USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 262 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 Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.0111 X(o=-0.011,f=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 180:sc= -0.0167 USER MOD Single : A 36 THR OG1 : rot 29:sc= 0.258 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 30:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 18 -0.332 -0.034 -0.409 1.00 0.00 N ATOM 2 CA PRO A 18 1.102 0.005 -0.148 1.00 0.00 C ATOM 3 C PRO A 18 1.669 1.397 -0.394 1.00 0.00 C ATOM 4 O PRO A 18 1.165 2.145 -1.232 1.00 0.00 O ATOM 5 CB PRO A 18 1.685 -1.033 -1.112 1.00 0.00 C ATOM 6 CG PRO A 18 0.740 -1.044 -2.265 1.00 0.00 C ATOM 7 CD PRO A 18 -0.622 -0.810 -1.665 1.00 0.00 C ATOM 0 HA PRO A 18 1.349 -0.219 0.890 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.692 -0.760 -1.427 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.752 -2.015 -0.644 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.991 -0.266 -2.987 1.00 0.00 H new ATOM 0 HG3 PRO A 18 0.778 -1.995 -2.796 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -1.266 -0.249 -2.342 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -1.130 -1.749 -1.447 1.00 0.00 H new ATOM 17 N THR A 19 2.721 1.741 0.343 1.00 0.00 N ATOM 18 CA THR A 19 3.375 3.034 0.188 1.00 0.00 C ATOM 19 C THR A 19 4.880 2.874 0.015 1.00 0.00 C ATOM 20 O THR A 19 5.430 1.798 0.250 1.00 0.00 O ATOM 21 CB THR A 19 3.102 3.953 1.393 1.00 0.00 C ATOM 22 OG1 THR A 19 3.656 3.368 2.579 1.00 0.00 O ATOM 23 CG2 THR A 19 1.606 4.155 1.583 1.00 0.00 C ATOM 0 H THR A 19 3.138 1.141 1.054 1.00 0.00 H new ATOM 0 HA THR A 19 2.957 3.491 -0.709 1.00 0.00 H new ATOM 0 HB THR A 19 3.567 4.920 1.205 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.483 3.955 3.345 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.433 4.807 2.439 1.00 0.00 H new ATOM 0 HG22 THR A 19 1.184 4.612 0.688 1.00 0.00 H new ATOM 0 HG23 THR A 19 1.128 3.191 1.758 1.00 0.00 H new ATOM 31 N ARG A 20 5.541 3.950 -0.397 1.00 0.00 N ATOM 32 CA ARG A 20 6.988 3.937 -0.577 1.00 0.00 C ATOM 33 C ARG A 20 7.599 5.287 -0.221 1.00 0.00 C ATOM 34 O ARG A 20 7.098 6.334 -0.631 1.00 0.00 O ATOM 35 CB ARG A 20 7.387 3.498 -1.978 1.00 0.00 C ATOM 36 CG ARG A 20 8.885 3.367 -2.204 1.00 0.00 C ATOM 37 CD ARG A 20 9.260 2.893 -3.562 1.00 0.00 C ATOM 38 NE ARG A 20 10.692 2.845 -3.808 1.00 0.00 N ATOM 39 CZ ARG A 20 11.266 2.249 -4.872 1.00 0.00 C ATOM 40 NH1 ARG A 20 10.539 1.619 -5.769 1.00 0.00 N ATOM 41 NH2 ARG A 20 12.582 2.295 -4.978 1.00 0.00 N ATOM 0 H ARG A 20 5.098 4.843 -0.613 1.00 0.00 H new ATOM 0 HA ARG A 20 7.391 3.195 0.113 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.917 2.538 -2.190 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.987 4.214 -2.696 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.353 4.335 -2.028 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.293 2.677 -1.466 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.844 1.897 -3.713 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.798 3.547 -4.302 1.00 0.00 H new ATOM 0 HE ARG A 20 11.305 3.294 -3.128 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.525 1.576 -5.665 1.00 0.00 H new ATOM 0 HH12 ARG A 20 10.989 1.173 -6.568 1.00 0.00 H new ATOM 0 HH21 ARG A 20 13.135 2.772 -4.266 1.00 0.00 H new ATOM 0 HH22 ARG A 20 13.045 1.853 -5.772 1.00 0.00 H new ATOM 55 N THR A 21 8.685 5.255 0.545 1.00 0.00 N ATOM 56 CA THR A 21 9.373 6.475 0.949 1.00 0.00 C ATOM 57 C THR A 21 10.581 6.747 0.062 1.00 0.00 C ATOM 58 O THR A 21 11.524 5.957 0.022 1.00 0.00 O ATOM 59 CB THR A 21 9.833 6.404 2.418 1.00 0.00 C ATOM 60 OG1 THR A 21 8.693 6.235 3.270 1.00 0.00 O ATOM 61 CG2 THR A 21 10.569 7.676 2.807 1.00 0.00 C ATOM 0 H THR A 21 9.107 4.396 0.898 1.00 0.00 H new ATOM 0 HA THR A 21 8.657 7.289 0.841 1.00 0.00 H new ATOM 0 HB THR A 21 10.509 5.556 2.532 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.987 6.188 4.204 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.887 7.609 3.847 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.443 7.800 2.168 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.905 8.532 2.685 1.00 0.00 H new ATOM 69 N VAL A 22 10.546 7.869 -0.649 1.00 0.00 N ATOM 70 CA VAL A 22 11.648 8.259 -1.520 1.00 0.00 C ATOM 71 C VAL A 22 12.084 9.693 -1.249 1.00 0.00 C ATOM 72 O VAL A 22 11.259 10.606 -1.214 1.00 0.00 O ATOM 73 CB VAL A 22 11.270 8.120 -3.007 1.00 0.00 C ATOM 74 CG1 VAL A 22 12.411 8.597 -3.893 1.00 0.00 C ATOM 75 CG2 VAL A 22 10.912 6.678 -3.333 1.00 0.00 C ATOM 0 H VAL A 22 9.765 8.525 -0.639 1.00 0.00 H new ATOM 0 HA VAL A 22 12.475 7.584 -1.300 1.00 0.00 H new ATOM 0 HB VAL A 22 10.398 8.745 -3.200 1.00 0.00 H new ATOM 0 HG11 VAL A 22 12.127 8.492 -4.940 1.00 0.00 H new ATOM 0 HG12 VAL A 22 12.625 9.644 -3.678 1.00 0.00 H new ATOM 0 HG13 VAL A 22 13.300 7.997 -3.696 1.00 0.00 H new ATOM 0 HG21 VAL A 22 10.648 6.598 -4.387 1.00 0.00 H new ATOM 0 HG22 VAL A 22 11.767 6.035 -3.123 1.00 0.00 H new ATOM 0 HG23 VAL A 22 10.065 6.366 -2.722 1.00 0.00 H new ATOM 85 N ALA A 23 13.384 9.884 -1.056 1.00 0.00 N ATOM 86 CA ALA A 23 13.942 11.218 -0.860 1.00 0.00 C ATOM 87 C ALA A 23 14.305 11.864 -2.191 1.00 0.00 C ATOM 88 O ALA A 23 14.866 11.216 -3.074 1.00 0.00 O ATOM 89 CB ALA A 23 15.158 11.154 0.052 1.00 0.00 C ATOM 0 H ALA A 23 14.072 9.132 -1.031 1.00 0.00 H new ATOM 0 HA ALA A 23 13.180 11.837 -0.385 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.563 12.157 0.189 1.00 0.00 H new ATOM 0 HB2 ALA A 23 14.866 10.745 1.019 1.00 0.00 H new ATOM 0 HB3 ALA A 23 15.917 10.514 -0.398 1.00 0.00 H new ATOM 95 N ILE A 24 13.981 13.146 -2.328 1.00 0.00 N ATOM 96 CA ILE A 24 14.210 13.864 -3.576 1.00 0.00 C ATOM 97 C ILE A 24 14.826 15.233 -3.318 1.00 0.00 C ATOM 98 O ILE A 24 14.818 15.726 -2.190 1.00 0.00 O ATOM 99 CB ILE A 24 12.905 14.041 -4.374 1.00 0.00 C ATOM 100 CG1 ILE A 24 11.889 14.852 -3.564 1.00 0.00 C ATOM 101 CG2 ILE A 24 12.326 12.686 -4.752 1.00 0.00 C ATOM 102 CD1 ILE A 24 10.665 15.258 -4.351 1.00 0.00 C ATOM 0 H ILE A 24 13.559 13.709 -1.589 1.00 0.00 H new ATOM 0 HA ILE A 24 14.904 13.261 -4.162 1.00 0.00 H new ATOM 0 HB ILE A 24 13.130 14.587 -5.290 1.00 0.00 H new ATOM 0 HG12 ILE A 24 11.576 14.265 -2.700 1.00 0.00 H new ATOM 0 HG13 ILE A 24 12.377 15.748 -3.181 1.00 0.00 H new ATOM 0 HG21 ILE A 24 11.404 12.829 -5.316 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.045 12.141 -5.364 1.00 0.00 H new ATOM 0 HG23 ILE A 24 12.114 12.116 -3.848 1.00 0.00 H new ATOM 0 HD11 ILE A 24 9.993 15.829 -3.710 1.00 0.00 H new ATOM 0 HD12 ILE A 24 10.965 15.872 -5.200 1.00 0.00 H new ATOM 0 HD13 ILE A 24 10.152 14.366 -4.712 1.00 0.00 H new ATOM 114 N SER A 25 15.359 15.844 -4.370 1.00 0.00 N ATOM 115 CA SER A 25 15.967 17.164 -4.264 1.00 0.00 C ATOM 116 C SER A 25 14.927 18.265 -4.427 1.00 0.00 C ATOM 117 O SER A 25 14.964 19.277 -3.727 1.00 0.00 O ATOM 118 CB SER A 25 17.066 17.319 -5.296 1.00 0.00 C ATOM 119 OG SER A 25 18.106 16.399 -5.101 1.00 0.00 O ATOM 0 H SER A 25 15.382 15.445 -5.308 1.00 0.00 H new ATOM 0 HA SER A 25 16.401 17.257 -3.268 1.00 0.00 H new ATOM 0 HB2 SER A 25 16.647 17.186 -6.294 1.00 0.00 H new ATOM 0 HB3 SER A 25 17.465 18.332 -5.250 1.00 0.00 H new ATOM 0 HG SER A 25 18.793 16.531 -5.788 1.00 0.00 H new ATOM 174 N LEU A 30 10.445 15.346 -10.099 1.00 0.00 N ATOM 175 CA LEU A 30 9.293 14.454 -10.176 1.00 0.00 C ATOM 176 C LEU A 30 8.612 14.550 -11.534 1.00 0.00 C ATOM 177 O LEU A 30 8.621 15.605 -12.170 1.00 0.00 O ATOM 178 CB LEU A 30 8.297 14.776 -9.055 1.00 0.00 C ATOM 179 CG LEU A 30 8.853 14.644 -7.630 1.00 0.00 C ATOM 180 CD1 LEU A 30 7.760 14.949 -6.614 1.00 0.00 C ATOM 181 CD2 LEU A 30 9.403 13.241 -7.427 1.00 0.00 C ATOM 0 HA LEU A 30 9.648 13.431 -10.051 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.935 15.795 -9.194 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.436 14.115 -9.155 1.00 0.00 H new ATOM 0 HG LEU A 30 9.662 15.361 -7.486 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.163 14.853 -5.606 1.00 0.00 H new ATOM 0 HD12 LEU A 30 7.397 15.966 -6.764 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.936 14.247 -6.744 1.00 0.00 H new ATOM 0 HD21 LEU A 30 9.798 13.148 -6.415 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.605 12.513 -7.574 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.201 13.055 -8.146 1.00 0.00 H new ATOM 193 N PRO A 31 8.021 13.445 -11.974 1.00 0.00 N ATOM 194 CA PRO A 31 7.155 13.454 -13.147 1.00 0.00 C ATOM 195 C PRO A 31 6.053 14.497 -13.011 1.00 0.00 C ATOM 196 O PRO A 31 5.544 14.736 -11.917 1.00 0.00 O ATOM 197 CB PRO A 31 6.596 12.029 -13.210 1.00 0.00 C ATOM 198 CG PRO A 31 7.569 11.213 -12.430 1.00 0.00 C ATOM 199 CD PRO A 31 8.045 12.112 -11.321 1.00 0.00 C ATOM 0 HA PRO A 31 7.685 13.724 -14.061 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.597 11.975 -12.778 1.00 0.00 H new ATOM 0 HB3 PRO A 31 6.518 11.678 -14.239 1.00 0.00 H new ATOM 0 HG2 PRO A 31 7.098 10.314 -12.032 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.400 10.887 -13.056 1.00 0.00 H new ATOM 0 HD2 PRO A 31 7.388 12.071 -10.452 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.044 11.843 -10.978 1.00 0.00 H new ATOM 207 N HIS A 32 5.689 15.115 -14.129 1.00 0.00 N ATOM 208 CA HIS A 32 4.834 16.295 -14.109 1.00 0.00 C ATOM 209 C HIS A 32 3.467 15.975 -13.517 1.00 0.00 C ATOM 210 O HIS A 32 2.730 16.873 -13.111 1.00 0.00 O ATOM 211 CB HIS A 32 4.671 16.871 -15.519 1.00 0.00 C ATOM 212 CG HIS A 32 5.911 17.519 -16.051 1.00 0.00 C ATOM 213 ND1 HIS A 32 5.988 18.046 -17.324 1.00 0.00 N ATOM 214 CD2 HIS A 32 7.124 17.722 -15.486 1.00 0.00 C ATOM 215 CE1 HIS A 32 7.195 18.548 -17.516 1.00 0.00 C ATOM 216 NE2 HIS A 32 7.903 18.364 -16.418 1.00 0.00 N ATOM 0 H HIS A 32 5.974 14.817 -15.062 1.00 0.00 H new ATOM 0 HA HIS A 32 5.317 17.040 -13.477 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.370 16.071 -16.196 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.863 17.603 -15.512 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.423 17.433 -14.489 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.543 19.028 -18.419 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.872 18.652 -16.283 1.00 0.00 H new ATOM 224 N ASP A 33 3.136 14.689 -13.469 1.00 0.00 N ATOM 225 CA ASP A 33 1.831 14.252 -12.987 1.00 0.00 C ATOM 226 C ASP A 33 1.867 13.953 -11.494 1.00 0.00 C ATOM 227 O ASP A 33 0.959 13.319 -10.956 1.00 0.00 O ATOM 228 CB ASP A 33 1.361 13.017 -13.758 1.00 0.00 C ATOM 229 CG ASP A 33 2.232 11.783 -13.563 1.00 0.00 C ATOM 230 OD1 ASP A 33 3.197 11.870 -12.841 1.00 0.00 O ATOM 231 OD2 ASP A 33 1.841 10.728 -14.005 1.00 0.00 O ATOM 0 H ASP A 33 3.754 13.931 -13.758 1.00 0.00 H new ATOM 0 HA ASP A 33 1.125 15.065 -13.155 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.342 12.779 -13.452 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.327 13.258 -14.820 1.00 0.00 H new ATOM 236 N TYR A 34 2.920 14.414 -10.829 1.00 0.00 N ATOM 237 CA TYR A 34 3.033 14.278 -9.382 1.00 0.00 C ATOM 238 C TYR A 34 1.927 15.045 -8.668 1.00 0.00 C ATOM 239 O TYR A 34 1.325 15.956 -9.236 1.00 0.00 O ATOM 240 CB TYR A 34 4.403 14.765 -8.903 1.00 0.00 C ATOM 241 CG TYR A 34 4.520 16.270 -8.811 1.00 0.00 C ATOM 242 CD1 TYR A 34 4.070 16.953 -7.692 1.00 0.00 C ATOM 243 CD2 TYR A 34 5.085 17.003 -9.846 1.00 0.00 C ATOM 244 CE1 TYR A 34 4.176 18.328 -7.604 1.00 0.00 C ATOM 245 CE2 TYR A 34 5.196 18.377 -9.768 1.00 0.00 C ATOM 246 CZ TYR A 34 4.740 19.037 -8.645 1.00 0.00 C ATOM 247 OH TYR A 34 4.849 20.406 -8.562 1.00 0.00 O ATOM 0 H TYR A 34 3.709 14.886 -11.270 1.00 0.00 H new ATOM 0 HA TYR A 34 2.927 13.221 -9.138 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.609 14.334 -7.923 1.00 0.00 H new ATOM 0 HB3 TYR A 34 5.169 14.392 -9.583 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.629 16.401 -6.875 1.00 0.00 H new ATOM 0 HD2 TYR A 34 5.443 16.490 -10.726 1.00 0.00 H new ATOM 0 HE1 TYR A 34 3.819 18.845 -6.725 1.00 0.00 H new ATOM 0 HE2 TYR A 34 5.638 18.933 -10.582 1.00 0.00 H new ATOM 0 HH TYR A 34 5.269 20.751 -9.377 1.00 0.00 H new ATOM 257 N CYS A 35 1.664 14.672 -7.421 1.00 0.00 N ATOM 258 CA CYS A 35 0.616 15.311 -6.635 1.00 0.00 C ATOM 259 C CYS A 35 1.159 15.824 -5.307 1.00 0.00 C ATOM 260 O CYS A 35 2.273 15.485 -4.908 1.00 0.00 O ATOM 261 CB CYS A 35 -0.378 14.172 -6.406 1.00 0.00 C ATOM 262 SG CYS A 35 -1.048 13.447 -7.922 1.00 0.00 S ATOM 0 H CYS A 35 2.163 13.929 -6.932 1.00 0.00 H new ATOM 0 HA CYS A 35 0.180 16.179 -7.129 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.113 13.388 -5.829 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.204 14.544 -5.800 1.00 0.00 H new ATOM 0 HG CYS A 35 -1.876 12.492 -7.617 1.00 0.00 H new ATOM 268 N THR A 36 0.364 16.643 -4.626 1.00 0.00 N ATOM 269 CA THR A 36 0.759 17.195 -3.335 1.00 0.00 C ATOM 270 C THR A 36 -0.456 17.448 -2.451 1.00 0.00 C ATOM 271 O THR A 36 -1.544 17.743 -2.943 1.00 0.00 O ATOM 272 CB THR A 36 1.545 18.508 -3.499 1.00 0.00 C ATOM 273 OG1 THR A 36 2.062 18.920 -2.226 1.00 0.00 O ATOM 274 CG2 THR A 36 0.647 19.602 -4.056 1.00 0.00 C ATOM 0 H THR A 36 -0.558 16.939 -4.947 1.00 0.00 H new ATOM 0 HA THR A 36 1.403 16.455 -2.860 1.00 0.00 H new ATOM 0 HB THR A 36 2.366 18.338 -4.195 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.220 18.131 -1.666 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.220 20.523 -4.165 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.262 19.297 -5.029 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.186 19.772 -3.374 1.00 0.00 H new ATOM 299 N PRO A 38 -2.369 19.490 0.920 1.00 0.00 N ATOM 300 CA PRO A 38 -2.478 20.870 1.378 1.00 0.00 C ATOM 301 C PRO A 38 -1.318 21.238 2.295 1.00 0.00 C ATOM 302 O PRO A 38 -0.893 22.392 2.338 1.00 0.00 O ATOM 303 CB PRO A 38 -3.825 20.917 2.106 1.00 0.00 C ATOM 304 CG PRO A 38 -4.642 19.861 1.443 1.00 0.00 C ATOM 305 CD PRO A 38 -3.674 18.756 1.114 1.00 0.00 C ATOM 0 HA PRO A 38 -2.432 21.591 0.562 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -3.708 20.718 3.171 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -4.292 21.897 2.014 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -5.435 19.506 2.102 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -5.123 20.243 0.543 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.609 18.024 1.919 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -3.970 18.215 0.215 1.00 0.00 H new ATOM 313 N GLY A 39 -0.812 20.251 3.026 1.00 0.00 N ATOM 314 CA GLY A 39 0.317 20.464 3.924 1.00 0.00 C ATOM 315 C GLY A 39 1.576 20.832 3.148 1.00 0.00 C ATOM 316 O GLY A 39 2.419 21.584 3.637 1.00 0.00 O ATOM 0 H GLY A 39 -1.166 19.295 3.014 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.078 21.258 4.632 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.497 19.561 4.507 1.00 0.00 H new ATOM 320 N GLY A 40 1.696 20.299 1.937 1.00 0.00 N ATOM 321 CA GLY A 40 2.816 20.625 1.064 1.00 0.00 C ATOM 322 C GLY A 40 3.724 19.419 0.859 1.00 0.00 C ATOM 323 O GLY A 40 4.853 19.553 0.386 1.00 0.00 O ATOM 0 H GLY A 40 1.030 19.638 1.538 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.441 20.969 0.100 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.389 21.446 1.495 1.00 0.00 H new ATOM 327 N THR A 41 3.225 18.241 1.217 1.00 0.00 N ATOM 328 CA THR A 41 3.978 17.005 1.045 1.00 0.00 C ATOM 329 C THR A 41 3.745 16.406 -0.337 1.00 0.00 C ATOM 330 O THR A 41 2.604 16.250 -0.771 1.00 0.00 O ATOM 331 CB THR A 41 3.607 15.962 2.115 1.00 0.00 C ATOM 332 OG1 THR A 41 3.947 16.463 3.413 1.00 0.00 O ATOM 333 CG2 THR A 41 4.348 14.656 1.868 1.00 0.00 C ATOM 0 H THR A 41 2.300 18.116 1.629 1.00 0.00 H new ATOM 0 HA THR A 41 5.032 17.262 1.153 1.00 0.00 H new ATOM 0 HB THR A 41 2.535 15.774 2.061 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.709 15.799 4.093 1.00 0.00 H new ATOM 0 HG21 THR A 41 4.073 13.931 2.634 1.00 0.00 H new ATOM 0 HG22 THR A 41 4.080 14.266 0.886 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.423 14.834 1.906 1.00 0.00 H new ATOM 341 N LEU A 42 4.832 16.073 -1.023 1.00 0.00 N ATOM 342 CA LEU A 42 4.749 15.540 -2.378 1.00 0.00 C ATOM 343 C LEU A 42 4.526 14.033 -2.364 1.00 0.00 C ATOM 344 O LEU A 42 5.016 13.331 -1.480 1.00 0.00 O ATOM 345 CB LEU A 42 6.023 15.884 -3.161 1.00 0.00 C ATOM 346 CG LEU A 42 6.297 17.383 -3.335 1.00 0.00 C ATOM 347 CD1 LEU A 42 7.669 17.594 -3.960 1.00 0.00 C ATOM 348 CD2 LEU A 42 5.210 18.002 -4.200 1.00 0.00 C ATOM 0 H LEU A 42 5.782 16.163 -0.663 1.00 0.00 H new ATOM 0 HA LEU A 42 3.894 16.001 -2.872 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.875 15.431 -2.654 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.959 15.426 -4.148 1.00 0.00 H new ATOM 0 HG LEU A 42 6.288 17.869 -2.360 1.00 0.00 H new ATOM 0 HD11 LEU A 42 7.854 18.662 -4.079 1.00 0.00 H new ATOM 0 HD12 LEU A 42 8.434 17.163 -3.313 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.703 17.109 -4.935 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.406 19.067 -4.323 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.203 17.519 -5.177 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.241 17.864 -3.721 1.00 0.00 H new ATOM 360 N PHE A 43 3.784 13.541 -3.351 1.00 0.00 N ATOM 361 CA PHE A 43 3.580 12.107 -3.514 1.00 0.00 C ATOM 362 C PHE A 43 3.141 11.772 -4.934 1.00 0.00 C ATOM 363 O PHE A 43 2.652 12.634 -5.663 1.00 0.00 O ATOM 364 CB PHE A 43 2.545 11.596 -2.509 1.00 0.00 C ATOM 365 CG PHE A 43 1.150 12.083 -2.777 1.00 0.00 C ATOM 366 CD1 PHE A 43 0.727 13.316 -2.304 1.00 0.00 C ATOM 367 CD2 PHE A 43 0.256 11.308 -3.502 1.00 0.00 C ATOM 368 CE1 PHE A 43 -0.557 13.764 -2.547 1.00 0.00 C ATOM 369 CE2 PHE A 43 -1.028 11.755 -3.747 1.00 0.00 C ATOM 370 CZ PHE A 43 -1.435 12.982 -3.270 1.00 0.00 C ATOM 0 H PHE A 43 3.314 14.115 -4.050 1.00 0.00 H new ATOM 0 HA PHE A 43 4.532 11.610 -3.325 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.548 10.506 -2.521 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.842 11.905 -1.507 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.410 13.933 -1.739 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.567 10.345 -3.879 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -0.874 14.726 -2.171 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.714 11.142 -4.313 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.439 13.331 -3.461 1.00 0.00 H new ATOM 380 N SER A 44 3.319 10.513 -5.320 1.00 0.00 N ATOM 381 CA SER A 44 2.797 10.020 -6.590 1.00 0.00 C ATOM 382 C SER A 44 2.443 8.541 -6.504 1.00 0.00 C ATOM 383 O SER A 44 3.247 7.726 -6.052 1.00 0.00 O ATOM 384 CB SER A 44 3.807 10.258 -7.696 1.00 0.00 C ATOM 385 OG SER A 44 3.343 9.806 -8.939 1.00 0.00 O ATOM 0 H SER A 44 3.821 9.815 -4.771 1.00 0.00 H new ATOM 0 HA SER A 44 1.884 10.569 -6.818 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.031 11.323 -7.759 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.739 9.750 -7.451 1.00 0.00 H new ATOM 0 HG SER A 44 4.022 9.979 -9.624 1.00 0.00 H new ATOM 391 N THR A 45 1.235 8.201 -6.940 1.00 0.00 N ATOM 392 CA THR A 45 0.776 6.817 -6.921 1.00 0.00 C ATOM 393 C THR A 45 0.911 6.173 -8.294 1.00 0.00 C ATOM 394 O THR A 45 0.392 6.685 -9.285 1.00 0.00 O ATOM 395 CB THR A 45 -0.690 6.715 -6.459 1.00 0.00 C ATOM 396 OG1 THR A 45 -0.816 7.253 -5.136 1.00 0.00 O ATOM 397 CG2 THR A 45 -1.149 5.265 -6.459 1.00 0.00 C ATOM 0 H THR A 45 0.556 8.865 -7.311 1.00 0.00 H new ATOM 0 HA THR A 45 1.409 6.286 -6.211 1.00 0.00 H new ATOM 0 HB THR A 45 -1.313 7.283 -7.150 1.00 0.00 H new ATOM 0 HG1 THR A 45 -1.749 7.189 -4.844 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.187 5.212 -6.130 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.066 4.857 -7.466 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.523 4.685 -5.781 1.00 0.00 H new ATOM 422 N PRO A 47 0.650 2.998 -11.215 1.00 0.00 N ATOM 423 CA PRO A 47 -0.439 2.158 -11.697 1.00 0.00 C ATOM 424 C PRO A 47 -0.568 0.891 -10.861 1.00 0.00 C ATOM 425 O PRO A 47 -1.655 0.326 -10.735 1.00 0.00 O ATOM 426 CB PRO A 47 -0.062 1.855 -13.150 1.00 0.00 C ATOM 427 CG PRO A 47 0.778 3.014 -13.566 1.00 0.00 C ATOM 428 CD PRO A 47 1.566 3.394 -12.341 1.00 0.00 C ATOM 0 HA PRO A 47 -1.412 2.643 -11.623 1.00 0.00 H new ATOM 0 HB2 PRO A 47 0.488 0.917 -13.230 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -0.947 1.760 -13.779 1.00 0.00 H new ATOM 0 HG2 PRO A 47 1.438 2.745 -14.391 1.00 0.00 H new ATOM 0 HG3 PRO A 47 0.161 3.844 -13.910 1.00 0.00 H new ATOM 0 HD2 PRO A 47 2.518 2.865 -12.293 1.00 0.00 H new ATOM 0 HD3 PRO A 47 1.793 4.460 -12.321 1.00 0.00 H new ATOM 436 N GLY A 48 0.548 0.447 -10.292 1.00 0.00 N ATOM 437 CA GLY A 48 0.562 -0.756 -9.468 1.00 0.00 C ATOM 438 C GLY A 48 -0.271 -0.567 -8.207 1.00 0.00 C ATOM 439 O GLY A 48 -0.789 -1.532 -7.643 1.00 0.00 O ATOM 0 H GLY A 48 1.455 0.903 -10.387 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.174 -1.598 -10.041 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.588 -1.002 -9.196 1.00 0.00 H new ATOM 443 N GLY A 49 -0.397 0.680 -7.768 1.00 0.00 N ATOM 444 CA GLY A 49 -1.232 1.007 -6.617 1.00 0.00 C ATOM 445 C GLY A 49 -0.384 1.413 -5.418 1.00 0.00 C ATOM 446 O GLY A 49 -0.890 1.543 -4.304 1.00 0.00 O ATOM 0 H GLY A 49 0.069 1.482 -8.192 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.912 1.819 -6.876 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -1.848 0.147 -6.355 1.00 0.00 H new ATOM 450 N THR A 50 0.908 1.610 -5.655 1.00 0.00 N ATOM 451 CA THR A 50 1.828 2.009 -4.596 1.00 0.00 C ATOM 452 C THR A 50 1.951 3.526 -4.516 1.00 0.00 C ATOM 453 O THR A 50 2.332 4.178 -5.488 1.00 0.00 O ATOM 454 CB THR A 50 3.228 1.401 -4.804 1.00 0.00 C ATOM 455 OG1 THR A 50 3.132 -0.029 -4.825 1.00 0.00 O ATOM 456 CG2 THR A 50 4.165 1.827 -3.685 1.00 0.00 C ATOM 0 H THR A 50 1.342 1.500 -6.571 1.00 0.00 H new ATOM 0 HA THR A 50 1.413 1.631 -3.661 1.00 0.00 H new ATOM 0 HB THR A 50 3.627 1.759 -5.753 1.00 0.00 H new ATOM 0 HG1 THR A 50 4.023 -0.415 -4.959 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.149 1.388 -3.848 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.249 2.914 -3.675 1.00 0.00 H new ATOM 0 HG23 THR A 50 3.769 1.485 -2.729 1.00 0.00 H new ATOM 464 N ARG A 51 1.628 4.080 -3.353 1.00 0.00 N ATOM 465 CA ARG A 51 1.749 5.515 -3.129 1.00 0.00 C ATOM 466 C ARG A 51 3.162 5.889 -2.701 1.00 0.00 C ATOM 467 O ARG A 51 3.559 5.649 -1.561 1.00 0.00 O ATOM 468 CB ARG A 51 0.713 6.031 -2.141 1.00 0.00 C ATOM 469 CG ARG A 51 0.789 7.522 -1.854 1.00 0.00 C ATOM 470 CD ARG A 51 -0.276 8.028 -0.951 1.00 0.00 C ATOM 471 NE ARG A 51 -0.148 9.432 -0.596 1.00 0.00 N ATOM 472 CZ ARG A 51 -0.978 10.089 0.239 1.00 0.00 C ATOM 473 NH1 ARG A 51 -2.015 9.486 0.775 1.00 0.00 N ATOM 474 NH2 ARG A 51 -0.735 11.365 0.485 1.00 0.00 N ATOM 0 H ARG A 51 1.280 3.556 -2.550 1.00 0.00 H new ATOM 0 HA ARG A 51 1.548 6.006 -4.081 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -0.281 5.800 -2.525 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.826 5.489 -1.202 1.00 0.00 H new ATOM 0 HG2 ARG A 51 1.760 7.745 -1.412 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.736 8.065 -2.798 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -1.244 7.874 -1.429 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -0.273 7.433 -0.037 1.00 0.00 H new ATOM 0 HE ARG A 51 0.624 9.957 -1.007 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -2.202 8.506 0.561 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -2.633 9.998 1.405 1.00 0.00 H new ATOM 0 HH21 ARG A 51 0.063 11.826 0.047 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -1.345 11.889 1.112 1.00 0.00 H new ATOM 488 N ILE A 52 3.918 6.476 -3.622 1.00 0.00 N ATOM 489 CA ILE A 52 5.280 6.909 -3.333 1.00 0.00 C ATOM 490 C ILE A 52 5.297 8.300 -2.713 1.00 0.00 C ATOM 491 O ILE A 52 5.095 9.300 -3.402 1.00 0.00 O ATOM 492 CB ILE A 52 6.153 6.913 -4.601 1.00 0.00 C ATOM 493 CG1 ILE A 52 6.180 5.518 -5.235 1.00 0.00 C ATOM 494 CG2 ILE A 52 7.562 7.381 -4.276 1.00 0.00 C ATOM 495 CD1 ILE A 52 6.846 5.476 -6.591 1.00 0.00 C ATOM 0 H ILE A 52 3.610 6.663 -4.576 1.00 0.00 H new ATOM 0 HA ILE A 52 5.692 6.193 -2.622 1.00 0.00 H new ATOM 0 HB ILE A 52 5.719 7.609 -5.319 1.00 0.00 H new ATOM 0 HG12 ILE A 52 6.700 4.834 -4.564 1.00 0.00 H new ATOM 0 HG13 ILE A 52 5.157 5.153 -5.332 1.00 0.00 H new ATOM 0 HG21 ILE A 52 8.165 7.377 -5.184 1.00 0.00 H new ATOM 0 HG22 ILE A 52 7.525 8.391 -3.869 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.008 6.710 -3.542 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.826 4.456 -6.975 1.00 0.00 H new ATOM 0 HD12 ILE A 52 6.313 6.133 -7.279 1.00 0.00 H new ATOM 0 HD13 ILE A 52 7.880 5.809 -6.499 1.00 0.00 H new ATOM 507 N ILE A 53 5.537 8.358 -1.408 1.00 0.00 N ATOM 508 CA ILE A 53 5.599 9.628 -0.695 1.00 0.00 C ATOM 509 C ILE A 53 7.009 10.203 -0.713 1.00 0.00 C ATOM 510 O ILE A 53 7.966 9.537 -0.320 1.00 0.00 O ATOM 511 CB ILE A 53 5.133 9.479 0.765 1.00 0.00 C ATOM 512 CG1 ILE A 53 3.682 8.997 0.817 1.00 0.00 C ATOM 513 CG2 ILE A 53 5.286 10.798 1.509 1.00 0.00 C ATOM 514 CD1 ILE A 53 3.223 8.588 2.198 1.00 0.00 C ATOM 0 H ILE A 53 5.692 7.538 -0.821 1.00 0.00 H new ATOM 0 HA ILE A 53 4.926 10.312 -1.213 1.00 0.00 H new ATOM 0 HB ILE A 53 5.760 8.734 1.254 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.032 9.791 0.449 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.566 8.150 0.140 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.952 10.675 2.539 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.333 11.101 1.500 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.683 11.563 1.021 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.185 8.259 2.154 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.847 7.772 2.562 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.305 9.438 2.875 1.00 0.00 H new ATOM 526 N TYR A 54 7.130 11.444 -1.174 1.00 0.00 N ATOM 527 CA TYR A 54 8.435 12.032 -1.454 1.00 0.00 C ATOM 528 C TYR A 54 8.869 12.967 -0.334 1.00 0.00 C ATOM 529 O TYR A 54 8.125 13.863 0.064 1.00 0.00 O ATOM 530 CB TYR A 54 8.406 12.786 -2.786 1.00 0.00 C ATOM 531 CG TYR A 54 8.187 11.897 -3.989 1.00 0.00 C ATOM 532 CD1 TYR A 54 9.198 11.073 -4.458 1.00 0.00 C ATOM 533 CD2 TYR A 54 6.969 11.887 -4.655 1.00 0.00 C ATOM 534 CE1 TYR A 54 9.004 10.258 -5.557 1.00 0.00 C ATOM 535 CE2 TYR A 54 6.763 11.076 -5.755 1.00 0.00 C ATOM 536 CZ TYR A 54 7.784 10.262 -6.203 1.00 0.00 C ATOM 537 OH TYR A 54 7.585 9.454 -7.298 1.00 0.00 O ATOM 0 H TYR A 54 6.340 12.062 -1.361 1.00 0.00 H new ATOM 0 HA TYR A 54 9.160 11.221 -1.521 1.00 0.00 H new ATOM 0 HB2 TYR A 54 7.615 13.535 -2.751 1.00 0.00 H new ATOM 0 HB3 TYR A 54 9.347 13.322 -2.909 1.00 0.00 H new ATOM 0 HD1 TYR A 54 10.154 11.068 -3.956 1.00 0.00 H new ATOM 0 HD2 TYR A 54 6.169 12.524 -4.308 1.00 0.00 H new ATOM 0 HE1 TYR A 54 9.802 9.621 -5.909 1.00 0.00 H new ATOM 0 HE2 TYR A 54 5.809 11.079 -6.261 1.00 0.00 H new ATOM 0 HH TYR A 54 8.140 8.650 -7.217 1.00 0.00 H new ATOM 547 N ASP A 55 10.079 12.753 0.174 1.00 0.00 N ATOM 548 CA ASP A 55 10.679 13.668 1.136 1.00 0.00 C ATOM 549 C ASP A 55 11.600 14.668 0.448 1.00 0.00 C ATOM 550 O ASP A 55 12.710 14.325 0.040 1.00 0.00 O ATOM 551 CB ASP A 55 11.453 12.890 2.205 1.00 0.00 C ATOM 552 CG ASP A 55 12.080 13.761 3.286 1.00 0.00 C ATOM 553 OD1 ASP A 55 12.016 14.961 3.165 1.00 0.00 O ATOM 554 OD2 ASP A 55 12.476 13.227 4.294 1.00 0.00 O ATOM 0 H ASP A 55 10.663 11.952 -0.066 1.00 0.00 H new ATOM 0 HA ASP A 55 9.872 14.223 1.615 1.00 0.00 H new ATOM 0 HB2 ASP A 55 10.778 12.176 2.677 1.00 0.00 H new ATOM 0 HB3 ASP A 55 12.239 12.313 1.719 1.00 0.00 H new ATOM 559 N ARG A 56 11.132 15.904 0.322 1.00 0.00 N ATOM 560 CA ARG A 56 11.858 16.926 -0.423 1.00 0.00 C ATOM 561 C ARG A 56 12.982 17.524 0.414 1.00 0.00 C ATOM 562 O ARG A 56 12.774 17.904 1.566 1.00 0.00 O ATOM 563 CB ARG A 56 10.934 18.005 -0.969 1.00 0.00 C ATOM 564 CG ARG A 56 11.478 18.768 -2.165 1.00 0.00 C ATOM 565 CD ARG A 56 10.546 19.783 -2.721 1.00 0.00 C ATOM 566 NE ARG A 56 10.445 21.002 -1.935 1.00 0.00 N ATOM 567 CZ ARG A 56 9.627 22.032 -2.223 1.00 0.00 C ATOM 568 NH1 ARG A 56 8.865 22.013 -3.295 1.00 0.00 N ATOM 569 NH2 ARG A 56 9.627 23.076 -1.413 1.00 0.00 N ATOM 0 H ARG A 56 10.252 16.223 0.727 1.00 0.00 H new ATOM 0 HA ARG A 56 12.309 16.434 -1.285 1.00 0.00 H new ATOM 0 HB2 ARG A 56 9.987 17.544 -1.251 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.718 18.715 -0.171 1.00 0.00 H new ATOM 0 HG2 ARG A 56 12.404 19.264 -1.874 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.731 18.056 -2.950 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.869 20.041 -3.729 1.00 0.00 H new ATOM 0 HD3 ARG A 56 9.555 19.339 -2.808 1.00 0.00 H new ATOM 0 HE ARG A 56 11.035 21.083 -1.107 1.00 0.00 H new ATOM 0 HH11 ARG A 56 8.888 21.210 -3.923 1.00 0.00 H new ATOM 0 HH12 ARG A 56 8.251 22.802 -3.498 1.00 0.00 H new ATOM 0 HH21 ARG A 56 10.236 23.087 -0.595 1.00 0.00 H new ATOM 0 HH22 ARG A 56 9.018 23.871 -1.606 1.00 0.00 H new ATOM 583 N LYS A 57 14.171 17.605 -0.172 1.00 0.00 N ATOM 584 CA LYS A 57 15.299 18.267 0.472 1.00 0.00 C ATOM 585 C LYS A 57 14.902 19.639 1.002 1.00 0.00 C ATOM 586 O LYS A 57 15.325 20.042 2.086 1.00 0.00 O ATOM 587 CB LYS A 57 16.470 18.399 -0.503 1.00 0.00 C ATOM 588 CG LYS A 57 17.694 19.098 0.075 1.00 0.00 C ATOM 589 CD LYS A 57 18.837 19.133 -0.928 1.00 0.00 C ATOM 590 CE LYS A 57 20.040 19.879 -0.372 1.00 0.00 C ATOM 591 NZ LYS A 57 21.176 19.898 -1.333 1.00 0.00 N ATOM 0 H LYS A 57 14.379 17.220 -1.093 1.00 0.00 H new ATOM 0 HA LYS A 57 15.609 17.652 1.317 1.00 0.00 H new ATOM 0 HB2 LYS A 57 16.760 17.404 -0.840 1.00 0.00 H new ATOM 0 HB3 LYS A 57 16.134 18.948 -1.383 1.00 0.00 H new ATOM 0 HG2 LYS A 57 17.431 20.115 0.365 1.00 0.00 H new ATOM 0 HG3 LYS A 57 18.017 18.582 0.979 1.00 0.00 H new ATOM 0 HD2 LYS A 57 19.127 18.115 -1.188 1.00 0.00 H new ATOM 0 HD3 LYS A 57 18.502 19.613 -1.847 1.00 0.00 H new ATOM 0 HE2 LYS A 57 19.752 20.902 -0.130 1.00 0.00 H new ATOM 0 HE3 LYS A 57 20.360 19.410 0.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 21.975 20.416 -0.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 21.468 18.923 -1.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 20.880 20.369 -2.212 1.00 0.00 H new