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 Set 1.1: A 34 TYR OH : rot -118:sc= 0.0279 USER MOD Set 1.2: A 44 SER OG : rot 140:sc= 0.626 USER MOD Set 1.3: A 54 TYR OH : rot 171:sc= 0.733 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=-0.00884 X(o=-0.0088,f=0) USER MOD Single : A 35 CYS SG : rot 180:sc= 0 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 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 18 -0.123 -0.225 0.547 1.00 0.00 N ATOM 2 CA PRO A 18 1.240 -0.228 0.028 1.00 0.00 C ATOM 3 C PRO A 18 1.793 1.187 -0.077 1.00 0.00 C ATOM 4 O PRO A 18 1.339 1.982 -0.901 1.00 0.00 O ATOM 5 CB PRO A 18 1.117 -0.903 -1.341 1.00 0.00 C ATOM 6 CG PRO A 18 -0.280 -0.613 -1.774 1.00 0.00 C ATOM 7 CD PRO A 18 -1.096 -0.610 -0.510 1.00 0.00 C ATOM 0 HA PRO A 18 1.939 -0.754 0.679 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.843 -0.502 -2.048 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.297 -1.976 -1.273 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -0.342 0.348 -2.284 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -0.640 -1.368 -2.473 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -1.921 0.099 -0.570 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -1.531 -1.590 -0.314 1.00 0.00 H new ATOM 17 N THR A 19 2.776 1.497 0.762 1.00 0.00 N ATOM 18 CA THR A 19 3.374 2.827 0.782 1.00 0.00 C ATOM 19 C THR A 19 4.890 2.749 0.646 1.00 0.00 C ATOM 20 O THR A 19 5.549 1.995 1.361 1.00 0.00 O ATOM 21 CB THR A 19 3.024 3.584 2.076 1.00 0.00 C ATOM 22 OG1 THR A 19 1.600 3.713 2.187 1.00 0.00 O ATOM 23 CG2 THR A 19 3.655 4.968 2.070 1.00 0.00 C ATOM 0 H THR A 19 3.175 0.845 1.437 1.00 0.00 H new ATOM 0 HA THR A 19 2.962 3.370 -0.068 1.00 0.00 H new ATOM 0 HB THR A 19 3.412 3.022 2.925 1.00 0.00 H new ATOM 0 HG1 THR A 19 1.378 4.193 3.012 1.00 0.00 H new ATOM 0 HG21 THR A 19 3.397 5.489 2.992 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.738 4.874 1.997 1.00 0.00 H new ATOM 0 HG23 THR A 19 3.282 5.534 1.217 1.00 0.00 H new ATOM 31 N ARG A 20 5.436 3.533 -0.277 1.00 0.00 N ATOM 32 CA ARG A 20 6.879 3.588 -0.479 1.00 0.00 C ATOM 33 C ARG A 20 7.433 4.962 -0.122 1.00 0.00 C ATOM 34 O ARG A 20 6.941 5.984 -0.602 1.00 0.00 O ATOM 35 CB ARG A 20 7.278 3.175 -1.887 1.00 0.00 C ATOM 36 CG ARG A 20 8.770 3.239 -2.174 1.00 0.00 C ATOM 37 CD ARG A 20 9.150 2.805 -3.542 1.00 0.00 C ATOM 38 NE ARG A 20 10.574 2.880 -3.826 1.00 0.00 N ATOM 39 CZ ARG A 20 11.134 2.586 -5.015 1.00 0.00 C ATOM 40 NH1 ARG A 20 10.403 2.162 -6.022 1.00 0.00 N ATOM 41 NH2 ARG A 20 12.444 2.713 -5.137 1.00 0.00 N ATOM 0 H ARG A 20 4.900 4.140 -0.898 1.00 0.00 H new ATOM 0 HA ARG A 20 7.325 2.861 0.200 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.932 2.156 -2.063 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.758 3.816 -2.599 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.113 4.262 -2.022 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.294 2.616 -1.449 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.817 1.778 -3.689 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.615 3.420 -4.266 1.00 0.00 H new ATOM 0 HE ARG A 20 11.193 3.176 -3.071 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.395 2.051 -5.910 1.00 0.00 H new ATOM 0 HH12 ARG A 20 10.844 1.944 -6.916 1.00 0.00 H new ATOM 0 HH21 ARG A 20 13.002 3.026 -4.343 1.00 0.00 H new ATOM 0 HH22 ARG A 20 12.897 2.498 -6.025 1.00 0.00 H new ATOM 55 N THR A 21 8.459 4.981 0.721 1.00 0.00 N ATOM 56 CA THR A 21 9.066 6.231 1.162 1.00 0.00 C ATOM 57 C THR A 21 10.275 6.588 0.307 1.00 0.00 C ATOM 58 O THR A 21 11.281 5.877 0.309 1.00 0.00 O ATOM 59 CB THR A 21 9.498 6.159 2.639 1.00 0.00 C ATOM 60 OG1 THR A 21 8.352 5.910 3.463 1.00 0.00 O ATOM 61 CG2 THR A 21 10.152 7.465 3.067 1.00 0.00 C ATOM 0 H THR A 21 8.889 4.143 1.113 1.00 0.00 H new ATOM 0 HA THR A 21 8.306 7.005 1.052 1.00 0.00 H new ATOM 0 HB THR A 21 10.218 5.349 2.753 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.628 5.863 4.402 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.451 7.397 4.113 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.031 7.651 2.450 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.443 8.284 2.945 1.00 0.00 H new ATOM 69 N VAL A 22 10.171 7.692 -0.424 1.00 0.00 N ATOM 70 CA VAL A 22 11.280 8.184 -1.232 1.00 0.00 C ATOM 71 C VAL A 22 11.618 9.628 -0.884 1.00 0.00 C ATOM 72 O VAL A 22 10.755 10.505 -0.927 1.00 0.00 O ATOM 73 CB VAL A 22 10.969 8.088 -2.737 1.00 0.00 C ATOM 74 CG1 VAL A 22 12.117 8.660 -3.556 1.00 0.00 C ATOM 75 CG2 VAL A 22 10.699 6.645 -3.136 1.00 0.00 C ATOM 0 H VAL A 22 9.328 8.264 -0.474 1.00 0.00 H new ATOM 0 HA VAL A 22 12.137 7.550 -1.007 1.00 0.00 H new ATOM 0 HB VAL A 22 10.073 8.675 -2.940 1.00 0.00 H new ATOM 0 HG11 VAL A 22 11.880 8.584 -4.617 1.00 0.00 H new ATOM 0 HG12 VAL A 22 12.266 9.707 -3.292 1.00 0.00 H new ATOM 0 HG13 VAL A 22 13.028 8.099 -3.347 1.00 0.00 H new ATOM 0 HG21 VAL A 22 10.481 6.597 -4.203 1.00 0.00 H new ATOM 0 HG22 VAL A 22 11.577 6.037 -2.917 1.00 0.00 H new ATOM 0 HG23 VAL A 22 9.845 6.266 -2.574 1.00 0.00 H new ATOM 85 N ALA A 23 12.879 9.869 -0.539 1.00 0.00 N ATOM 86 CA ALA A 23 13.354 11.220 -0.269 1.00 0.00 C ATOM 87 C ALA A 23 13.836 11.900 -1.544 1.00 0.00 C ATOM 88 O ALA A 23 14.470 11.272 -2.392 1.00 0.00 O ATOM 89 CB ALA A 23 14.463 11.194 0.774 1.00 0.00 C ATOM 0 H ALA A 23 13.590 9.145 -0.440 1.00 0.00 H new ATOM 0 HA ALA A 23 12.518 11.799 0.123 1.00 0.00 H new ATOM 0 HB1 ALA A 23 14.807 12.211 0.965 1.00 0.00 H new ATOM 0 HB2 ALA A 23 14.083 10.760 1.699 1.00 0.00 H new ATOM 0 HB3 ALA A 23 15.294 10.593 0.406 1.00 0.00 H new ATOM 95 N ILE A 24 13.531 13.186 -1.674 1.00 0.00 N ATOM 96 CA ILE A 24 13.918 13.950 -2.854 1.00 0.00 C ATOM 97 C ILE A 24 14.623 15.243 -2.466 1.00 0.00 C ATOM 98 O ILE A 24 14.491 15.720 -1.340 1.00 0.00 O ATOM 99 CB ILE A 24 12.701 14.283 -3.736 1.00 0.00 C ATOM 100 CG1 ILE A 24 11.710 15.163 -2.969 1.00 0.00 C ATOM 101 CG2 ILE A 24 12.025 13.007 -4.215 1.00 0.00 C ATOM 102 CD1 ILE A 24 10.596 15.718 -3.826 1.00 0.00 C ATOM 0 H ILE A 24 13.016 13.722 -0.976 1.00 0.00 H new ATOM 0 HA ILE A 24 14.605 13.323 -3.423 1.00 0.00 H new ATOM 0 HB ILE A 24 13.047 14.836 -4.609 1.00 0.00 H new ATOM 0 HG12 ILE A 24 11.275 14.581 -2.157 1.00 0.00 H new ATOM 0 HG13 ILE A 24 12.252 15.991 -2.513 1.00 0.00 H new ATOM 0 HG21 ILE A 24 11.167 13.261 -4.837 1.00 0.00 H new ATOM 0 HG22 ILE A 24 12.733 12.417 -4.797 1.00 0.00 H new ATOM 0 HG23 ILE A 24 11.690 12.427 -3.355 1.00 0.00 H new ATOM 0 HD11 ILE A 24 9.935 16.330 -3.212 1.00 0.00 H new ATOM 0 HD12 ILE A 24 11.020 16.328 -4.623 1.00 0.00 H new ATOM 0 HD13 ILE A 24 10.028 14.896 -4.261 1.00 0.00 H new ATOM 114 N SER A 25 15.371 15.809 -3.407 1.00 0.00 N ATOM 115 CA SER A 25 16.128 17.029 -3.155 1.00 0.00 C ATOM 116 C SER A 25 15.429 18.244 -3.753 1.00 0.00 C ATOM 117 O SER A 25 15.593 19.366 -3.273 1.00 0.00 O ATOM 118 CB SER A 25 17.531 16.900 -3.714 1.00 0.00 C ATOM 119 OG SER A 25 17.531 16.748 -5.107 1.00 0.00 O ATOM 0 H SER A 25 15.469 15.441 -4.353 1.00 0.00 H new ATOM 0 HA SER A 25 16.188 17.173 -2.076 1.00 0.00 H new ATOM 0 HB2 SER A 25 18.110 17.784 -3.446 1.00 0.00 H new ATOM 0 HB3 SER A 25 18.026 16.044 -3.256 1.00 0.00 H new ATOM 0 HG SER A 25 18.454 16.670 -5.428 1.00 0.00 H new ATOM 174 N LEU A 30 10.721 16.436 -10.228 1.00 0.00 N ATOM 175 CA LEU A 30 9.696 15.403 -10.302 1.00 0.00 C ATOM 176 C LEU A 30 8.634 15.755 -11.336 1.00 0.00 C ATOM 177 O LEU A 30 8.311 16.926 -11.533 1.00 0.00 O ATOM 178 CB LEU A 30 9.052 15.193 -8.925 1.00 0.00 C ATOM 179 CG LEU A 30 9.818 14.255 -7.983 1.00 0.00 C ATOM 180 CD1 LEU A 30 11.192 14.835 -7.674 1.00 0.00 C ATOM 181 CD2 LEU A 30 9.017 14.054 -6.706 1.00 0.00 C ATOM 0 HA LEU A 30 10.174 14.474 -10.614 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.946 16.163 -8.439 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.047 14.797 -9.068 1.00 0.00 H new ATOM 0 HG LEU A 30 9.957 13.287 -8.465 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.729 14.163 -7.005 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.755 14.950 -8.600 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.077 15.808 -7.196 1.00 0.00 H new ATOM 0 HD21 LEU A 30 9.561 13.388 -6.036 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.866 15.016 -6.216 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.050 13.614 -6.949 1.00 0.00 H new ATOM 193 N PRO A 31 8.093 14.734 -11.993 1.00 0.00 N ATOM 194 CA PRO A 31 6.994 14.924 -12.933 1.00 0.00 C ATOM 195 C PRO A 31 5.874 15.748 -12.310 1.00 0.00 C ATOM 196 O PRO A 31 5.596 15.635 -11.117 1.00 0.00 O ATOM 197 CB PRO A 31 6.543 13.500 -13.272 1.00 0.00 C ATOM 198 CG PRO A 31 7.757 12.664 -13.058 1.00 0.00 C ATOM 199 CD PRO A 31 8.474 13.292 -11.893 1.00 0.00 C ATOM 0 HA PRO A 31 7.289 15.479 -13.823 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.722 13.180 -12.630 1.00 0.00 H new ATOM 0 HB3 PRO A 31 6.189 13.430 -14.301 1.00 0.00 H new ATOM 0 HG2 PRO A 31 7.489 11.630 -12.843 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.387 12.652 -13.947 1.00 0.00 H new ATOM 0 HD2 PRO A 31 8.159 12.857 -10.945 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.553 13.155 -11.963 1.00 0.00 H new ATOM 207 N HIS A 32 5.233 16.578 -13.127 1.00 0.00 N ATOM 208 CA HIS A 32 4.265 17.547 -12.629 1.00 0.00 C ATOM 209 C HIS A 32 2.850 16.985 -12.673 1.00 0.00 C ATOM 210 O HIS A 32 1.886 17.674 -12.340 1.00 0.00 O ATOM 211 CB HIS A 32 4.336 18.847 -13.436 1.00 0.00 C ATOM 212 CG HIS A 32 5.625 19.590 -13.265 1.00 0.00 C ATOM 213 ND1 HIS A 32 6.041 20.569 -14.143 1.00 0.00 N ATOM 214 CD2 HIS A 32 6.590 19.498 -12.320 1.00 0.00 C ATOM 215 CE1 HIS A 32 7.206 21.048 -13.744 1.00 0.00 C ATOM 216 NE2 HIS A 32 7.561 20.414 -12.642 1.00 0.00 N ATOM 0 H HIS A 32 5.367 16.598 -14.138 1.00 0.00 H new ATOM 0 HA HIS A 32 4.518 17.761 -11.591 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.196 18.617 -14.492 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.511 19.495 -13.139 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.595 18.829 -11.472 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.771 21.826 -14.236 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.418 20.578 -12.115 1.00 0.00 H new ATOM 224 N ASP A 33 2.731 15.727 -13.087 1.00 0.00 N ATOM 225 CA ASP A 33 1.467 15.007 -12.993 1.00 0.00 C ATOM 226 C ASP A 33 1.312 14.341 -11.633 1.00 0.00 C ATOM 227 O ASP A 33 0.342 13.622 -11.389 1.00 0.00 O ATOM 228 CB ASP A 33 1.362 13.961 -14.106 1.00 0.00 C ATOM 229 CG ASP A 33 2.404 12.852 -14.027 1.00 0.00 C ATOM 230 OD1 ASP A 33 3.229 12.901 -13.146 1.00 0.00 O ATOM 231 OD2 ASP A 33 2.272 11.889 -14.744 1.00 0.00 O ATOM 0 H ASP A 33 3.495 15.186 -13.491 1.00 0.00 H new ATOM 0 HA ASP A 33 0.661 15.732 -13.111 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.369 13.513 -14.074 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.455 14.462 -15.069 1.00 0.00 H new ATOM 236 N TYR A 34 2.274 14.583 -10.748 1.00 0.00 N ATOM 237 CA TYR A 34 2.172 14.136 -9.363 1.00 0.00 C ATOM 238 C TYR A 34 1.133 14.946 -8.599 1.00 0.00 C ATOM 239 O TYR A 34 0.747 16.037 -9.021 1.00 0.00 O ATOM 240 CB TYR A 34 3.531 14.237 -8.667 1.00 0.00 C ATOM 241 CG TYR A 34 4.524 13.183 -9.105 1.00 0.00 C ATOM 242 CD1 TYR A 34 4.240 12.332 -10.164 1.00 0.00 C ATOM 243 CD2 TYR A 34 5.744 13.044 -8.461 1.00 0.00 C ATOM 244 CE1 TYR A 34 5.143 11.368 -10.568 1.00 0.00 C ATOM 245 CE2 TYR A 34 6.654 12.084 -8.856 1.00 0.00 C ATOM 246 CZ TYR A 34 6.350 11.247 -9.910 1.00 0.00 C ATOM 247 OH TYR A 34 7.254 10.290 -10.309 1.00 0.00 O ATOM 0 H TYR A 34 3.134 15.087 -10.966 1.00 0.00 H new ATOM 0 HA TYR A 34 1.854 13.093 -9.371 1.00 0.00 H new ATOM 0 HB2 TYR A 34 3.954 15.223 -8.859 1.00 0.00 H new ATOM 0 HB3 TYR A 34 3.383 14.158 -7.590 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.296 12.425 -10.681 1.00 0.00 H new ATOM 0 HD2 TYR A 34 5.986 13.698 -7.636 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.906 10.713 -11.393 1.00 0.00 H new ATOM 0 HE2 TYR A 34 7.599 11.989 -8.343 1.00 0.00 H new ATOM 0 HH TYR A 34 7.407 9.659 -9.575 1.00 0.00 H new ATOM 257 N CYS A 35 0.681 14.406 -7.472 1.00 0.00 N ATOM 258 CA CYS A 35 -0.254 15.112 -6.605 1.00 0.00 C ATOM 259 C CYS A 35 0.433 15.599 -5.335 1.00 0.00 C ATOM 260 O CYS A 35 1.455 15.051 -4.922 1.00 0.00 O ATOM 261 CB CYS A 35 -1.291 14.037 -6.279 1.00 0.00 C ATOM 262 SG CYS A 35 -2.193 13.406 -7.713 1.00 0.00 S ATOM 0 H CYS A 35 0.948 13.480 -7.138 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.679 16.002 -7.069 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.790 13.204 -5.786 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.007 14.445 -5.566 1.00 0.00 H new ATOM 0 HG CYS A 35 -3.043 12.501 -7.327 1.00 0.00 H new ATOM 268 N THR A 36 -0.134 16.631 -4.720 1.00 0.00 N ATOM 269 CA THR A 36 0.438 17.211 -3.510 1.00 0.00 C ATOM 270 C THR A 36 -0.589 17.265 -2.386 1.00 0.00 C ATOM 271 O THR A 36 -1.788 17.390 -2.634 1.00 0.00 O ATOM 272 CB THR A 36 0.980 18.630 -3.765 1.00 0.00 C ATOM 273 OG1 THR A 36 -0.092 19.485 -4.183 1.00 0.00 O ATOM 274 CG2 THR A 36 2.052 18.605 -4.843 1.00 0.00 C ATOM 0 H THR A 36 -0.990 17.084 -5.040 1.00 0.00 H new ATOM 0 HA THR A 36 1.264 16.565 -3.213 1.00 0.00 H new ATOM 0 HB THR A 36 1.417 19.008 -2.841 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.253 20.388 -4.343 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.424 19.616 -5.010 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.874 17.964 -4.524 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.628 18.217 -5.769 1.00 0.00 H new ATOM 299 N PRO A 38 -1.909 19.166 1.325 1.00 0.00 N ATOM 300 CA PRO A 38 -2.036 20.537 1.807 1.00 0.00 C ATOM 301 C PRO A 38 -0.734 21.025 2.430 1.00 0.00 C ATOM 302 O PRO A 38 -0.427 22.217 2.396 1.00 0.00 O ATOM 303 CB PRO A 38 -3.174 20.470 2.830 1.00 0.00 C ATOM 304 CG PRO A 38 -4.020 19.332 2.370 1.00 0.00 C ATOM 305 CD PRO A 38 -3.057 18.316 1.816 1.00 0.00 C ATOM 0 HA PRO A 38 -2.249 21.247 1.008 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -2.793 20.300 3.837 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -3.740 21.401 2.856 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -4.600 18.915 3.194 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -4.732 19.654 1.610 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -2.736 17.607 2.579 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -3.503 17.736 1.008 1.00 0.00 H new ATOM 313 N GLY A 39 0.028 20.097 2.999 1.00 0.00 N ATOM 314 CA GLY A 39 1.314 20.426 3.602 1.00 0.00 C ATOM 315 C GLY A 39 2.343 20.792 2.540 1.00 0.00 C ATOM 316 O GLY A 39 3.257 21.578 2.794 1.00 0.00 O ATOM 0 H GLY A 39 -0.223 19.110 3.055 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.191 21.258 4.295 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.674 19.577 4.183 1.00 0.00 H new ATOM 320 N GLY A 40 2.189 20.220 1.351 1.00 0.00 N ATOM 321 CA GLY A 40 3.050 20.554 0.224 1.00 0.00 C ATOM 322 C GLY A 40 4.015 19.418 -0.088 1.00 0.00 C ATOM 323 O GLY A 40 5.121 19.646 -0.577 1.00 0.00 O ATOM 0 H GLY A 40 1.475 19.522 1.143 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.439 20.767 -0.653 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.612 21.461 0.449 1.00 0.00 H new ATOM 327 N THR A 41 3.589 18.192 0.198 1.00 0.00 N ATOM 328 CA THR A 41 4.401 17.013 -0.083 1.00 0.00 C ATOM 329 C THR A 41 3.886 16.269 -1.308 1.00 0.00 C ATOM 330 O THR A 41 2.690 16.001 -1.427 1.00 0.00 O ATOM 331 CB THR A 41 4.430 16.049 1.116 1.00 0.00 C ATOM 332 OG1 THR A 41 5.009 16.708 2.250 1.00 0.00 O ATOM 333 CG2 THR A 41 5.248 14.810 0.784 1.00 0.00 C ATOM 0 H THR A 41 2.685 17.989 0.625 1.00 0.00 H new ATOM 0 HA THR A 41 5.413 17.368 -0.277 1.00 0.00 H new ATOM 0 HB THR A 41 3.408 15.748 1.345 1.00 0.00 H new ATOM 0 HG1 THR A 41 5.025 16.093 3.013 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.258 14.139 1.643 1.00 0.00 H new ATOM 0 HG22 THR A 41 4.804 14.299 -0.070 1.00 0.00 H new ATOM 0 HG23 THR A 41 6.269 15.103 0.541 1.00 0.00 H new ATOM 341 N LEU A 42 4.796 15.936 -2.218 1.00 0.00 N ATOM 342 CA LEU A 42 4.430 15.254 -3.454 1.00 0.00 C ATOM 343 C LEU A 42 4.192 13.768 -3.214 1.00 0.00 C ATOM 344 O LEU A 42 4.818 13.163 -2.344 1.00 0.00 O ATOM 345 CB LEU A 42 5.521 15.455 -4.513 1.00 0.00 C ATOM 346 CG LEU A 42 5.356 16.702 -5.391 1.00 0.00 C ATOM 347 CD1 LEU A 42 5.694 17.953 -4.592 1.00 0.00 C ATOM 348 CD2 LEU A 42 6.252 16.585 -6.615 1.00 0.00 C ATOM 0 H LEU A 42 5.793 16.128 -2.122 1.00 0.00 H new ATOM 0 HA LEU A 42 3.499 15.689 -3.817 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.487 15.509 -4.011 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.545 14.577 -5.158 1.00 0.00 H new ATOM 0 HG LEU A 42 4.320 16.779 -5.721 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.574 18.832 -5.225 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.025 18.029 -3.734 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.725 17.895 -4.244 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.134 17.471 -7.238 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.291 16.500 -6.298 1.00 0.00 H new ATOM 0 HD23 LEU A 42 5.973 15.700 -7.187 1.00 0.00 H new ATOM 360 N PHE A 43 3.284 13.187 -3.989 1.00 0.00 N ATOM 361 CA PHE A 43 3.092 11.742 -3.994 1.00 0.00 C ATOM 362 C PHE A 43 2.498 11.269 -5.315 1.00 0.00 C ATOM 363 O PHE A 43 1.832 12.031 -6.015 1.00 0.00 O ATOM 364 CB PHE A 43 2.193 11.318 -2.831 1.00 0.00 C ATOM 365 CG PHE A 43 0.792 11.852 -2.923 1.00 0.00 C ATOM 366 CD1 PHE A 43 0.472 13.099 -2.406 1.00 0.00 C ATOM 367 CD2 PHE A 43 -0.211 11.108 -3.528 1.00 0.00 C ATOM 368 CE1 PHE A 43 -0.815 13.590 -2.489 1.00 0.00 C ATOM 369 CE2 PHE A 43 -1.500 11.598 -3.614 1.00 0.00 C ATOM 370 CZ PHE A 43 -1.803 12.838 -3.093 1.00 0.00 C ATOM 0 H PHE A 43 2.668 13.696 -4.623 1.00 0.00 H new ATOM 0 HA PHE A 43 4.070 11.275 -3.875 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.155 10.229 -2.791 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.640 11.656 -1.896 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.240 13.693 -1.933 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.019 10.135 -3.936 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.049 14.562 -2.082 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -2.271 11.009 -4.090 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.811 13.220 -3.157 1.00 0.00 H new ATOM 380 N SER A 44 2.743 10.007 -5.649 1.00 0.00 N ATOM 381 CA SER A 44 2.187 9.413 -6.859 1.00 0.00 C ATOM 382 C SER A 44 1.781 7.964 -6.625 1.00 0.00 C ATOM 383 O SER A 44 2.080 7.386 -5.581 1.00 0.00 O ATOM 384 CB SER A 44 3.189 9.505 -7.994 1.00 0.00 C ATOM 385 OG SER A 44 4.271 8.633 -7.812 1.00 0.00 O ATOM 0 H SER A 44 3.324 9.375 -5.098 1.00 0.00 H new ATOM 0 HA SER A 44 1.291 9.972 -7.131 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.692 9.274 -8.936 1.00 0.00 H new ATOM 0 HB3 SER A 44 3.557 10.528 -8.071 1.00 0.00 H new ATOM 0 HG SER A 44 4.513 8.228 -8.671 1.00 0.00 H new ATOM 391 N THR A 45 1.098 7.380 -7.606 1.00 0.00 N ATOM 392 CA THR A 45 0.651 5.997 -7.508 1.00 0.00 C ATOM 393 C THR A 45 0.928 5.237 -8.799 1.00 0.00 C ATOM 394 O THR A 45 0.586 5.698 -9.889 1.00 0.00 O ATOM 395 CB THR A 45 -0.852 5.909 -7.186 1.00 0.00 C ATOM 396 OG1 THR A 45 -1.121 6.597 -5.958 1.00 0.00 O ATOM 397 CG2 THR A 45 -1.287 4.457 -7.056 1.00 0.00 C ATOM 0 H THR A 45 0.843 7.845 -8.477 1.00 0.00 H new ATOM 0 HA THR A 45 1.214 5.543 -6.693 1.00 0.00 H new ATOM 0 HB THR A 45 -1.410 6.372 -8.000 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.078 6.542 -5.755 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.352 4.415 -6.828 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.096 3.935 -7.993 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.725 3.979 -6.253 1.00 0.00 H new ATOM 422 N PRO A 47 0.816 1.711 -11.364 1.00 0.00 N ATOM 423 CA PRO A 47 -0.233 0.815 -11.835 1.00 0.00 C ATOM 424 C PRO A 47 -0.440 -0.347 -10.871 1.00 0.00 C ATOM 425 O PRO A 47 -1.542 -0.880 -10.754 1.00 0.00 O ATOM 426 CB PRO A 47 0.263 0.345 -13.206 1.00 0.00 C ATOM 427 CG PRO A 47 1.132 1.457 -13.687 1.00 0.00 C ATOM 428 CD PRO A 47 1.817 1.990 -12.457 1.00 0.00 C ATOM 0 HA PRO A 47 -1.206 1.302 -11.900 1.00 0.00 H new ATOM 0 HB2 PRO A 47 0.819 -0.589 -13.128 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -0.567 0.166 -13.889 1.00 0.00 H new ATOM 0 HG2 PRO A 47 1.858 1.100 -14.418 1.00 0.00 H new ATOM 0 HG3 PRO A 47 0.543 2.233 -14.176 1.00 0.00 H new ATOM 0 HD2 PRO A 47 2.766 1.486 -12.273 1.00 0.00 H new ATOM 0 HD3 PRO A 47 2.033 3.055 -12.545 1.00 0.00 H new ATOM 436 N GLY A 48 0.629 -0.735 -10.183 1.00 0.00 N ATOM 437 CA GLY A 48 0.568 -1.839 -9.233 1.00 0.00 C ATOM 438 C GLY A 48 -0.338 -1.504 -8.056 1.00 0.00 C ATOM 439 O GLY A 48 -0.898 -2.394 -7.417 1.00 0.00 O ATOM 0 H GLY A 48 1.548 -0.301 -10.266 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.200 -2.734 -9.735 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.571 -2.066 -8.870 1.00 0.00 H new ATOM 443 N GLY A 49 -0.478 -0.213 -7.773 1.00 0.00 N ATOM 444 CA GLY A 49 -1.361 0.246 -6.708 1.00 0.00 C ATOM 445 C GLY A 49 -0.569 0.878 -5.570 1.00 0.00 C ATOM 446 O GLY A 49 -1.135 1.544 -4.702 1.00 0.00 O ATOM 0 H GLY A 49 0.010 0.534 -8.267 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -2.070 0.971 -7.107 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -1.943 -0.593 -6.327 1.00 0.00 H new ATOM 450 N THR A 50 0.742 0.665 -5.578 1.00 0.00 N ATOM 451 CA THR A 50 1.614 1.211 -4.545 1.00 0.00 C ATOM 452 C THR A 50 1.686 2.730 -4.631 1.00 0.00 C ATOM 453 O THR A 50 1.925 3.290 -5.700 1.00 0.00 O ATOM 454 CB THR A 50 3.038 0.633 -4.644 1.00 0.00 C ATOM 455 OG1 THR A 50 2.985 -0.795 -4.541 1.00 0.00 O ATOM 456 CG2 THR A 50 3.916 1.186 -3.533 1.00 0.00 C ATOM 0 H THR A 50 1.225 0.117 -6.290 1.00 0.00 H new ATOM 0 HA THR A 50 1.182 0.925 -3.586 1.00 0.00 H new ATOM 0 HB THR A 50 3.464 0.919 -5.606 1.00 0.00 H new ATOM 0 HG1 THR A 50 3.892 -1.162 -4.606 1.00 0.00 H new ATOM 0 HG21 THR A 50 4.918 0.767 -3.619 1.00 0.00 H new ATOM 0 HG22 THR A 50 3.968 2.272 -3.617 1.00 0.00 H new ATOM 0 HG23 THR A 50 3.492 0.917 -2.566 1.00 0.00 H new ATOM 464 N ARG A 51 1.477 3.392 -3.497 1.00 0.00 N ATOM 465 CA ARG A 51 1.602 4.842 -3.423 1.00 0.00 C ATOM 466 C ARG A 51 2.989 5.252 -2.946 1.00 0.00 C ATOM 467 O ARG A 51 3.445 4.817 -1.888 1.00 0.00 O ATOM 468 CB ARG A 51 0.510 5.470 -2.569 1.00 0.00 C ATOM 469 CG ARG A 51 0.425 6.985 -2.652 1.00 0.00 C ATOM 470 CD ARG A 51 -0.728 7.574 -1.925 1.00 0.00 C ATOM 471 NE ARG A 51 -0.643 7.473 -0.477 1.00 0.00 N ATOM 472 CZ ARG A 51 -1.622 7.836 0.374 1.00 0.00 C ATOM 473 NH1 ARG A 51 -2.745 8.357 -0.067 1.00 0.00 N ATOM 474 NH2 ARG A 51 -1.414 7.676 1.670 1.00 0.00 N ATOM 0 H ARG A 51 1.220 2.946 -2.616 1.00 0.00 H new ATOM 0 HA ARG A 51 1.470 5.227 -4.434 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -0.451 5.050 -2.867 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.674 5.186 -1.529 1.00 0.00 H new ATOM 0 HG2 ARG A 51 1.346 7.411 -2.254 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.366 7.277 -3.701 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -0.815 8.625 -2.199 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -1.641 7.081 -2.258 1.00 0.00 H new ATOM 0 HE ARG A 51 0.219 7.101 -0.077 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -2.886 8.492 -1.068 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -3.476 8.626 0.592 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -0.531 7.287 2.001 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -2.137 7.942 2.339 1.00 0.00 H new ATOM 488 N ILE A 52 3.656 6.091 -3.730 1.00 0.00 N ATOM 489 CA ILE A 52 4.994 6.560 -3.389 1.00 0.00 C ATOM 490 C ILE A 52 4.957 7.978 -2.835 1.00 0.00 C ATOM 491 O ILE A 52 4.502 8.905 -3.505 1.00 0.00 O ATOM 492 CB ILE A 52 5.934 6.520 -4.608 1.00 0.00 C ATOM 493 CG1 ILE A 52 6.026 5.096 -5.165 1.00 0.00 C ATOM 494 CG2 ILE A 52 7.313 7.038 -4.233 1.00 0.00 C ATOM 495 CD1 ILE A 52 6.750 5.005 -6.489 1.00 0.00 C ATOM 0 H ILE A 52 3.291 6.461 -4.608 1.00 0.00 H new ATOM 0 HA ILE A 52 5.377 5.885 -2.624 1.00 0.00 H new ATOM 0 HB ILE A 52 5.524 7.167 -5.383 1.00 0.00 H new ATOM 0 HG12 ILE A 52 6.536 4.464 -4.438 1.00 0.00 H new ATOM 0 HG13 ILE A 52 5.019 4.696 -5.284 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.965 7.003 -5.106 1.00 0.00 H new ATOM 0 HG22 ILE A 52 7.232 8.067 -3.882 1.00 0.00 H new ATOM 0 HG23 ILE A 52 7.732 6.416 -3.442 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.775 3.967 -6.819 1.00 0.00 H new ATOM 0 HD12 ILE A 52 6.229 5.610 -7.231 1.00 0.00 H new ATOM 0 HD13 ILE A 52 7.769 5.373 -6.372 1.00 0.00 H new ATOM 507 N ILE A 53 5.438 8.140 -1.607 1.00 0.00 N ATOM 508 CA ILE A 53 5.486 9.451 -0.969 1.00 0.00 C ATOM 509 C ILE A 53 6.856 10.095 -1.139 1.00 0.00 C ATOM 510 O ILE A 53 7.879 9.494 -0.813 1.00 0.00 O ATOM 511 CB ILE A 53 5.152 9.363 0.530 1.00 0.00 C ATOM 512 CG1 ILE A 53 3.818 8.643 0.739 1.00 0.00 C ATOM 513 CG2 ILE A 53 5.115 10.752 1.149 1.00 0.00 C ATOM 514 CD1 ILE A 53 2.650 9.308 0.045 1.00 0.00 C ATOM 0 H ILE A 53 5.801 7.379 -1.033 1.00 0.00 H new ATOM 0 HA ILE A 53 4.734 10.068 -1.461 1.00 0.00 H new ATOM 0 HB ILE A 53 5.934 8.788 1.026 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.908 7.619 0.377 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.610 8.587 1.807 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.877 10.671 2.210 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.088 11.229 1.030 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.353 11.352 0.651 1.00 0.00 H new ATOM 0 HD11 ILE A 53 1.740 8.740 0.239 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.532 10.323 0.423 1.00 0.00 H new ATOM 0 HD13 ILE A 53 2.835 9.340 -1.029 1.00 0.00 H new ATOM 526 N TYR A 54 6.869 11.321 -1.651 1.00 0.00 N ATOM 527 CA TYR A 54 8.115 11.996 -1.993 1.00 0.00 C ATOM 528 C TYR A 54 8.446 13.088 -0.984 1.00 0.00 C ATOM 529 O TYR A 54 7.893 14.187 -1.042 1.00 0.00 O ATOM 530 CB TYR A 54 8.034 12.589 -3.402 1.00 0.00 C ATOM 531 CG TYR A 54 7.801 11.561 -4.487 1.00 0.00 C ATOM 532 CD1 TYR A 54 8.844 10.775 -4.956 1.00 0.00 C ATOM 533 CD2 TYR A 54 6.542 11.382 -5.041 1.00 0.00 C ATOM 534 CE1 TYR A 54 8.638 9.835 -5.948 1.00 0.00 C ATOM 535 CE2 TYR A 54 6.325 10.445 -6.031 1.00 0.00 C ATOM 536 CZ TYR A 54 7.377 9.673 -6.483 1.00 0.00 C ATOM 537 OH TYR A 54 7.166 8.738 -7.471 1.00 0.00 O ATOM 0 H TYR A 54 6.029 11.868 -1.838 1.00 0.00 H new ATOM 0 HA TYR A 54 8.913 11.254 -1.966 1.00 0.00 H new ATOM 0 HB2 TYR A 54 7.228 13.323 -3.431 1.00 0.00 H new ATOM 0 HB3 TYR A 54 8.960 13.124 -3.614 1.00 0.00 H new ATOM 0 HD1 TYR A 54 9.832 10.900 -4.539 1.00 0.00 H new ATOM 0 HD2 TYR A 54 5.718 11.986 -4.692 1.00 0.00 H new ATOM 0 HE1 TYR A 54 9.460 9.231 -6.302 1.00 0.00 H new ATOM 0 HE2 TYR A 54 5.338 10.316 -6.450 1.00 0.00 H new ATOM 0 HH TYR A 54 6.204 8.650 -7.638 1.00 0.00 H new ATOM 547 N ASP A 55 9.348 12.780 -0.060 1.00 0.00 N ATOM 548 CA ASP A 55 9.670 13.692 1.031 1.00 0.00 C ATOM 549 C ASP A 55 10.686 14.738 0.592 1.00 0.00 C ATOM 550 O ASP A 55 11.856 14.426 0.367 1.00 0.00 O ATOM 551 CB ASP A 55 10.203 12.918 2.239 1.00 0.00 C ATOM 552 CG ASP A 55 10.513 13.782 3.454 1.00 0.00 C ATOM 553 OD1 ASP A 55 10.435 14.983 3.340 1.00 0.00 O ATOM 554 OD2 ASP A 55 10.671 13.238 4.520 1.00 0.00 O ATOM 0 H ASP A 55 9.870 11.904 -0.044 1.00 0.00 H new ATOM 0 HA ASP A 55 8.752 14.205 1.317 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.470 12.163 2.523 1.00 0.00 H new ATOM 0 HB3 ASP A 55 11.109 12.388 1.945 1.00 0.00 H new ATOM 559 N ARG A 56 10.233 15.982 0.470 1.00 0.00 N ATOM 560 CA ARG A 56 11.106 17.081 0.077 1.00 0.00 C ATOM 561 C ARG A 56 12.099 17.418 1.182 1.00 0.00 C ATOM 562 O ARG A 56 11.750 18.069 2.166 1.00 0.00 O ATOM 563 CB ARG A 56 10.322 18.309 -0.361 1.00 0.00 C ATOM 564 CG ARG A 56 11.141 19.364 -1.088 1.00 0.00 C ATOM 565 CD ARG A 56 10.448 20.668 -1.257 1.00 0.00 C ATOM 566 NE ARG A 56 9.249 20.611 -2.079 1.00 0.00 N ATOM 567 CZ ARG A 56 7.993 20.540 -1.598 1.00 0.00 C ATOM 568 NH1 ARG A 56 7.766 20.479 -0.304 1.00 0.00 N ATOM 569 NH2 ARG A 56 6.994 20.510 -2.462 1.00 0.00 N ATOM 0 H ARG A 56 9.264 16.254 0.638 1.00 0.00 H new ATOM 0 HA ARG A 56 11.673 16.744 -0.791 1.00 0.00 H new ATOM 0 HB2 ARG A 56 9.508 17.990 -1.012 1.00 0.00 H new ATOM 0 HB3 ARG A 56 9.867 18.765 0.518 1.00 0.00 H new ATOM 0 HG2 ARG A 56 12.069 19.528 -0.540 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.414 18.981 -2.071 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.181 21.054 -0.273 1.00 0.00 H new ATOM 0 HD3 ARG A 56 11.144 21.380 -1.700 1.00 0.00 H new ATOM 0 HE ARG A 56 9.368 20.626 -3.092 1.00 0.00 H new ATOM 0 HH11 ARG A 56 8.547 20.485 0.352 1.00 0.00 H new ATOM 0 HH12 ARG A 56 6.809 20.426 0.044 1.00 0.00 H new ATOM 0 HH21 ARG A 56 7.185 20.540 -3.464 1.00 0.00 H new ATOM 0 HH22 ARG A 56 6.032 20.456 -2.128 1.00 0.00 H new ATOM 583 N LYS A 57 13.339 16.971 1.014 1.00 0.00 N ATOM 584 CA LYS A 57 14.386 17.224 1.996 1.00 0.00 C ATOM 585 C LYS A 57 14.650 18.717 2.148 1.00 0.00 C ATOM 586 O LYS A 57 14.665 19.244 3.260 1.00 0.00 O ATOM 587 CB LYS A 57 15.675 16.500 1.607 1.00 0.00 C ATOM 588 CG LYS A 57 16.840 16.732 2.559 1.00 0.00 C ATOM 589 CD LYS A 57 18.071 15.948 2.129 1.00 0.00 C ATOM 590 CE LYS A 57 19.257 16.235 3.036 1.00 0.00 C ATOM 591 NZ LYS A 57 20.468 15.473 2.629 1.00 0.00 N ATOM 0 H LYS A 57 13.644 16.430 0.205 1.00 0.00 H new ATOM 0 HA LYS A 57 14.041 16.839 2.955 1.00 0.00 H new ATOM 0 HB2 LYS A 57 15.474 15.430 1.553 1.00 0.00 H new ATOM 0 HB3 LYS A 57 15.969 16.820 0.608 1.00 0.00 H new ATOM 0 HG2 LYS A 57 17.077 17.795 2.594 1.00 0.00 H new ATOM 0 HG3 LYS A 57 16.552 16.436 3.568 1.00 0.00 H new ATOM 0 HD2 LYS A 57 17.849 14.881 2.145 1.00 0.00 H new ATOM 0 HD3 LYS A 57 18.327 16.205 1.101 1.00 0.00 H new ATOM 0 HE2 LYS A 57 19.477 17.302 3.018 1.00 0.00 H new ATOM 0 HE3 LYS A 57 18.997 15.981 4.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 21.253 15.698 3.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 20.267 14.453 2.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 20.732 15.734 1.658 1.00 0.00 H new