USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=12 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 :FLIP no HE2:sc= 0.117 F(o=-1.6,f=0.12) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 180:sc= -0.362 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 111:sc= 1.04 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.0124 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 -0.242 -0.105 -1.053 1.00 0.00 N ATOM 2 CA PRO A 18 1.057 -0.016 -0.397 1.00 0.00 C ATOM 3 C PRO A 18 1.599 1.407 -0.441 1.00 0.00 C ATOM 4 O PRO A 18 1.244 2.190 -1.323 1.00 0.00 O ATOM 5 CB PRO A 18 1.939 -0.994 -1.179 1.00 0.00 C ATOM 6 CG PRO A 18 1.364 -0.995 -2.554 1.00 0.00 C ATOM 7 CD PRO A 18 -0.120 -0.835 -2.366 1.00 0.00 C ATOM 0 HA PRO A 18 1.013 -0.267 0.663 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.981 -0.673 -1.184 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.915 -1.990 -0.738 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.774 -0.181 -3.152 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.596 -1.923 -3.076 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.567 -0.267 -3.182 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.625 -1.800 -2.335 1.00 0.00 H new ATOM 17 N THR A 19 2.461 1.736 0.515 1.00 0.00 N ATOM 18 CA THR A 19 3.033 3.074 0.603 1.00 0.00 C ATOM 19 C THR A 19 4.552 3.016 0.712 1.00 0.00 C ATOM 20 O THR A 19 5.103 2.168 1.412 1.00 0.00 O ATOM 21 CB THR A 19 2.472 3.851 1.808 1.00 0.00 C ATOM 22 OG1 THR A 19 1.046 3.945 1.697 1.00 0.00 O ATOM 23 CG2 THR A 19 3.065 5.251 1.863 1.00 0.00 C ATOM 0 H THR A 19 2.779 1.093 1.241 1.00 0.00 H new ATOM 0 HA THR A 19 2.756 3.595 -0.313 1.00 0.00 H new ATOM 0 HB THR A 19 2.739 3.318 2.721 1.00 0.00 H new ATOM 0 HG1 THR A 19 0.690 4.438 2.465 1.00 0.00 H new ATOM 0 HG21 THR A 19 2.657 5.785 2.721 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.149 5.184 1.959 1.00 0.00 H new ATOM 0 HG23 THR A 19 2.815 5.788 0.948 1.00 0.00 H new ATOM 31 N ARG A 20 5.225 3.927 0.014 1.00 0.00 N ATOM 32 CA ARG A 20 6.681 3.975 0.023 1.00 0.00 C ATOM 33 C ARG A 20 7.183 5.385 0.311 1.00 0.00 C ATOM 34 O ARG A 20 6.443 6.359 0.170 1.00 0.00 O ATOM 35 CB ARG A 20 7.284 3.421 -1.260 1.00 0.00 C ATOM 36 CG ARG A 20 6.943 1.968 -1.550 1.00 0.00 C ATOM 37 CD ARG A 20 7.578 0.994 -0.625 1.00 0.00 C ATOM 38 NE ARG A 20 7.299 -0.399 -0.932 1.00 0.00 N ATOM 39 CZ ARG A 20 6.248 -1.093 -0.454 1.00 0.00 C ATOM 40 NH1 ARG A 20 5.397 -0.542 0.382 1.00 0.00 N ATOM 41 NH2 ARG A 20 6.109 -2.352 -0.829 1.00 0.00 N ATOM 0 H ARG A 20 4.783 4.642 -0.565 1.00 0.00 H new ATOM 0 HA ARG A 20 7.017 3.327 0.833 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.947 4.033 -2.097 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.368 3.522 -1.208 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.861 1.844 -1.502 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.246 1.733 -2.570 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.657 1.147 -0.641 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.241 1.204 0.390 1.00 0.00 H new ATOM 0 HE ARG A 20 7.945 -0.886 -1.554 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.527 0.425 0.678 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.606 -1.082 0.734 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.787 -2.773 -1.464 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.323 -2.903 -0.484 1.00 0.00 H new ATOM 55 N THR A 21 8.445 5.487 0.715 1.00 0.00 N ATOM 56 CA THR A 21 9.052 6.780 1.010 1.00 0.00 C ATOM 57 C THR A 21 10.338 6.979 0.218 1.00 0.00 C ATOM 58 O THR A 21 11.257 6.165 0.295 1.00 0.00 O ATOM 59 CB THR A 21 9.358 6.930 2.512 1.00 0.00 C ATOM 60 OG1 THR A 21 8.145 6.801 3.264 1.00 0.00 O ATOM 61 CG2 THR A 21 9.985 8.287 2.796 1.00 0.00 C ATOM 0 H THR A 21 9.067 4.690 0.846 1.00 0.00 H new ATOM 0 HA THR A 21 8.328 7.541 0.718 1.00 0.00 H new ATOM 0 HB THR A 21 10.060 6.149 2.804 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.341 6.895 4.220 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.194 8.375 3.862 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.914 8.383 2.235 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.296 9.076 2.495 1.00 0.00 H new ATOM 69 N VAL A 22 10.396 8.066 -0.543 1.00 0.00 N ATOM 70 CA VAL A 22 11.569 8.375 -1.351 1.00 0.00 C ATOM 71 C VAL A 22 12.032 9.809 -1.126 1.00 0.00 C ATOM 72 O VAL A 22 11.236 10.746 -1.193 1.00 0.00 O ATOM 73 CB VAL A 22 11.293 8.165 -2.851 1.00 0.00 C ATOM 74 CG1 VAL A 22 12.505 8.570 -3.678 1.00 0.00 C ATOM 75 CG2 VAL A 22 10.923 6.715 -3.128 1.00 0.00 C ATOM 0 H VAL A 22 9.642 8.749 -0.617 1.00 0.00 H new ATOM 0 HA VAL A 22 12.356 7.689 -1.036 1.00 0.00 H new ATOM 0 HB VAL A 22 10.452 8.797 -3.137 1.00 0.00 H new ATOM 0 HG11 VAL A 22 12.292 8.415 -4.736 1.00 0.00 H new ATOM 0 HG12 VAL A 22 12.729 9.622 -3.504 1.00 0.00 H new ATOM 0 HG13 VAL A 22 13.363 7.963 -3.388 1.00 0.00 H new ATOM 0 HG21 VAL A 22 10.731 6.585 -4.193 1.00 0.00 H new ATOM 0 HG22 VAL A 22 11.745 6.066 -2.825 1.00 0.00 H new ATOM 0 HG23 VAL A 22 10.028 6.454 -2.564 1.00 0.00 H new ATOM 85 N ALA A 23 13.323 9.974 -0.857 1.00 0.00 N ATOM 86 CA ALA A 23 13.912 11.300 -0.712 1.00 0.00 C ATOM 87 C ALA A 23 14.327 11.869 -2.062 1.00 0.00 C ATOM 88 O ALA A 23 14.892 11.164 -2.897 1.00 0.00 O ATOM 89 CB ALA A 23 15.102 11.250 0.235 1.00 0.00 C ATOM 0 H ALA A 23 13.982 9.205 -0.735 1.00 0.00 H new ATOM 0 HA ALA A 23 13.155 11.961 -0.289 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.531 12.247 0.333 1.00 0.00 H new ATOM 0 HB2 ALA A 23 14.774 10.898 1.213 1.00 0.00 H new ATOM 0 HB3 ALA A 23 15.855 10.569 -0.162 1.00 0.00 H new ATOM 95 N ILE A 24 14.043 13.151 -2.270 1.00 0.00 N ATOM 96 CA ILE A 24 14.304 13.795 -3.552 1.00 0.00 C ATOM 97 C ILE A 24 14.959 15.157 -3.361 1.00 0.00 C ATOM 98 O ILE A 24 14.958 15.708 -2.260 1.00 0.00 O ATOM 99 CB ILE A 24 13.012 13.968 -4.370 1.00 0.00 C ATOM 100 CG1 ILE A 24 12.013 14.848 -3.614 1.00 0.00 C ATOM 101 CG2 ILE A 24 12.398 12.613 -4.687 1.00 0.00 C ATOM 102 CD1 ILE A 24 10.803 15.240 -4.430 1.00 0.00 C ATOM 0 H ILE A 24 13.632 13.764 -1.566 1.00 0.00 H new ATOM 0 HA ILE A 24 14.984 13.142 -4.099 1.00 0.00 H new ATOM 0 HB ILE A 24 13.261 14.461 -5.310 1.00 0.00 H new ATOM 0 HG12 ILE A 24 11.681 14.319 -2.721 1.00 0.00 H new ATOM 0 HG13 ILE A 24 12.521 15.752 -3.278 1.00 0.00 H new ATOM 0 HG21 ILE A 24 11.485 12.754 -5.266 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.106 12.019 -5.265 1.00 0.00 H new ATOM 0 HG23 ILE A 24 12.162 12.094 -3.758 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.143 15.862 -3.826 1.00 0.00 H new ATOM 0 HD12 ILE A 24 11.123 15.798 -5.310 1.00 0.00 H new ATOM 0 HD13 ILE A 24 10.269 14.343 -4.744 1.00 0.00 H new ATOM 114 N SER A 25 15.518 15.696 -4.439 1.00 0.00 N ATOM 115 CA SER A 25 16.173 16.997 -4.393 1.00 0.00 C ATOM 116 C SER A 25 15.173 18.125 -4.613 1.00 0.00 C ATOM 117 O SER A 25 15.246 19.168 -3.963 1.00 0.00 O ATOM 118 CB SER A 25 17.279 17.062 -5.429 1.00 0.00 C ATOM 119 OG SER A 25 18.276 16.105 -5.196 1.00 0.00 O ATOM 0 H SER A 25 15.530 15.251 -5.357 1.00 0.00 H new ATOM 0 HA SER A 25 16.608 17.123 -3.402 1.00 0.00 H new ATOM 0 HB2 SER A 25 16.855 16.909 -6.421 1.00 0.00 H new ATOM 0 HB3 SER A 25 17.724 18.057 -5.422 1.00 0.00 H new ATOM 0 HG SER A 25 18.968 16.179 -5.886 1.00 0.00 H new ATOM 174 N LEU A 30 10.562 15.174 -10.166 1.00 0.00 N ATOM 175 CA LEU A 30 9.424 14.261 -10.200 1.00 0.00 C ATOM 176 C LEU A 30 8.751 14.271 -11.567 1.00 0.00 C ATOM 177 O LEU A 30 8.625 15.319 -12.200 1.00 0.00 O ATOM 178 CB LEU A 30 8.416 14.632 -9.105 1.00 0.00 C ATOM 179 CG LEU A 30 8.950 14.550 -7.670 1.00 0.00 C ATOM 180 CD1 LEU A 30 7.851 14.919 -6.682 1.00 0.00 C ATOM 181 CD2 LEU A 30 9.468 13.146 -7.400 1.00 0.00 C ATOM 0 HA LEU A 30 9.792 13.252 -10.015 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.064 15.647 -9.287 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.551 13.974 -9.192 1.00 0.00 H new ATOM 0 HG LEU A 30 9.771 15.256 -7.547 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.240 14.858 -5.666 1.00 0.00 H new ATOM 0 HD12 LEU A 30 7.510 15.935 -6.880 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.015 14.228 -6.793 1.00 0.00 H new ATOM 0 HD21 LEU A 30 9.848 13.088 -6.380 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.657 12.428 -7.527 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.271 12.914 -8.100 1.00 0.00 H new ATOM 193 N PRO A 31 8.320 13.097 -12.015 1.00 0.00 N ATOM 194 CA PRO A 31 7.484 12.993 -13.205 1.00 0.00 C ATOM 195 C PRO A 31 6.264 13.900 -13.104 1.00 0.00 C ATOM 196 O PRO A 31 5.667 14.035 -12.035 1.00 0.00 O ATOM 197 CB PRO A 31 7.097 11.511 -13.262 1.00 0.00 C ATOM 198 CG PRO A 31 8.157 10.820 -12.475 1.00 0.00 C ATOM 199 CD PRO A 31 8.515 11.773 -11.366 1.00 0.00 C ATOM 0 HA PRO A 31 7.998 13.315 -14.111 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.109 11.342 -12.833 1.00 0.00 H new ATOM 0 HB3 PRO A 31 7.065 11.148 -14.289 1.00 0.00 H new ATOM 0 HG2 PRO A 31 7.796 9.872 -12.077 1.00 0.00 H new ATOM 0 HG3 PRO A 31 9.024 10.596 -13.096 1.00 0.00 H new ATOM 0 HD2 PRO A 31 7.870 11.647 -10.496 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.541 11.634 -11.025 1.00 0.00 H new ATOM 207 N HIS A 32 5.900 14.520 -14.221 1.00 0.00 N ATOM 208 CA HIS A 32 4.869 15.551 -14.222 1.00 0.00 C ATOM 209 C HIS A 32 3.682 15.145 -13.360 1.00 0.00 C ATOM 210 O HIS A 32 3.128 15.962 -12.625 1.00 0.00 O ATOM 211 CB HIS A 32 4.401 15.846 -15.651 1.00 0.00 C ATOM 212 CG HIS A 32 3.449 16.997 -15.747 1.00 0.00 C ATOM 213 ND1 HIS A 32 2.896 17.780 -14.791 1.00 0.00 N flip ATOM 214 CD2 HIS A 32 2.958 17.458 -16.951 1.00 0.00 C flip ATOM 215 CE1 HIS A 32 2.090 18.690 -15.427 1.00 0.00 C flip ATOM 216 NE2 HIS A 32 2.144 18.476 -16.730 1.00 0.00 N flip ATOM 0 H HIS A 32 6.304 14.327 -15.138 1.00 0.00 H new ATOM 0 HA HIS A 32 5.307 16.455 -13.799 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.272 16.053 -16.273 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.923 14.955 -16.058 1.00 0.00 H new ATOM 0 HD1 HIS A 32 3.050 17.707 -13.785 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.201 17.051 -17.922 1.00 0.00 H new ATOM 0 HE1 HIS A 32 1.506 19.457 -14.941 1.00 0.00 H new ATOM 224 N ASP A 33 3.295 13.878 -13.454 1.00 0.00 N ATOM 225 CA ASP A 33 2.139 13.372 -12.722 1.00 0.00 C ATOM 226 C ASP A 33 2.458 13.195 -11.244 1.00 0.00 C ATOM 227 O ASP A 33 2.723 12.083 -10.785 1.00 0.00 O ATOM 228 CB ASP A 33 1.663 12.048 -13.321 1.00 0.00 C ATOM 229 CG ASP A 33 0.347 11.536 -12.749 1.00 0.00 C ATOM 230 OD1 ASP A 33 -0.251 12.237 -11.967 1.00 0.00 O ATOM 231 OD2 ASP A 33 -0.127 10.526 -13.214 1.00 0.00 O ATOM 0 H ASP A 33 3.766 13.181 -14.031 1.00 0.00 H new ATOM 0 HA ASP A 33 1.339 14.107 -12.812 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.554 12.169 -14.399 1.00 0.00 H new ATOM 0 HB3 ASP A 33 2.433 11.293 -13.161 1.00 0.00 H new ATOM 236 N TYR A 34 2.432 14.296 -10.501 1.00 0.00 N ATOM 237 CA TYR A 34 2.559 14.244 -9.049 1.00 0.00 C ATOM 238 C TYR A 34 1.618 15.236 -8.378 1.00 0.00 C ATOM 239 O TYR A 34 1.084 16.136 -9.026 1.00 0.00 O ATOM 240 CB TYR A 34 4.004 14.524 -8.628 1.00 0.00 C ATOM 241 CG TYR A 34 4.425 15.966 -8.803 1.00 0.00 C ATOM 242 CD1 TYR A 34 4.223 16.895 -7.793 1.00 0.00 C ATOM 243 CD2 TYR A 34 5.026 16.394 -9.978 1.00 0.00 C ATOM 244 CE1 TYR A 34 4.605 18.213 -7.948 1.00 0.00 C ATOM 245 CE2 TYR A 34 5.414 17.709 -10.143 1.00 0.00 C ATOM 246 CZ TYR A 34 5.202 18.616 -9.126 1.00 0.00 C ATOM 247 OH TYR A 34 5.586 19.928 -9.286 1.00 0.00 O ATOM 0 H TYR A 34 2.324 15.236 -10.881 1.00 0.00 H new ATOM 0 HA TYR A 34 2.283 13.240 -8.726 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.128 14.244 -7.582 1.00 0.00 H new ATOM 0 HB3 TYR A 34 4.671 13.888 -9.210 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.759 16.582 -6.869 1.00 0.00 H new ATOM 0 HD2 TYR A 34 5.193 15.687 -10.777 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.438 18.924 -7.153 1.00 0.00 H new ATOM 0 HE2 TYR A 34 5.881 18.026 -11.064 1.00 0.00 H new ATOM 0 HH TYR A 34 5.991 20.045 -10.171 1.00 0.00 H new ATOM 257 N CYS A 35 1.421 15.068 -7.075 1.00 0.00 N ATOM 258 CA CYS A 35 0.501 15.914 -6.324 1.00 0.00 C ATOM 259 C CYS A 35 1.085 16.295 -4.969 1.00 0.00 C ATOM 260 O CYS A 35 2.103 15.747 -4.545 1.00 0.00 O ATOM 261 CB CYS A 35 -0.721 15.013 -6.150 1.00 0.00 C ATOM 262 SG CYS A 35 -1.500 14.499 -7.700 1.00 0.00 S ATOM 0 H CYS A 35 1.887 14.353 -6.516 1.00 0.00 H new ATOM 0 HA CYS A 35 0.281 16.857 -6.824 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.425 14.123 -5.594 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.459 15.537 -5.543 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.522 13.739 -7.441 1.00 0.00 H new ATOM 268 N THR A 36 0.435 17.236 -4.294 1.00 0.00 N ATOM 269 CA THR A 36 0.783 17.572 -2.919 1.00 0.00 C ATOM 270 C THR A 36 -0.407 17.385 -1.987 1.00 0.00 C ATOM 271 O THR A 36 -1.560 17.490 -2.408 1.00 0.00 O ATOM 272 CB THR A 36 1.290 19.022 -2.802 1.00 0.00 C ATOM 273 OG1 THR A 36 0.277 19.924 -3.270 1.00 0.00 O ATOM 274 CG2 THR A 36 2.554 19.214 -3.626 1.00 0.00 C ATOM 0 H THR A 36 -0.337 17.781 -4.678 1.00 0.00 H new ATOM 0 HA THR A 36 1.582 16.892 -2.624 1.00 0.00 H new ATOM 0 HB THR A 36 1.516 19.229 -1.756 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.600 20.846 -3.194 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.897 20.244 -3.531 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.330 18.538 -3.265 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.342 18.997 -4.673 1.00 0.00 H new ATOM 299 N PRO A 38 -2.605 18.503 1.569 1.00 0.00 N ATOM 300 CA PRO A 38 -3.048 19.774 2.130 1.00 0.00 C ATOM 301 C PRO A 38 -1.951 20.418 2.968 1.00 0.00 C ATOM 302 O PRO A 38 -1.853 21.643 3.043 1.00 0.00 O ATOM 303 CB PRO A 38 -4.274 19.404 2.972 1.00 0.00 C ATOM 304 CG PRO A 38 -4.838 18.200 2.298 1.00 0.00 C ATOM 305 CD PRO A 38 -3.646 17.427 1.799 1.00 0.00 C ATOM 0 HA PRO A 38 -3.288 20.513 1.365 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -3.997 19.188 4.004 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -4.997 20.219 3.000 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -5.431 17.603 2.991 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -5.496 18.482 1.476 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.309 16.691 2.529 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -3.874 16.885 0.881 1.00 0.00 H new ATOM 313 N GLY A 39 -1.127 19.587 3.595 1.00 0.00 N ATOM 314 CA GLY A 39 0.012 20.072 4.365 1.00 0.00 C ATOM 315 C GLY A 39 1.112 20.597 3.450 1.00 0.00 C ATOM 316 O GLY A 39 1.824 21.539 3.797 1.00 0.00 O ATOM 0 H GLY A 39 -1.227 18.572 3.585 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.313 20.864 5.040 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.405 19.266 4.985 1.00 0.00 H new ATOM 320 N GLY A 40 1.243 19.984 2.280 1.00 0.00 N ATOM 321 CA GLY A 40 2.183 20.455 1.269 1.00 0.00 C ATOM 322 C GLY A 40 3.327 19.468 1.078 1.00 0.00 C ATOM 323 O GLY A 40 4.457 19.862 0.792 1.00 0.00 O ATOM 0 H GLY A 40 0.710 19.158 2.007 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.661 20.599 0.323 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.582 21.426 1.564 1.00 0.00 H new ATOM 327 N THR A 41 3.028 18.184 1.239 1.00 0.00 N ATOM 328 CA THR A 41 4.016 17.133 1.028 1.00 0.00 C ATOM 329 C THR A 41 3.816 16.451 -0.318 1.00 0.00 C ATOM 330 O THR A 41 2.697 16.089 -0.682 1.00 0.00 O ATOM 331 CB THR A 41 3.961 16.073 2.143 1.00 0.00 C ATOM 332 OG1 THR A 41 4.289 16.680 3.400 1.00 0.00 O ATOM 333 CG2 THR A 41 4.943 14.946 1.857 1.00 0.00 C ATOM 0 H THR A 41 2.107 17.845 1.516 1.00 0.00 H new ATOM 0 HA THR A 41 4.994 17.614 1.046 1.00 0.00 H new ATOM 0 HB THR A 41 2.953 15.661 2.182 1.00 0.00 H new ATOM 0 HG1 THR A 41 4.252 16.005 4.109 1.00 0.00 H new ATOM 0 HG21 THR A 41 4.890 14.206 2.656 1.00 0.00 H new ATOM 0 HG22 THR A 41 4.689 14.474 0.908 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.954 15.350 1.802 1.00 0.00 H new ATOM 341 N LEU A 42 4.908 16.276 -1.056 1.00 0.00 N ATOM 342 CA LEU A 42 4.847 15.677 -2.384 1.00 0.00 C ATOM 343 C LEU A 42 4.512 14.193 -2.304 1.00 0.00 C ATOM 344 O LEU A 42 4.967 13.492 -1.401 1.00 0.00 O ATOM 345 CB LEU A 42 6.177 15.885 -3.121 1.00 0.00 C ATOM 346 CG LEU A 42 6.472 17.331 -3.540 1.00 0.00 C ATOM 347 CD1 LEU A 42 7.953 17.491 -3.852 1.00 0.00 C ATOM 348 CD2 LEU A 42 5.624 17.692 -4.749 1.00 0.00 C ATOM 0 H LEU A 42 5.846 16.541 -0.756 1.00 0.00 H new ATOM 0 HA LEU A 42 4.052 16.171 -2.942 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.987 15.537 -2.481 1.00 0.00 H new ATOM 0 HB3 LEU A 42 6.182 15.257 -4.012 1.00 0.00 H new ATOM 0 HG LEU A 42 6.221 18.006 -2.722 1.00 0.00 H new ATOM 0 HD11 LEU A 42 8.153 18.521 -4.149 1.00 0.00 H new ATOM 0 HD12 LEU A 42 8.540 17.248 -2.966 1.00 0.00 H new ATOM 0 HD13 LEU A 42 8.228 16.819 -4.665 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.834 18.719 -5.047 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.861 17.020 -5.574 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.568 17.596 -4.495 1.00 0.00 H new ATOM 360 N PHE A 43 3.713 13.721 -3.255 1.00 0.00 N ATOM 361 CA PHE A 43 3.499 12.289 -3.434 1.00 0.00 C ATOM 362 C PHE A 43 3.051 11.973 -4.854 1.00 0.00 C ATOM 363 O PHE A 43 2.565 12.846 -5.572 1.00 0.00 O ATOM 364 CB PHE A 43 2.466 11.775 -2.429 1.00 0.00 C ATOM 365 CG PHE A 43 1.063 12.230 -2.716 1.00 0.00 C ATOM 366 CD1 PHE A 43 0.600 13.444 -2.232 1.00 0.00 C ATOM 367 CD2 PHE A 43 0.204 11.445 -3.471 1.00 0.00 C ATOM 368 CE1 PHE A 43 -0.690 13.864 -2.493 1.00 0.00 C ATOM 369 CE2 PHE A 43 -1.086 11.864 -3.736 1.00 0.00 C ATOM 370 CZ PHE A 43 -1.533 13.073 -3.247 1.00 0.00 C ATOM 0 H PHE A 43 3.203 14.309 -3.914 1.00 0.00 H new ATOM 0 HA PHE A 43 4.448 11.784 -3.257 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.490 10.685 -2.422 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.748 12.107 -1.430 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.256 14.069 -1.644 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.547 10.496 -3.856 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.039 14.811 -2.107 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.744 11.244 -4.326 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.541 13.401 -3.454 1.00 0.00 H new ATOM 380 N SER A 44 3.219 10.717 -5.256 1.00 0.00 N ATOM 381 CA SER A 44 2.709 10.248 -6.539 1.00 0.00 C ATOM 382 C SER A 44 2.365 8.766 -6.486 1.00 0.00 C ATOM 383 O SER A 44 3.088 7.971 -5.884 1.00 0.00 O ATOM 384 CB SER A 44 3.723 10.517 -7.634 1.00 0.00 C ATOM 385 OG SER A 44 3.265 10.096 -8.890 1.00 0.00 O ATOM 0 H SER A 44 3.705 10.005 -4.711 1.00 0.00 H new ATOM 0 HA SER A 44 1.794 10.796 -6.762 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.945 11.584 -7.668 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.656 10.005 -7.398 1.00 0.00 H new ATOM 0 HG SER A 44 3.095 10.878 -9.455 1.00 0.00 H new ATOM 391 N THR A 45 1.256 8.397 -7.119 1.00 0.00 N ATOM 392 CA THR A 45 0.816 7.007 -7.148 1.00 0.00 C ATOM 393 C THR A 45 0.999 6.400 -8.532 1.00 0.00 C ATOM 394 O THR A 45 0.502 6.931 -9.525 1.00 0.00 O ATOM 395 CB THR A 45 -0.660 6.874 -6.731 1.00 0.00 C ATOM 396 OG1 THR A 45 -0.831 7.372 -5.398 1.00 0.00 O ATOM 397 CG2 THR A 45 -1.100 5.419 -6.784 1.00 0.00 C ATOM 0 H THR A 45 0.645 9.042 -7.619 1.00 0.00 H new ATOM 0 HA THR A 45 1.436 6.466 -6.433 1.00 0.00 H new ATOM 0 HB THR A 45 -1.270 7.454 -7.424 1.00 0.00 H new ATOM 0 HG1 THR A 45 -1.771 7.288 -5.136 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.146 5.344 -6.486 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.984 5.041 -7.800 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.486 4.828 -6.104 1.00 0.00 H new ATOM 422 N PRO A 47 0.899 3.310 -11.559 1.00 0.00 N ATOM 423 CA PRO A 47 -0.164 2.483 -12.117 1.00 0.00 C ATOM 424 C PRO A 47 -0.347 1.204 -11.309 1.00 0.00 C ATOM 425 O PRO A 47 -1.448 0.655 -11.238 1.00 0.00 O ATOM 426 CB PRO A 47 0.295 2.198 -13.550 1.00 0.00 C ATOM 427 CG PRO A 47 1.151 3.366 -13.905 1.00 0.00 C ATOM 428 CD PRO A 47 1.869 3.735 -12.634 1.00 0.00 C ATOM 0 HA PRO A 47 -1.137 2.974 -12.093 1.00 0.00 H new ATOM 0 HB2 PRO A 47 0.853 1.264 -13.610 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -0.553 2.107 -14.228 1.00 0.00 H new ATOM 0 HG2 PRO A 47 1.857 3.110 -14.695 1.00 0.00 H new ATOM 0 HG3 PRO A 47 0.549 4.197 -14.272 1.00 0.00 H new ATOM 0 HD2 PRO A 47 2.823 3.216 -12.544 1.00 0.00 H new ATOM 0 HD3 PRO A 47 2.082 4.803 -12.586 1.00 0.00 H new ATOM 436 N GLY A 48 0.736 0.734 -10.701 1.00 0.00 N ATOM 437 CA GLY A 48 0.696 -0.480 -9.894 1.00 0.00 C ATOM 438 C GLY A 48 -0.185 -0.295 -8.664 1.00 0.00 C ATOM 439 O GLY A 48 -0.734 -1.259 -8.132 1.00 0.00 O ATOM 0 H GLY A 48 1.654 1.176 -10.752 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.317 -1.307 -10.495 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.706 -0.747 -9.584 1.00 0.00 H new ATOM 443 N GLY A 49 -0.315 0.949 -8.218 1.00 0.00 N ATOM 444 CA GLY A 49 -1.186 1.273 -7.095 1.00 0.00 C ATOM 445 C GLY A 49 -0.380 1.725 -5.885 1.00 0.00 C ATOM 446 O GLY A 49 -0.943 2.141 -4.872 1.00 0.00 O ATOM 0 H GLY A 49 0.173 1.751 -8.618 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.882 2.060 -7.386 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -1.784 0.400 -6.832 1.00 0.00 H new ATOM 450 N THR A 50 0.941 1.641 -5.996 1.00 0.00 N ATOM 451 CA THR A 50 1.828 2.039 -4.909 1.00 0.00 C ATOM 452 C THR A 50 1.886 3.555 -4.772 1.00 0.00 C ATOM 453 O THR A 50 2.190 4.264 -5.732 1.00 0.00 O ATOM 454 CB THR A 50 3.255 1.498 -5.117 1.00 0.00 C ATOM 455 OG1 THR A 50 3.216 0.069 -5.221 1.00 0.00 O ATOM 456 CG2 THR A 50 4.151 1.894 -3.953 1.00 0.00 C ATOM 0 H THR A 50 1.422 1.300 -6.829 1.00 0.00 H new ATOM 0 HA THR A 50 1.416 1.610 -3.995 1.00 0.00 H new ATOM 0 HB THR A 50 3.659 1.925 -6.035 1.00 0.00 H new ATOM 0 HG1 THR A 50 4.124 -0.274 -5.355 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.155 1.503 -4.117 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.192 2.981 -3.879 1.00 0.00 H new ATOM 0 HG23 THR A 50 3.748 1.482 -3.028 1.00 0.00 H new ATOM 464 N ARG A 51 1.593 4.048 -3.573 1.00 0.00 N ATOM 465 CA ARG A 51 1.683 5.475 -3.289 1.00 0.00 C ATOM 466 C ARG A 51 3.052 5.841 -2.730 1.00 0.00 C ATOM 467 O ARG A 51 3.404 5.448 -1.619 1.00 0.00 O ATOM 468 CB ARG A 51 0.563 5.949 -2.374 1.00 0.00 C ATOM 469 CG ARG A 51 0.586 7.434 -2.050 1.00 0.00 C ATOM 470 CD ARG A 51 -0.542 7.895 -1.202 1.00 0.00 C ATOM 471 NE ARG A 51 -0.482 9.299 -0.829 1.00 0.00 N ATOM 472 CZ ARG A 51 -1.320 9.895 0.040 1.00 0.00 C ATOM 473 NH1 ARG A 51 -2.305 9.228 0.600 1.00 0.00 N ATOM 474 NH2 ARG A 51 -1.142 11.179 0.298 1.00 0.00 N ATOM 0 H ARG A 51 1.291 3.479 -2.782 1.00 0.00 H new ATOM 0 HA ARG A 51 1.559 5.999 -4.237 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -0.393 5.708 -2.839 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.614 5.388 -1.441 1.00 0.00 H new ATOM 0 HG2 ARG A 51 1.523 7.669 -1.545 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.577 7.997 -2.983 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -1.477 7.713 -1.732 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -0.568 7.292 -0.294 1.00 0.00 H new ATOM 0 HE ARG A 51 0.246 9.872 -1.255 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -2.444 8.242 0.378 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -2.930 9.696 1.256 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -0.386 11.691 -0.157 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -1.761 11.658 0.952 1.00 0.00 H new ATOM 488 N ILE A 52 3.820 6.595 -3.509 1.00 0.00 N ATOM 489 CA ILE A 52 5.151 7.021 -3.090 1.00 0.00 C ATOM 490 C ILE A 52 5.124 8.438 -2.532 1.00 0.00 C ATOM 491 O ILE A 52 4.852 9.396 -3.255 1.00 0.00 O ATOM 492 CB ILE A 52 6.157 6.956 -4.253 1.00 0.00 C ATOM 493 CG1 ILE A 52 6.260 5.527 -4.792 1.00 0.00 C ATOM 494 CG2 ILE A 52 7.521 7.459 -3.806 1.00 0.00 C ATOM 495 CD1 ILE A 52 7.052 5.412 -6.074 1.00 0.00 C ATOM 0 H ILE A 52 3.544 6.924 -4.434 1.00 0.00 H new ATOM 0 HA ILE A 52 5.470 6.332 -2.308 1.00 0.00 H new ATOM 0 HB ILE A 52 5.800 7.601 -5.056 1.00 0.00 H new ATOM 0 HG12 ILE A 52 6.722 4.895 -4.033 1.00 0.00 H new ATOM 0 HG13 ILE A 52 5.255 5.140 -4.961 1.00 0.00 H new ATOM 0 HG21 ILE A 52 8.220 7.406 -4.641 1.00 0.00 H new ATOM 0 HG22 ILE A 52 7.435 8.492 -3.469 1.00 0.00 H new ATOM 0 HG23 ILE A 52 7.887 6.840 -2.987 1.00 0.00 H new ATOM 0 HD11 ILE A 52 7.080 4.370 -6.392 1.00 0.00 H new ATOM 0 HD12 ILE A 52 6.580 6.016 -6.849 1.00 0.00 H new ATOM 0 HD13 ILE A 52 8.069 5.767 -5.907 1.00 0.00 H new ATOM 507 N ILE A 53 5.409 8.565 -1.241 1.00 0.00 N ATOM 508 CA ILE A 53 5.508 9.872 -0.603 1.00 0.00 C ATOM 509 C ILE A 53 6.938 10.396 -0.641 1.00 0.00 C ATOM 510 O ILE A 53 7.877 9.695 -0.260 1.00 0.00 O ATOM 511 CB ILE A 53 5.027 9.826 0.859 1.00 0.00 C ATOM 512 CG1 ILE A 53 3.555 9.410 0.923 1.00 0.00 C ATOM 513 CG2 ILE A 53 5.232 11.176 1.529 1.00 0.00 C ATOM 514 CD1 ILE A 53 3.065 9.110 2.321 1.00 0.00 C ATOM 0 H ILE A 53 5.576 7.777 -0.615 1.00 0.00 H new ATOM 0 HA ILE A 53 4.862 10.546 -1.166 1.00 0.00 H new ATOM 0 HB ILE A 53 5.618 9.084 1.396 1.00 0.00 H new ATOM 0 HG12 ILE A 53 2.944 10.205 0.497 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.409 8.528 0.300 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.887 11.126 2.562 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.291 11.433 1.513 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.665 11.938 0.994 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.014 8.823 2.284 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.650 8.293 2.744 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.177 9.997 2.944 1.00 0.00 H new ATOM 526 N TYR A 54 7.098 11.633 -1.101 1.00 0.00 N ATOM 527 CA TYR A 54 8.419 12.175 -1.395 1.00 0.00 C ATOM 528 C TYR A 54 8.869 13.147 -0.311 1.00 0.00 C ATOM 529 O TYR A 54 8.116 14.033 0.093 1.00 0.00 O ATOM 530 CB TYR A 54 8.420 12.872 -2.757 1.00 0.00 C ATOM 531 CG TYR A 54 8.166 11.942 -3.922 1.00 0.00 C ATOM 532 CD1 TYR A 54 9.156 11.083 -4.376 1.00 0.00 C ATOM 533 CD2 TYR A 54 6.936 11.925 -4.566 1.00 0.00 C ATOM 534 CE1 TYR A 54 8.929 10.231 -5.439 1.00 0.00 C ATOM 535 CE2 TYR A 54 6.698 11.076 -5.630 1.00 0.00 C ATOM 536 CZ TYR A 54 7.699 10.231 -6.064 1.00 0.00 C ATOM 537 OH TYR A 54 7.468 9.385 -7.125 1.00 0.00 O ATOM 0 H TYR A 54 6.329 12.279 -1.278 1.00 0.00 H new ATOM 0 HA TYR A 54 9.123 11.343 -1.421 1.00 0.00 H new ATOM 0 HB2 TYR A 54 7.659 13.652 -2.755 1.00 0.00 H new ATOM 0 HB3 TYR A 54 9.382 13.365 -2.901 1.00 0.00 H new ATOM 0 HD1 TYR A 54 10.121 11.080 -3.890 1.00 0.00 H new ATOM 0 HD2 TYR A 54 6.152 12.587 -4.229 1.00 0.00 H new ATOM 0 HE1 TYR A 54 9.711 9.568 -5.779 1.00 0.00 H new ATOM 0 HE2 TYR A 54 5.735 11.074 -6.119 1.00 0.00 H new ATOM 0 HH TYR A 54 8.011 8.576 -7.022 1.00 0.00 H new ATOM 547 N ASP A 55 10.100 12.974 0.157 1.00 0.00 N ATOM 548 CA ASP A 55 10.706 13.919 1.087 1.00 0.00 C ATOM 549 C ASP A 55 11.667 14.859 0.371 1.00 0.00 C ATOM 550 O ASP A 55 12.776 14.467 0.006 1.00 0.00 O ATOM 551 CB ASP A 55 11.435 13.176 2.209 1.00 0.00 C ATOM 552 CG ASP A 55 12.066 14.081 3.258 1.00 0.00 C ATOM 553 OD1 ASP A 55 12.030 15.276 3.082 1.00 0.00 O ATOM 554 OD2 ASP A 55 12.436 13.586 4.295 1.00 0.00 O ATOM 0 H ASP A 55 10.698 12.187 -0.093 1.00 0.00 H new ATOM 0 HA ASP A 55 9.905 14.517 1.521 1.00 0.00 H new ATOM 0 HB2 ASP A 55 10.731 12.506 2.702 1.00 0.00 H new ATOM 0 HB3 ASP A 55 12.214 12.553 1.769 1.00 0.00 H new ATOM 559 N ARG A 56 11.237 16.100 0.174 1.00 0.00 N ATOM 560 CA ARG A 56 12.013 17.068 -0.592 1.00 0.00 C ATOM 561 C ARG A 56 13.129 17.670 0.251 1.00 0.00 C ATOM 562 O ARG A 56 12.899 18.111 1.378 1.00 0.00 O ATOM 563 CB ARG A 56 11.137 18.146 -1.210 1.00 0.00 C ATOM 564 CG ARG A 56 11.738 18.843 -2.422 1.00 0.00 C ATOM 565 CD ARG A 56 10.856 19.868 -3.038 1.00 0.00 C ATOM 566 NE ARG A 56 10.769 21.113 -2.294 1.00 0.00 N ATOM 567 CZ ARG A 56 10.013 22.168 -2.654 1.00 0.00 C ATOM 568 NH1 ARG A 56 9.307 22.150 -3.763 1.00 0.00 N ATOM 569 NH2 ARG A 56 10.016 23.235 -1.873 1.00 0.00 N ATOM 0 H ARG A 56 10.354 16.460 0.535 1.00 0.00 H new ATOM 0 HA ARG A 56 12.474 16.527 -1.418 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.186 17.699 -1.501 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.918 18.896 -0.450 1.00 0.00 H new ATOM 0 HG2 ARG A 56 12.674 19.316 -2.127 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.983 18.093 -3.174 1.00 0.00 H new ATOM 0 HD2 ARG A 56 11.218 20.084 -4.043 1.00 0.00 H new ATOM 0 HD3 ARG A 56 9.854 19.451 -3.143 1.00 0.00 H new ATOM 0 HE ARG A 56 11.319 21.194 -1.439 1.00 0.00 H new ATOM 0 HH11 ARG A 56 9.326 21.328 -4.366 1.00 0.00 H new ATOM 0 HH12 ARG A 56 8.740 22.958 -4.020 1.00 0.00 H new ATOM 0 HH21 ARG A 56 10.581 23.244 -1.024 1.00 0.00 H new ATOM 0 HH22 ARG A 56 9.453 24.049 -2.120 1.00 0.00 H new ATOM 583 N LYS A 57 14.337 17.687 -0.300 1.00 0.00 N ATOM 584 CA LYS A 57 15.468 18.337 0.353 1.00 0.00 C ATOM 585 C LYS A 57 15.100 19.735 0.832 1.00 0.00 C ATOM 586 O LYS A 57 15.504 20.157 1.914 1.00 0.00 O ATOM 587 CB LYS A 57 16.668 18.404 -0.593 1.00 0.00 C ATOM 588 CG LYS A 57 17.901 19.069 0.000 1.00 0.00 C ATOM 589 CD LYS A 57 19.072 19.031 -0.970 1.00 0.00 C ATOM 590 CE LYS A 57 20.289 19.745 -0.400 1.00 0.00 C ATOM 591 NZ LYS A 57 21.451 19.692 -1.328 1.00 0.00 N ATOM 0 H LYS A 57 14.559 17.258 -1.198 1.00 0.00 H new ATOM 0 HA LYS A 57 15.737 17.739 1.224 1.00 0.00 H new ATOM 0 HB2 LYS A 57 16.929 17.392 -0.901 1.00 0.00 H new ATOM 0 HB3 LYS A 57 16.376 18.945 -1.493 1.00 0.00 H new ATOM 0 HG2 LYS A 57 17.671 20.104 0.255 1.00 0.00 H new ATOM 0 HG3 LYS A 57 18.178 18.566 0.927 1.00 0.00 H new ATOM 0 HD2 LYS A 57 19.328 17.995 -1.194 1.00 0.00 H new ATOM 0 HD3 LYS A 57 18.782 19.498 -1.911 1.00 0.00 H new ATOM 0 HE2 LYS A 57 20.036 20.785 -0.195 1.00 0.00 H new ATOM 0 HE3 LYS A 57 20.564 19.290 0.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 22.259 20.190 -0.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 21.709 18.700 -1.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 21.198 20.149 -2.227 1.00 0.00 H new