.183 11.425 1.00 0.00 H new ATOM 0 HD2 LYS A 55 1.225 0.110 13.098 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.347 0.879 13.181 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -1.102 -0.821 14.857 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.454 -1.620 14.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.370 -0.093 16.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.526 0.435 15.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.018 1.209 15.608 1.00 0.00 H new ATOM 804 N CYS A 56 -3.098 2.341 10.097 1.00 0.00 N ATOM 805 CA CYS A 56 -4.009 3.479 10.411 1.00 0.00 C ATOM 806 C CYS A 56 -4.864 3.131 11.634 1.00 0.00 C ATOM 807 O CYS A 56 -4.615 3.698 12.686 1.00 0.00 O ATOM 808 CB CYS A 56 -4.921 3.753 9.212 1.00 0.00 C ATOM 809 SG CYS A 56 -4.840 5.510 8.785 1.00 0.00 S ATOM 810 OXT CYS A 56 -5.753 2.307 11.497 1.00 0.00 O ATOM 0 H CYS A 56 -3.050 2.085 9.111 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.415 4.367 10.625 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -4.613 3.146 8.361 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.947 3.472 9.450 1.00 0.00 H new