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 170:sc= -0.378 USER MOD Set 1.2: A 33 ASN : amide:sc= -7.55! C(o=-16!,f=-25!) USER MOD Set 1.3: A 36 ASN : amide:sc= -8.2! C(o=-16!,f=-37!) USER MOD Set 2.1: A 26 SER OG : rot -64:sc= 0.52 USER MOD Set 2.2: A 49 THR OG1 : rot 8:sc= -0.165 USER MOD Set 3.1: A 11 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 34 LYS NZ :NH3+ -165:sc= -2.95! (180deg=-3.85!) USER MOD Single : A 5 SER OG : rot 15:sc= 0.89 USER MOD Single : A 9 SER OG : rot -44:sc= 0.24 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= -0.412! C(o=-1.9!,f=-0.41!) USER MOD Single : A 29 LYS NZ :NH3+ -164:sc=-0.00422 (180deg=-0.273) USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.642 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -8.05! C(o=-8.1!,f=-15!) USER MOD Single : A 44 SER OG : rot -103:sc= 1.14 USER MOD Single : A 45 ASN : amide:sc= -9.03! C(o=-9!,f=-12!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 109:sc= 0.0827 USER MOD Single : A 52 HIS : no HD1:sc= -9.96! C(o=-10!,f=-19!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 5.091 7.194 1.328 1.00 0.00 N ATOM 59 CA SER A 5 6.422 6.530 1.252 1.00 0.00 C ATOM 60 C SER A 5 6.360 5.201 0.473 1.00 0.00 C ATOM 61 O SER A 5 7.247 4.378 0.593 1.00 0.00 O ATOM 62 CB SER A 5 6.926 6.257 2.669 1.00 0.00 C ATOM 63 OG SER A 5 6.163 7.020 3.594 1.00 0.00 O ATOM 0 HA SER A 5 7.100 7.198 0.721 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.842 5.195 2.899 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.981 6.517 2.748 1.00 0.00 H new ATOM 0 HG SER A 5 5.353 7.353 3.154 1.00 0.00 H new ATOM 69 N VAL A 6 5.341 4.967 -0.319 1.00 0.00 N ATOM 70 CA VAL A 6 5.280 3.677 -1.071 1.00 0.00 C ATOM 71 C VAL A 6 5.261 3.941 -2.584 1.00 0.00 C ATOM 72 O VAL A 6 5.512 5.039 -3.040 1.00 0.00 O ATOM 73 CB VAL A 6 4.029 2.888 -0.641 1.00 0.00 C ATOM 74 CG1 VAL A 6 2.856 3.167 -1.586 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.351 1.391 -0.656 1.00 0.00 C ATOM 0 H VAL A 6 4.560 5.604 -0.475 1.00 0.00 H new ATOM 0 HA VAL A 6 6.166 3.086 -0.842 1.00 0.00 H new ATOM 0 HB VAL A 6 3.744 3.202 0.363 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.984 2.599 -1.262 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.621 4.231 -1.570 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.126 2.870 -2.599 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.470 0.826 -0.352 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.645 1.092 -1.662 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.168 1.188 0.036 1.00 0.00 H new ATOM 85 N ASP A 7 4.964 2.932 -3.359 1.00 0.00 N ATOM 86 CA ASP A 7 4.926 3.099 -4.843 1.00 0.00 C ATOM 87 C ASP A 7 3.873 2.153 -5.431 1.00 0.00 C ATOM 88 O ASP A 7 3.279 1.362 -4.724 1.00 0.00 O ATOM 89 CB ASP A 7 6.302 2.758 -5.424 1.00 0.00 C ATOM 90 CG ASP A 7 6.376 3.224 -6.880 1.00 0.00 C ATOM 91 OD1 ASP A 7 6.289 4.420 -7.105 1.00 0.00 O ATOM 92 OD2 ASP A 7 6.519 2.376 -7.746 1.00 0.00 O ATOM 0 H ASP A 7 4.745 1.993 -3.026 1.00 0.00 H new ATOM 0 HA ASP A 7 4.670 4.129 -5.093 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.085 3.239 -4.838 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.476 1.683 -5.366 1.00 0.00 H new ATOM 97 N CYS A 8 3.631 2.224 -6.715 1.00 0.00 N ATOM 98 CA CYS A 8 2.611 1.321 -7.323 1.00 0.00 C ATOM 99 C CYS A 8 2.907 1.106 -8.811 1.00 0.00 C ATOM 100 O CYS A 8 2.013 1.109 -9.633 1.00 0.00 O ATOM 101 CB CYS A 8 1.229 1.953 -7.181 1.00 0.00 C ATOM 102 SG CYS A 8 0.572 1.568 -5.554 1.00 0.00 S ATOM 0 H CYS A 8 4.092 2.863 -7.363 1.00 0.00 H new ATOM 0 HA CYS A 8 2.642 0.360 -6.809 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.294 3.033 -7.315 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.561 1.575 -7.955 1.00 0.00 H new ATOM 107 N SER A 9 4.148 0.929 -9.169 1.00 0.00 N ATOM 108 CA SER A 9 4.478 0.724 -10.609 1.00 0.00 C ATOM 109 C SER A 9 4.470 -0.767 -10.952 1.00 0.00 C ATOM 110 O SER A 9 4.856 -1.158 -12.034 1.00 0.00 O ATOM 111 CB SER A 9 5.860 1.308 -10.905 1.00 0.00 C ATOM 112 OG SER A 9 6.013 1.469 -12.308 1.00 0.00 O ATOM 0 H SER A 9 4.945 0.917 -8.532 1.00 0.00 H new ATOM 0 HA SER A 9 3.727 1.229 -11.216 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.976 2.268 -10.403 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.636 0.649 -10.517 1.00 0.00 H new ATOM 0 HG SER A 9 5.678 0.671 -12.767 1.00 0.00 H new ATOM 118 N GLU A 10 4.036 -1.601 -10.048 1.00 0.00 N ATOM 119 CA GLU A 10 4.016 -3.067 -10.339 1.00 0.00 C ATOM 120 C GLU A 10 2.910 -3.763 -9.538 1.00 0.00 C ATOM 121 O GLU A 10 3.156 -4.735 -8.853 1.00 0.00 O ATOM 122 CB GLU A 10 5.361 -3.689 -9.948 1.00 0.00 C ATOM 123 CG GLU A 10 6.516 -2.926 -10.606 1.00 0.00 C ATOM 124 CD GLU A 10 6.852 -1.685 -9.775 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.129 -1.414 -8.830 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.831 -1.031 -10.095 1.00 0.00 O ATOM 0 H GLU A 10 3.695 -1.335 -9.124 1.00 0.00 H new ATOM 0 HA GLU A 10 3.830 -3.199 -11.405 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.476 -3.671 -8.864 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.387 -4.735 -10.254 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.392 -3.570 -10.686 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.241 -2.634 -11.620 1.00 0.00 H new ATOM 133 N TYR A 11 1.697 -3.293 -9.621 1.00 0.00 N ATOM 134 CA TYR A 11 0.600 -3.946 -8.876 1.00 0.00 C ATOM 135 C TYR A 11 -0.671 -3.947 -9.746 1.00 0.00 C ATOM 136 O TYR A 11 -0.873 -3.061 -10.551 1.00 0.00 O ATOM 137 CB TYR A 11 0.362 -3.202 -7.564 1.00 0.00 C ATOM 138 CG TYR A 11 1.564 -3.401 -6.670 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.731 -4.605 -5.973 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.516 -2.385 -6.545 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.851 -4.790 -5.151 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.635 -2.568 -5.722 1.00 0.00 C ATOM 143 CZ TYR A 11 3.802 -3.771 -5.026 1.00 0.00 C ATOM 144 OH TYR A 11 4.903 -3.954 -4.216 1.00 0.00 O ATOM 0 H TYR A 11 1.423 -2.482 -10.176 1.00 0.00 H new ATOM 0 HA TYR A 11 0.865 -4.977 -8.643 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.204 -2.140 -7.755 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.538 -3.575 -7.076 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.996 -5.391 -6.069 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.389 -1.458 -7.084 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.980 -5.718 -4.614 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.368 -1.781 -5.625 1.00 0.00 H new ATOM 0 HH TYR A 11 5.465 -3.151 -4.241 1.00 0.00 H new ATOM 154 N PRO A 12 -1.464 -4.970 -9.566 1.00 0.00 N ATOM 155 CA PRO A 12 -1.177 -6.019 -8.580 1.00 0.00 C ATOM 156 C PRO A 12 -0.095 -6.983 -9.088 1.00 0.00 C ATOM 157 O PRO A 12 0.086 -7.166 -10.275 1.00 0.00 O ATOM 158 CB PRO A 12 -2.506 -6.763 -8.445 1.00 0.00 C ATOM 159 CG PRO A 12 -3.275 -6.502 -9.764 1.00 0.00 C ATOM 160 CD PRO A 12 -2.703 -5.195 -10.343 1.00 0.00 C ATOM 0 HA PRO A 12 -0.807 -5.608 -7.641 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.343 -7.830 -8.293 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.071 -6.401 -7.586 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.142 -7.328 -10.462 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.345 -6.410 -9.579 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.494 -5.289 -11.409 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.403 -4.367 -10.227 1.00 0.00 H new ATOM 168 N LYS A 13 0.609 -7.613 -8.185 1.00 0.00 N ATOM 169 CA LYS A 13 1.667 -8.587 -8.586 1.00 0.00 C ATOM 170 C LYS A 13 1.102 -10.002 -8.371 1.00 0.00 C ATOM 171 O LYS A 13 -0.018 -10.137 -7.922 1.00 0.00 O ATOM 172 CB LYS A 13 2.922 -8.368 -7.725 1.00 0.00 C ATOM 173 CG LYS A 13 2.938 -6.946 -7.156 1.00 0.00 C ATOM 174 CD LYS A 13 4.373 -6.413 -7.180 1.00 0.00 C ATOM 175 CE LYS A 13 5.278 -7.349 -6.379 1.00 0.00 C ATOM 176 NZ LYS A 13 6.641 -7.352 -6.981 1.00 0.00 N ATOM 0 H LYS A 13 0.495 -7.494 -7.178 1.00 0.00 H new ATOM 0 HA LYS A 13 1.947 -8.452 -9.631 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.943 -9.092 -6.911 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.816 -8.537 -8.325 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.287 -6.299 -7.743 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.553 -6.945 -6.136 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.728 -6.339 -8.208 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.406 -5.409 -6.758 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.328 -7.024 -5.340 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.866 -8.358 -6.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.259 -7.988 -6.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.585 -7.681 -7.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.032 -6.388 -6.960 1.00 0.00 H new ATOM 190 N PRO A 14 1.868 -11.022 -8.694 1.00 0.00 N ATOM 191 CA PRO A 14 1.413 -12.423 -8.532 1.00 0.00 C ATOM 192 C PRO A 14 1.384 -12.846 -7.057 1.00 0.00 C ATOM 193 O PRO A 14 1.238 -14.011 -6.745 1.00 0.00 O ATOM 194 CB PRO A 14 2.451 -13.233 -9.309 1.00 0.00 C ATOM 195 CG PRO A 14 3.714 -12.350 -9.389 1.00 0.00 C ATOM 196 CD PRO A 14 3.234 -10.897 -9.251 1.00 0.00 C ATOM 0 HA PRO A 14 0.395 -12.570 -8.894 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.666 -14.175 -8.805 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.085 -13.481 -10.306 1.00 0.00 H new ATOM 0 HG2 PRO A 14 4.417 -12.604 -8.596 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.234 -12.500 -10.335 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.884 -10.323 -8.590 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.227 -10.386 -10.214 1.00 0.00 H new ATOM 204 N ALA A 15 1.511 -11.921 -6.149 1.00 0.00 N ATOM 205 CA ALA A 15 1.477 -12.288 -4.704 1.00 0.00 C ATOM 206 C ALA A 15 1.813 -11.064 -3.850 1.00 0.00 C ATOM 207 O ALA A 15 2.375 -10.098 -4.324 1.00 0.00 O ATOM 208 CB ALA A 15 2.498 -13.394 -4.431 1.00 0.00 C ATOM 0 H ALA A 15 1.637 -10.927 -6.343 1.00 0.00 H new ATOM 0 HA ALA A 15 0.478 -12.643 -4.449 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.472 -13.661 -3.374 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.255 -14.270 -5.033 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.496 -13.040 -4.691 1.00 0.00 H new ATOM 214 N CYS A 16 1.475 -11.103 -2.590 1.00 0.00 N ATOM 215 CA CYS A 16 1.777 -9.949 -1.696 1.00 0.00 C ATOM 216 C CYS A 16 2.884 -10.343 -0.718 1.00 0.00 C ATOM 217 O CYS A 16 2.817 -11.373 -0.078 1.00 0.00 O ATOM 218 CB CYS A 16 0.519 -9.561 -0.912 1.00 0.00 C ATOM 219 SG CYS A 16 -0.724 -8.909 -2.052 1.00 0.00 S ATOM 0 H CYS A 16 1.001 -11.886 -2.140 1.00 0.00 H new ATOM 0 HA CYS A 16 2.103 -9.100 -2.297 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.124 -10.429 -0.384 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.764 -8.813 -0.157 1.00 0.00 H new ATOM 224 N THR A 17 3.902 -9.535 -0.594 1.00 0.00 N ATOM 225 CA THR A 17 5.005 -9.871 0.350 1.00 0.00 C ATOM 226 C THR A 17 4.404 -10.374 1.662 1.00 0.00 C ATOM 227 O THR A 17 3.305 -10.008 2.029 1.00 0.00 O ATOM 228 CB THR A 17 5.851 -8.623 0.615 1.00 0.00 C ATOM 229 OG1 THR A 17 5.000 -7.547 0.987 1.00 0.00 O ATOM 230 CG2 THR A 17 6.621 -8.253 -0.652 1.00 0.00 C ATOM 0 H THR A 17 4.017 -8.659 -1.104 1.00 0.00 H new ATOM 0 HA THR A 17 5.637 -10.646 -0.083 1.00 0.00 H new ATOM 0 HB THR A 17 6.556 -8.823 1.422 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.542 -6.798 1.312 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.224 -7.364 -0.465 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.272 -9.080 -0.937 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.917 -8.051 -1.459 1.00 0.00 H new ATOM 238 N LEU A 18 5.104 -11.217 2.368 1.00 0.00 N ATOM 239 CA LEU A 18 4.551 -11.742 3.646 1.00 0.00 C ATOM 240 C LEU A 18 4.967 -10.835 4.805 1.00 0.00 C ATOM 241 O LEU A 18 4.261 -10.710 5.787 1.00 0.00 O ATOM 242 CB LEU A 18 5.070 -13.161 3.891 1.00 0.00 C ATOM 243 CG LEU A 18 6.568 -13.224 3.580 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.251 -14.196 4.543 1.00 0.00 C ATOM 245 CD2 LEU A 18 6.769 -13.710 2.142 1.00 0.00 C ATOM 0 H LEU A 18 6.030 -11.563 2.117 1.00 0.00 H new ATOM 0 HA LEU A 18 3.463 -11.763 3.581 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.891 -13.450 4.927 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.529 -13.870 3.264 1.00 0.00 H new ATOM 0 HG LEU A 18 7.004 -12.232 3.696 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.317 -14.240 4.320 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.108 -13.854 5.568 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.815 -15.188 4.428 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.835 -13.755 1.919 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.332 -14.702 2.029 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.283 -13.019 1.453 1.00 0.00 H new ATOM 257 N GLU A 19 6.102 -10.194 4.704 1.00 0.00 N ATOM 258 CA GLU A 19 6.540 -9.291 5.807 1.00 0.00 C ATOM 259 C GLU A 19 5.347 -8.437 6.234 1.00 0.00 C ATOM 260 O GLU A 19 4.584 -7.975 5.410 1.00 0.00 O ATOM 261 CB GLU A 19 7.668 -8.383 5.310 1.00 0.00 C ATOM 262 CG GLU A 19 8.841 -9.241 4.832 1.00 0.00 C ATOM 263 CD GLU A 19 9.266 -8.791 3.434 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.399 -8.676 2.582 1.00 0.00 O ATOM 265 OE2 GLU A 19 10.448 -8.569 3.238 1.00 0.00 O ATOM 0 H GLU A 19 6.740 -10.256 3.911 1.00 0.00 H new ATOM 0 HA GLU A 19 6.903 -9.878 6.650 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.310 -7.752 4.496 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.993 -7.718 6.110 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.678 -9.150 5.525 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.553 -10.292 4.815 1.00 0.00 H new ATOM 272 N TYR A 20 5.157 -8.239 7.508 1.00 0.00 N ATOM 273 CA TYR A 20 3.987 -7.431 7.944 1.00 0.00 C ATOM 274 C TYR A 20 4.350 -5.948 8.014 1.00 0.00 C ATOM 275 O TYR A 20 4.585 -5.402 9.073 1.00 0.00 O ATOM 276 CB TYR A 20 3.502 -7.899 9.318 1.00 0.00 C ATOM 277 CG TYR A 20 2.212 -7.184 9.649 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.224 -7.035 8.666 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.005 -6.662 10.932 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.032 -6.367 8.964 1.00 0.00 C ATOM 281 CE2 TYR A 20 0.812 -5.992 11.230 1.00 0.00 C ATOM 282 CZ TYR A 20 -0.175 -5.845 10.246 1.00 0.00 C ATOM 283 OH TYR A 20 -1.349 -5.183 10.540 1.00 0.00 O ATOM 0 H TYR A 20 5.752 -8.596 8.256 1.00 0.00 H new ATOM 0 HA TYR A 20 3.191 -7.567 7.212 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.346 -8.978 9.316 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.256 -7.688 10.076 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.384 -7.437 7.676 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.765 -6.776 11.691 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.728 -6.254 8.205 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.652 -5.588 12.219 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.332 -4.885 11.473 1.00 0.00 H new ATOM 293 N ARG A 21 4.362 -5.287 6.890 1.00 0.00 N ATOM 294 CA ARG A 21 4.664 -3.830 6.874 1.00 0.00 C ATOM 295 C ARG A 21 3.374 -3.104 6.486 1.00 0.00 C ATOM 296 O ARG A 21 3.163 -2.806 5.331 1.00 0.00 O ATOM 297 CB ARG A 21 5.754 -3.543 5.841 1.00 0.00 C ATOM 298 CG ARG A 21 6.930 -4.494 6.068 1.00 0.00 C ATOM 299 CD ARG A 21 7.617 -4.144 7.388 1.00 0.00 C ATOM 300 NE ARG A 21 7.792 -2.667 7.475 1.00 0.00 N ATOM 301 CZ ARG A 21 8.944 -2.129 7.187 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.847 -1.982 8.118 1.00 0.00 N ATOM 303 NH2 ARG A 21 9.196 -1.737 5.967 1.00 0.00 N ATOM 0 H ARG A 21 4.174 -5.698 5.975 1.00 0.00 H new ATOM 0 HA ARG A 21 5.017 -3.494 7.849 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.358 -3.670 4.833 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.087 -2.508 5.925 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.579 -5.526 6.090 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.639 -4.416 5.244 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.021 -4.501 8.228 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.585 -4.641 7.450 1.00 0.00 H new ATOM 0 HE ARG A 21 7.010 -2.077 7.760 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.651 -2.288 9.071 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.748 -1.561 7.892 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.491 -1.852 5.239 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.098 -1.316 5.743 1.00 0.00 H new ATOM 317 N PRO A 22 2.540 -2.877 7.475 1.00 0.00 N ATOM 318 CA PRO A 22 1.212 -2.239 7.299 1.00 0.00 C ATOM 319 C PRO A 22 1.292 -0.799 6.825 1.00 0.00 C ATOM 320 O PRO A 22 2.002 0.001 7.382 1.00 0.00 O ATOM 321 CB PRO A 22 0.591 -2.298 8.702 1.00 0.00 C ATOM 322 CG PRO A 22 1.758 -2.506 9.687 1.00 0.00 C ATOM 323 CD PRO A 22 2.870 -3.197 8.882 1.00 0.00 C ATOM 0 HA PRO A 22 0.633 -2.751 6.531 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.052 -1.378 8.927 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.128 -3.114 8.774 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.102 -1.554 10.091 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.450 -3.119 10.534 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.855 -2.821 9.157 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.880 -4.273 9.056 1.00 0.00 H new ATOM 331 N LEU A 23 0.539 -0.450 5.812 1.00 0.00 N ATOM 332 CA LEU A 23 0.560 0.953 5.349 1.00 0.00 C ATOM 333 C LEU A 23 -0.813 1.569 5.581 1.00 0.00 C ATOM 334 O LEU A 23 -1.824 1.038 5.169 1.00 0.00 O ATOM 335 CB LEU A 23 0.918 0.984 3.876 1.00 0.00 C ATOM 336 CG LEU A 23 2.280 0.332 3.717 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.119 -1.029 3.053 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.161 1.222 2.859 1.00 0.00 C ATOM 0 H LEU A 23 -0.080 -1.075 5.296 1.00 0.00 H new ATOM 0 HA LEU A 23 1.304 1.527 5.902 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.169 0.452 3.289 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.940 2.010 3.510 1.00 0.00 H new ATOM 0 HG LEU A 23 2.741 0.199 4.696 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.097 -1.496 2.939 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.484 -1.663 3.672 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.661 -0.903 2.072 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.141 0.759 2.741 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.701 1.353 1.879 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.274 2.194 3.340 1.00 0.00 H new ATOM 350 N CYS A 24 -0.855 2.685 6.243 1.00 0.00 N ATOM 351 CA CYS A 24 -2.168 3.335 6.513 1.00 0.00 C ATOM 352 C CYS A 24 -2.618 4.042 5.248 1.00 0.00 C ATOM 353 O CYS A 24 -1.900 4.853 4.697 1.00 0.00 O ATOM 354 CB CYS A 24 -2.015 4.372 7.638 1.00 0.00 C ATOM 355 SG CYS A 24 -3.399 5.549 7.610 1.00 0.00 S ATOM 0 H CYS A 24 -0.041 3.178 6.610 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.898 2.584 6.815 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.978 3.867 8.603 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.072 4.907 7.522 1.00 0.00 H new ATOM 360 N GLY A 25 -3.798 3.768 4.783 1.00 0.00 N ATOM 361 CA GLY A 25 -4.245 4.469 3.566 1.00 0.00 C ATOM 362 C GLY A 25 -4.273 5.962 3.888 1.00 0.00 C ATOM 363 O GLY A 25 -3.712 6.394 4.873 1.00 0.00 O ATOM 0 H GLY A 25 -4.458 3.102 5.186 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.568 4.267 2.736 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.233 4.122 3.263 1.00 0.00 H new ATOM 367 N SER A 26 -4.949 6.751 3.108 1.00 0.00 N ATOM 368 CA SER A 26 -5.021 8.206 3.428 1.00 0.00 C ATOM 369 C SER A 26 -6.270 8.471 4.272 1.00 0.00 C ATOM 370 O SER A 26 -6.342 9.438 5.006 1.00 0.00 O ATOM 371 CB SER A 26 -5.092 9.022 2.138 1.00 0.00 C ATOM 372 OG SER A 26 -5.984 8.392 1.228 1.00 0.00 O ATOM 0 H SER A 26 -5.452 6.459 2.270 1.00 0.00 H new ATOM 0 HA SER A 26 -4.130 8.500 3.983 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.431 10.035 2.354 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.101 9.106 1.693 1.00 0.00 H new ATOM 0 HG SER A 26 -5.627 7.515 0.975 1.00 0.00 H new ATOM 378 N ASP A 27 -7.255 7.623 4.165 1.00 0.00 N ATOM 379 CA ASP A 27 -8.507 7.821 4.949 1.00 0.00 C ATOM 380 C ASP A 27 -8.458 6.976 6.223 1.00 0.00 C ATOM 381 O ASP A 27 -9.471 6.709 6.836 1.00 0.00 O ATOM 382 CB ASP A 27 -9.702 7.387 4.103 1.00 0.00 C ATOM 383 CG ASP A 27 -9.553 5.907 3.748 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.883 5.618 2.770 1.00 0.00 O ATOM 385 OD2 ASP A 27 -10.104 5.087 4.464 1.00 0.00 O ATOM 0 H ASP A 27 -7.247 6.798 3.566 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.604 8.873 5.217 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.630 7.551 4.651 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.758 7.988 3.195 1.00 0.00 H new ATOM 390 N ASN A 28 -7.288 6.555 6.623 1.00 0.00 N ATOM 391 CA ASN A 28 -7.159 5.727 7.859 1.00 0.00 C ATOM 392 C ASN A 28 -7.499 4.267 7.548 1.00 0.00 C ATOM 393 O ASN A 28 -7.952 3.532 8.403 1.00 0.00 O ATOM 394 CB ASN A 28 -8.102 6.250 8.946 1.00 0.00 C ATOM 395 CG ASN A 28 -7.690 5.668 10.300 1.00 0.00 C ATOM 396 OD1 ASN A 28 -7.139 6.446 11.192 1.00 0.00 O flip ATOM 397 ND2 ASN A 28 -7.869 4.492 10.549 1.00 0.00 N flip ATOM 0 H ASN A 28 -6.409 6.750 6.143 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.131 5.791 8.216 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.067 7.339 8.980 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.130 5.971 8.716 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -8.299 3.883 9.853 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.589 4.114 11.454 1.00 0.00 H new ATOM 404 N LYS A 29 -7.279 3.838 6.336 1.00 0.00 N ATOM 405 CA LYS A 29 -7.582 2.422 5.986 1.00 0.00 C ATOM 406 C LYS A 29 -6.289 1.609 6.024 1.00 0.00 C ATOM 407 O LYS A 29 -5.597 1.471 5.035 1.00 0.00 O ATOM 408 CB LYS A 29 -8.172 2.357 4.583 1.00 0.00 C ATOM 409 CG LYS A 29 -9.062 1.120 4.465 1.00 0.00 C ATOM 410 CD LYS A 29 -10.395 1.379 5.170 1.00 0.00 C ATOM 411 CE LYS A 29 -11.175 0.069 5.289 1.00 0.00 C ATOM 412 NZ LYS A 29 -11.433 -0.481 3.929 1.00 0.00 N ATOM 0 H LYS A 29 -6.904 4.404 5.575 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.298 2.016 6.701 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.752 3.257 4.378 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.374 2.317 3.842 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.234 0.882 3.415 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.565 0.258 4.910 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.219 1.800 6.160 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.977 2.111 4.611 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.610 -0.650 5.883 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.118 0.241 5.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.178 -1.205 3.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.740 0.286 3.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.561 -0.908 3.556 1.00 0.00 H new ATOM 426 N THR A 30 -5.960 1.079 7.163 1.00 0.00 N ATOM 427 CA THR A 30 -4.705 0.283 7.290 1.00 0.00 C ATOM 428 C THR A 30 -4.757 -0.937 6.369 1.00 0.00 C ATOM 429 O THR A 30 -5.745 -1.640 6.296 1.00 0.00 O ATOM 430 CB THR A 30 -4.540 -0.189 8.741 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.119 0.905 9.544 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.496 -1.314 8.814 1.00 0.00 C ATOM 0 H THR A 30 -6.507 1.161 8.020 1.00 0.00 H new ATOM 0 HA THR A 30 -3.861 0.911 7.006 1.00 0.00 H new ATOM 0 HB THR A 30 -5.494 -0.568 9.107 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.014 0.608 10.472 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.386 -1.642 9.848 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.822 -2.153 8.200 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.538 -0.946 8.446 1.00 0.00 H new ATOM 440 N TYR A 31 -3.679 -1.205 5.689 1.00 0.00 N ATOM 441 CA TYR A 31 -3.628 -2.389 4.796 1.00 0.00 C ATOM 442 C TYR A 31 -2.591 -3.352 5.374 1.00 0.00 C ATOM 443 O TYR A 31 -1.565 -2.927 5.878 1.00 0.00 O ATOM 444 CB TYR A 31 -3.232 -1.951 3.385 1.00 0.00 C ATOM 445 CG TYR A 31 -4.481 -1.667 2.584 1.00 0.00 C ATOM 446 CD1 TYR A 31 -5.064 -0.394 2.627 1.00 0.00 C ATOM 447 CD2 TYR A 31 -5.055 -2.674 1.800 1.00 0.00 C ATOM 448 CE1 TYR A 31 -6.221 -0.129 1.885 1.00 0.00 C ATOM 449 CE2 TYR A 31 -6.213 -2.408 1.058 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.796 -1.136 1.100 1.00 0.00 C ATOM 451 OH TYR A 31 -7.935 -0.874 0.369 1.00 0.00 O ATOM 0 H TYR A 31 -2.825 -0.648 5.715 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.600 -2.878 4.734 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.604 -1.061 3.430 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.644 -2.731 2.901 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.621 0.383 3.232 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.606 -3.655 1.767 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.670 0.853 1.918 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.656 -3.185 0.453 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.202 -1.680 -0.121 1.00 0.00 H new ATOM 461 N GLY A 32 -2.857 -4.636 5.339 1.00 0.00 N ATOM 462 CA GLY A 32 -1.898 -5.614 5.929 1.00 0.00 C ATOM 463 C GLY A 32 -0.464 -5.187 5.625 1.00 0.00 C ATOM 464 O GLY A 32 0.409 -5.256 6.466 1.00 0.00 O ATOM 0 H GLY A 32 -3.696 -5.045 4.928 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.047 -5.677 7.007 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.084 -6.608 5.523 1.00 0.00 H new ATOM 468 N ASN A 33 -0.222 -4.727 4.432 1.00 0.00 N ATOM 469 CA ASN A 33 1.148 -4.271 4.079 1.00 0.00 C ATOM 470 C ASN A 33 1.128 -3.632 2.693 1.00 0.00 C ATOM 471 O ASN A 33 0.097 -3.225 2.214 1.00 0.00 O ATOM 472 CB ASN A 33 2.143 -5.445 4.138 1.00 0.00 C ATOM 473 CG ASN A 33 1.470 -6.743 3.701 1.00 0.00 C ATOM 474 OD1 ASN A 33 0.439 -7.117 4.220 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.017 -7.453 2.756 1.00 0.00 N ATOM 0 H ASN A 33 -0.913 -4.647 3.686 1.00 0.00 H new ATOM 0 HA ASN A 33 1.479 -3.526 4.803 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.997 -5.237 3.494 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.527 -5.552 5.152 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.579 -8.323 2.453 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.884 -7.139 2.319 1.00 0.00 H new ATOM 482 N LYS A 34 2.264 -3.482 2.076 1.00 0.00 N ATOM 483 CA LYS A 34 2.321 -2.807 0.765 1.00 0.00 C ATOM 484 C LYS A 34 1.456 -3.489 -0.303 1.00 0.00 C ATOM 485 O LYS A 34 0.445 -2.963 -0.690 1.00 0.00 O ATOM 486 CB LYS A 34 3.774 -2.773 0.311 1.00 0.00 C ATOM 487 CG LYS A 34 4.453 -4.117 0.600 1.00 0.00 C ATOM 488 CD LYS A 34 4.963 -4.718 -0.714 1.00 0.00 C ATOM 489 CE LYS A 34 6.265 -4.033 -1.138 1.00 0.00 C ATOM 490 NZ LYS A 34 6.027 -2.575 -1.350 1.00 0.00 N ATOM 0 H LYS A 34 3.163 -3.804 2.434 1.00 0.00 H new ATOM 0 HA LYS A 34 1.919 -1.801 0.886 1.00 0.00 H new ATOM 0 HB2 LYS A 34 3.824 -2.555 -0.756 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.304 -1.972 0.826 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.281 -3.977 1.295 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.748 -4.799 1.076 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.129 -5.788 -0.592 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.210 -4.599 -1.493 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.028 -4.178 -0.373 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.642 -4.486 -2.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.827 -2.165 -1.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.152 -2.442 -1.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.936 -2.101 -0.429 1.00 0.00 H new ATOM 504 N CYS A 35 1.847 -4.623 -0.817 1.00 0.00 N ATOM 505 CA CYS A 35 1.031 -5.275 -1.891 1.00 0.00 C ATOM 506 C CYS A 35 -0.469 -5.130 -1.603 1.00 0.00 C ATOM 507 O CYS A 35 -1.288 -5.139 -2.502 1.00 0.00 O ATOM 508 CB CYS A 35 1.388 -6.756 -1.968 1.00 0.00 C ATOM 509 SG CYS A 35 0.301 -7.572 -3.162 1.00 0.00 S ATOM 0 H CYS A 35 2.691 -5.127 -0.544 1.00 0.00 H new ATOM 0 HA CYS A 35 1.252 -4.785 -2.839 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.430 -6.876 -2.266 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.282 -7.219 -0.987 1.00 0.00 H new ATOM 514 N ASN A 36 -0.831 -5.000 -0.360 1.00 0.00 N ATOM 515 CA ASN A 36 -2.277 -4.863 -0.003 1.00 0.00 C ATOM 516 C ASN A 36 -2.723 -3.404 -0.175 1.00 0.00 C ATOM 517 O ASN A 36 -3.791 -3.122 -0.679 1.00 0.00 O ATOM 518 CB ASN A 36 -2.488 -5.282 1.456 1.00 0.00 C ATOM 519 CG ASN A 36 -1.378 -6.247 1.860 1.00 0.00 C ATOM 520 OD1 ASN A 36 -0.300 -5.827 2.213 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.591 -7.527 1.805 1.00 0.00 N ATOM 0 H ASN A 36 -0.188 -4.982 0.432 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.866 -5.503 -0.660 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -2.480 -4.406 2.104 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.462 -5.757 1.574 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -0.849 -8.179 2.060 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -2.500 -7.880 1.507 1.00 0.00 H new ATOM 528 N PHE A 37 -1.909 -2.479 0.261 1.00 0.00 N ATOM 529 CA PHE A 37 -2.261 -1.034 0.153 1.00 0.00 C ATOM 530 C PHE A 37 -2.217 -0.581 -1.287 1.00 0.00 C ATOM 531 O PHE A 37 -3.065 0.143 -1.769 1.00 0.00 O ATOM 532 CB PHE A 37 -1.239 -0.199 0.928 1.00 0.00 C ATOM 533 CG PHE A 37 -1.607 1.245 0.793 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.899 1.689 1.058 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.640 2.126 0.333 1.00 0.00 C ATOM 536 CE1 PHE A 37 -3.224 3.039 0.857 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.950 3.470 0.137 1.00 0.00 C ATOM 538 CZ PHE A 37 -2.247 3.932 0.397 1.00 0.00 C ATOM 0 H PHE A 37 -1.004 -2.667 0.693 1.00 0.00 H new ATOM 0 HA PHE A 37 -3.265 -0.901 0.556 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.229 -0.491 1.978 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.235 -0.372 0.540 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.648 0.998 1.417 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.358 1.769 0.126 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -4.226 3.389 1.057 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.192 4.154 -0.215 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.493 4.972 0.243 1.00 0.00 H new ATOM 548 N CYS A 38 -1.198 -0.979 -1.949 1.00 0.00 N ATOM 549 CA CYS A 38 -1.012 -0.562 -3.359 1.00 0.00 C ATOM 550 C CYS A 38 -2.005 -1.280 -4.264 1.00 0.00 C ATOM 551 O CYS A 38 -2.744 -0.647 -4.975 1.00 0.00 O ATOM 552 CB CYS A 38 0.407 -0.865 -3.830 1.00 0.00 C ATOM 553 SG CYS A 38 0.524 -0.443 -5.572 1.00 0.00 S ATOM 0 H CYS A 38 -0.467 -1.586 -1.578 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.185 0.513 -3.414 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.130 -0.291 -3.251 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.641 -1.919 -3.678 1.00 0.00 H new ATOM 558 N ASN A 39 -2.032 -2.591 -4.261 1.00 0.00 N ATOM 559 CA ASN A 39 -2.999 -3.300 -5.151 1.00 0.00 C ATOM 560 C ASN A 39 -4.338 -2.572 -5.087 1.00 0.00 C ATOM 561 O ASN A 39 -5.041 -2.453 -6.068 1.00 0.00 O ATOM 562 CB ASN A 39 -3.178 -4.746 -4.684 1.00 0.00 C ATOM 563 CG ASN A 39 -1.966 -5.572 -5.107 1.00 0.00 C ATOM 564 OD1 ASN A 39 -0.996 -5.036 -5.603 1.00 0.00 O ATOM 565 ND2 ASN A 39 -1.979 -6.864 -4.931 1.00 0.00 N ATOM 0 H ASN A 39 -1.436 -3.191 -3.690 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.622 -3.308 -6.174 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.293 -4.778 -3.601 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.087 -5.168 -5.113 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.174 -7.425 -5.210 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.794 -7.314 -4.514 1.00 0.00 H new ATOM 572 N ALA A 40 -4.670 -2.046 -3.942 1.00 0.00 N ATOM 573 CA ALA A 40 -5.937 -1.284 -3.821 1.00 0.00 C ATOM 574 C ALA A 40 -5.785 -0.007 -4.646 1.00 0.00 C ATOM 575 O ALA A 40 -6.618 0.333 -5.460 1.00 0.00 O ATOM 576 CB ALA A 40 -6.175 -0.928 -2.350 1.00 0.00 C ATOM 0 H ALA A 40 -4.118 -2.112 -3.087 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.782 -1.871 -4.180 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -7.105 -0.368 -2.257 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.242 -1.842 -1.761 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.347 -0.320 -1.984 1.00 0.00 H new ATOM 582 N VAL A 41 -4.702 0.689 -4.440 1.00 0.00 N ATOM 583 CA VAL A 41 -4.442 1.940 -5.202 1.00 0.00 C ATOM 584 C VAL A 41 -4.582 1.674 -6.705 1.00 0.00 C ATOM 585 O VAL A 41 -5.360 2.307 -7.385 1.00 0.00 O ATOM 586 CB VAL A 41 -3.011 2.399 -4.917 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.640 3.542 -5.864 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.902 2.870 -3.464 1.00 0.00 C ATOM 0 H VAL A 41 -3.977 0.440 -3.767 1.00 0.00 H new ATOM 0 HA VAL A 41 -5.158 2.704 -4.900 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.325 1.567 -5.075 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.620 3.868 -5.659 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.711 3.197 -6.896 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.325 4.377 -5.713 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.882 3.197 -3.263 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.588 3.701 -3.298 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.158 2.049 -2.795 1.00 0.00 H new ATOM 598 N VAL A 42 -3.811 0.759 -7.226 1.00 0.00 N ATOM 599 CA VAL A 42 -3.860 0.453 -8.676 1.00 0.00 C ATOM 600 C VAL A 42 -5.227 -0.141 -9.064 1.00 0.00 C ATOM 601 O VAL A 42 -5.621 -0.088 -10.213 1.00 0.00 O ATOM 602 CB VAL A 42 -2.724 -0.532 -9.007 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.558 -1.567 -7.894 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.024 -1.245 -10.319 1.00 0.00 C ATOM 0 H VAL A 42 -3.140 0.204 -6.696 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.729 1.371 -9.249 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.797 0.035 -9.098 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.750 -2.251 -8.151 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.321 -1.060 -6.958 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.485 -2.128 -7.778 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.217 -1.941 -10.548 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.961 -1.794 -10.229 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.109 -0.511 -11.121 1.00 0.00 H new ATOM 614 N GLU A 43 -5.960 -0.694 -8.134 1.00 0.00 N ATOM 615 CA GLU A 43 -7.293 -1.266 -8.492 1.00 0.00 C ATOM 616 C GLU A 43 -8.371 -0.202 -8.289 1.00 0.00 C ATOM 617 O GLU A 43 -9.541 -0.438 -8.519 1.00 0.00 O ATOM 618 CB GLU A 43 -7.606 -2.480 -7.610 1.00 0.00 C ATOM 619 CG GLU A 43 -8.369 -3.522 -8.429 1.00 0.00 C ATOM 620 CD GLU A 43 -9.857 -3.170 -8.442 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.370 -2.815 -7.393 1.00 0.00 O ATOM 622 OE2 GLU A 43 -10.458 -3.260 -9.500 1.00 0.00 O ATOM 0 H GLU A 43 -5.698 -0.775 -7.152 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.274 -1.582 -9.535 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.682 -2.911 -7.224 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.199 -2.174 -6.748 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.983 -3.553 -9.448 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.223 -4.514 -8.002 1.00 0.00 H new ATOM 629 N SER A 44 -7.990 0.964 -7.846 1.00 0.00 N ATOM 630 CA SER A 44 -8.999 2.035 -7.612 1.00 0.00 C ATOM 631 C SER A 44 -8.677 3.258 -8.474 1.00 0.00 C ATOM 632 O SER A 44 -8.893 4.375 -8.065 1.00 0.00 O ATOM 633 CB SER A 44 -8.969 2.435 -6.135 1.00 0.00 C ATOM 634 OG SER A 44 -7.619 2.566 -5.712 1.00 0.00 O ATOM 0 H SER A 44 -7.026 1.221 -7.636 1.00 0.00 H new ATOM 0 HA SER A 44 -9.988 1.663 -7.879 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.501 3.376 -5.990 1.00 0.00 H new ATOM 0 HB3 SER A 44 -9.480 1.684 -5.532 1.00 0.00 H new ATOM 0 HG SER A 44 -7.364 1.781 -5.184 1.00 0.00 H new ATOM 640 N ASN A 45 -8.151 3.049 -9.655 1.00 0.00 N ATOM 641 CA ASN A 45 -7.796 4.193 -10.552 1.00 0.00 C ATOM 642 C ASN A 45 -6.794 5.108 -9.841 1.00 0.00 C ATOM 643 O ASN A 45 -6.577 6.239 -10.225 1.00 0.00 O ATOM 644 CB ASN A 45 -9.048 4.988 -10.972 1.00 0.00 C ATOM 645 CG ASN A 45 -9.454 5.985 -9.885 1.00 0.00 C ATOM 646 OD1 ASN A 45 -8.706 6.885 -9.559 1.00 0.00 O ATOM 647 ND2 ASN A 45 -10.618 5.863 -9.307 1.00 0.00 N ATOM 0 H ASN A 45 -7.950 2.126 -10.040 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.343 3.793 -11.459 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.850 5.520 -11.903 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -9.871 4.301 -11.166 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.899 6.523 -8.582 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -11.246 5.108 -9.580 1.00 0.00 H new ATOM 654 N GLY A 46 -6.168 4.603 -8.816 1.00 0.00 N ATOM 655 CA GLY A 46 -5.155 5.401 -8.066 1.00 0.00 C ATOM 656 C GLY A 46 -5.812 6.606 -7.395 1.00 0.00 C ATOM 657 O GLY A 46 -5.183 7.618 -7.161 1.00 0.00 O ATOM 0 H GLY A 46 -6.316 3.659 -8.460 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.675 4.775 -7.313 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.373 5.738 -8.746 1.00 0.00 H new ATOM 661 N THR A 47 -7.065 6.500 -7.060 1.00 0.00 N ATOM 662 CA THR A 47 -7.751 7.631 -6.380 1.00 0.00 C ATOM 663 C THR A 47 -7.510 7.509 -4.877 1.00 0.00 C ATOM 664 O THR A 47 -7.655 8.457 -4.131 1.00 0.00 O ATOM 665 CB THR A 47 -9.255 7.576 -6.663 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.890 8.692 -6.057 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.837 6.285 -6.089 1.00 0.00 C ATOM 0 H THR A 47 -7.645 5.678 -7.228 1.00 0.00 H new ATOM 0 HA THR A 47 -7.359 8.578 -6.750 1.00 0.00 H new ATOM 0 HB THR A 47 -9.423 7.601 -7.740 1.00 0.00 H new ATOM 0 HG1 THR A 47 -10.852 8.659 -6.239 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.907 6.247 -6.291 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.349 5.428 -6.554 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.670 6.258 -5.012 1.00 0.00 H new ATOM 675 N LEU A 48 -7.132 6.342 -4.432 1.00 0.00 N ATOM 676 CA LEU A 48 -6.868 6.138 -2.991 1.00 0.00 C ATOM 677 C LEU A 48 -5.464 6.652 -2.669 1.00 0.00 C ATOM 678 O LEU A 48 -4.498 6.286 -3.309 1.00 0.00 O ATOM 679 CB LEU A 48 -6.964 4.638 -2.684 1.00 0.00 C ATOM 680 CG LEU A 48 -6.233 4.326 -1.378 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.968 4.988 -0.218 1.00 0.00 C ATOM 682 CD2 LEU A 48 -6.195 2.813 -1.161 1.00 0.00 C ATOM 0 H LEU A 48 -6.995 5.517 -5.016 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.595 6.679 -2.386 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -8.010 4.340 -2.606 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.529 4.062 -3.501 1.00 0.00 H new ATOM 0 HG LEU A 48 -5.214 4.709 -1.431 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.449 4.767 0.715 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.994 6.067 -0.372 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.987 4.604 -0.166 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -5.674 2.592 -0.230 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -7.213 2.427 -1.107 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -5.671 2.339 -1.991 1.00 0.00 H new ATOM 694 N THR A 49 -5.341 7.490 -1.680 1.00 0.00 N ATOM 695 CA THR A 49 -3.997 8.017 -1.315 1.00 0.00 C ATOM 696 C THR A 49 -3.600 7.456 0.045 1.00 0.00 C ATOM 697 O THR A 49 -4.374 6.800 0.698 1.00 0.00 O ATOM 698 CB THR A 49 -4.040 9.547 -1.249 1.00 0.00 C ATOM 699 OG1 THR A 49 -5.218 9.957 -0.565 1.00 0.00 O ATOM 700 CG2 THR A 49 -4.045 10.124 -2.665 1.00 0.00 C ATOM 0 H THR A 49 -6.113 7.833 -1.108 1.00 0.00 H new ATOM 0 HA THR A 49 -3.267 7.716 -2.067 1.00 0.00 H new ATOM 0 HB THR A 49 -3.162 9.911 -0.715 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.663 9.173 -0.181 1.00 0.00 H new ATOM 0 HG21 THR A 49 -4.076 11.212 -2.614 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.142 9.810 -3.189 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.921 9.761 -3.203 1.00 0.00 H new ATOM 708 N LEU A 50 -2.387 7.679 0.459 1.00 0.00 N ATOM 709 CA LEU A 50 -1.921 7.144 1.751 1.00 0.00 C ATOM 710 C LEU A 50 -1.744 8.286 2.749 1.00 0.00 C ATOM 711 O LEU A 50 -1.561 9.427 2.376 1.00 0.00 O ATOM 712 CB LEU A 50 -0.579 6.476 1.462 1.00 0.00 C ATOM 713 CG LEU A 50 0.124 6.018 2.731 1.00 0.00 C ATOM 714 CD1 LEU A 50 -0.048 4.516 2.857 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.614 6.364 2.629 1.00 0.00 C ATOM 0 H LEU A 50 -1.692 8.219 -0.057 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.632 6.439 2.183 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.736 5.619 0.807 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.063 7.174 0.925 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.300 6.513 3.605 1.00 0.00 H new ATOM 0 HD11 LEU A 50 0.450 4.167 3.762 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.110 4.275 2.911 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.392 4.025 1.989 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.126 6.039 3.535 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.047 5.858 1.766 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.730 7.442 2.513 1.00 0.00 H new ATOM 727 N SER A 51 -1.762 7.983 4.015 1.00 0.00 N ATOM 728 CA SER A 51 -1.559 9.033 5.025 1.00 0.00 C ATOM 729 C SER A 51 -0.183 8.796 5.634 1.00 0.00 C ATOM 730 O SER A 51 0.513 9.719 6.005 1.00 0.00 O ATOM 731 CB SER A 51 -2.634 8.960 6.122 1.00 0.00 C ATOM 732 OG SER A 51 -3.400 10.156 6.111 1.00 0.00 O ATOM 0 H SER A 51 -1.910 7.045 4.387 1.00 0.00 H new ATOM 0 HA SER A 51 -1.630 10.019 4.566 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.281 8.099 5.956 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.166 8.824 7.097 1.00 0.00 H new ATOM 0 HG SER A 51 -4.296 9.967 5.761 1.00 0.00 H new ATOM 738 N HIS A 52 0.219 7.548 5.721 1.00 0.00 N ATOM 739 CA HIS A 52 1.559 7.233 6.293 1.00 0.00 C ATOM 740 C HIS A 52 1.744 5.714 6.409 1.00 0.00 C ATOM 741 O HIS A 52 0.825 4.998 6.741 1.00 0.00 O ATOM 742 CB HIS A 52 1.645 7.827 7.705 1.00 0.00 C ATOM 743 CG HIS A 52 0.743 7.025 8.619 1.00 0.00 C ATOM 744 ND1 HIS A 52 1.242 6.252 9.659 1.00 0.00 N ATOM 745 CD2 HIS A 52 -0.618 6.826 8.625 1.00 0.00 C ATOM 746 CE1 HIS A 52 0.197 5.627 10.237 1.00 0.00 C ATOM 747 NE2 HIS A 52 -0.958 5.947 9.649 1.00 0.00 N ATOM 0 H HIS A 52 -0.325 6.739 5.420 1.00 0.00 H new ATOM 0 HA HIS A 52 2.327 7.649 5.642 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.673 7.798 8.066 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.340 8.873 7.695 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.317 7.282 7.939 1.00 0.00 H new ATOM 0 HE1 HIS A 52 0.284 4.950 11.074 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -1.891 5.618 9.897 1.00 0.00 H new ATOM 755 N PHE A 53 2.929 5.220 6.168 1.00 0.00 N ATOM 756 CA PHE A 53 3.160 3.751 6.307 1.00 0.00 C ATOM 757 C PHE A 53 2.680 3.282 7.686 1.00 0.00 C ATOM 758 O PHE A 53 2.056 4.016 8.426 1.00 0.00 O ATOM 759 CB PHE A 53 4.655 3.456 6.188 1.00 0.00 C ATOM 760 CG PHE A 53 5.007 3.280 4.740 1.00 0.00 C ATOM 761 CD1 PHE A 53 4.481 4.159 3.792 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.854 2.240 4.342 1.00 0.00 C ATOM 763 CE1 PHE A 53 4.798 4.002 2.446 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.172 2.079 2.991 1.00 0.00 C ATOM 765 CZ PHE A 53 5.645 2.961 2.041 1.00 0.00 C ATOM 0 H PHE A 53 3.743 5.765 5.883 1.00 0.00 H new ATOM 0 HA PHE A 53 2.611 3.229 5.523 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.235 4.272 6.619 1.00 0.00 H new ATOM 0 HB3 PHE A 53 4.906 2.555 6.748 1.00 0.00 H new ATOM 0 HD1 PHE A 53 3.828 4.961 4.103 1.00 0.00 H new ATOM 0 HD2 PHE A 53 6.261 1.563 5.078 1.00 0.00 H new ATOM 0 HE1 PHE A 53 4.391 4.683 1.713 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.823 1.275 2.681 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.891 2.840 0.996 1.00 0.00 H new ATOM 775 N GLY A 54 2.976 2.060 8.035 1.00 0.00 N ATOM 776 CA GLY A 54 2.561 1.523 9.343 1.00 0.00 C ATOM 777 C GLY A 54 1.057 1.333 9.371 1.00 0.00 C ATOM 778 O GLY A 54 0.344 1.651 8.439 1.00 0.00 O ATOM 0 H GLY A 54 3.498 1.406 7.452 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.060 0.572 9.530 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.865 2.204 10.138 1.00 0.00 H new ATOM 782 N LYS A 55 0.590 0.832 10.457 1.00 0.00 N ATOM 783 CA LYS A 55 -0.876 0.613 10.628 1.00 0.00 C ATOM 784 C LYS A 55 -1.499 1.858 11.259 1.00 0.00 C ATOM 785 O LYS A 55 -1.232 2.188 12.397 1.00 0.00 O ATOM 786 CB LYS A 55 -1.150 -0.598 11.536 1.00 0.00 C ATOM 787 CG LYS A 55 0.104 -0.962 12.338 1.00 0.00 C ATOM 788 CD LYS A 55 -0.266 -1.910 13.479 1.00 0.00 C ATOM 789 CE LYS A 55 0.439 -1.457 14.759 1.00 0.00 C ATOM 790 NZ LYS A 55 -0.487 -0.616 15.570 1.00 0.00 N ATOM 0 H LYS A 55 1.160 0.555 11.256 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.314 0.421 9.648 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.971 -0.372 12.216 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.462 -1.450 10.932 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.839 -1.433 11.686 1.00 0.00 H new ATOM 0 HG3 LYS A 55 0.565 -0.059 12.739 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.346 -1.916 13.627 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.027 -2.930 13.230 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.758 -2.324 15.337 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.337 -0.891 14.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.006 -0.309 16.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.771 0.219 15.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.331 -1.170 15.819 1.00 0.00 H new ATOM 804 N CYS A 56 -2.328 2.551 10.529 1.00 0.00 N ATOM 805 CA CYS A 56 -2.969 3.771 11.089 1.00 0.00 C ATOM 806 C CYS A 56 -3.481 3.477 12.500 1.00 0.00 C ATOM 807 O CYS A 56 -4.528 2.859 12.613 1.00 0.00 O ATOM 808 CB CYS A 56 -4.141 4.182 10.198 1.00 0.00 C ATOM 809 SG CYS A 56 -3.848 5.847 9.556 1.00 0.00 S ATOM 810 OXT CYS A 56 -2.817 3.873 13.444 1.00 0.00 O ATOM 0 H CYS A 56 -2.589 2.325 9.569 1.00 0.00 H new ATOM 0 HA CYS A 56 -2.239 4.580 11.129 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -4.252 3.476 9.375 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.071 4.157 10.766 1.00 0.00 H new