USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 237 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 1 GLU N :NH3+ -154:sc= -0.0927 (180deg=-0.637) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 20 SER OG : rot 45:sc= -0.22! USER MOD Single : A 23 SER OG : rot -12:sc= 0.706! USER MOD Single : A 26 LYS NZ :NH3+ 145:sc= -0.117 (180deg=-1.54!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.00625 USER MOD Single : A 35 SER OG : rot 180:sc= 0.0297 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.234 -1.145 -1.876 1.00 1.44 N ATOM 2 CA GLU A 1 2.143 -0.282 -1.130 1.00 40.32 C ATOM 3 C GLU A 1 3.513 -0.936 -0.980 1.00 4.04 C ATOM 4 O GLU A 1 3.908 -1.332 0.118 1.00 74.44 O ATOM 5 CB GLU A 1 1.563 0.036 0.250 1.00 41.44 C ATOM 6 CG GLU A 1 0.257 0.811 0.197 1.00 1.10 C ATOM 7 CD GLU A 1 -0.522 0.729 1.495 1.00 14.21 C ATOM 8 OE1 GLU A 1 0.105 0.495 2.549 1.00 1.14 O ATOM 9 OE2 GLU A 1 -1.759 0.899 1.457 1.00 21.21 O ATOM 0 H1 GLU A 1 0.508 -0.564 -2.342 1.00 1.44 H new ATOM 0 H2 GLU A 1 1.768 -1.673 -2.595 1.00 1.44 H new ATOM 0 H3 GLU A 1 0.777 -1.814 -1.224 1.00 1.44 H new ATOM 0 HA GLU A 1 2.262 0.647 -1.688 1.00 40.32 H new ATOM 0 HB2 GLU A 1 1.401 -0.897 0.790 1.00 41.44 H new ATOM 0 HB3 GLU A 1 2.294 0.611 0.819 1.00 41.44 H new ATOM 0 HG2 GLU A 1 0.468 1.856 -0.031 1.00 1.10 H new ATOM 0 HG3 GLU A 1 -0.358 0.425 -0.616 1.00 1.10 H new ATOM 16 N CYS A 2 4.235 -1.046 -2.090 1.00 21.11 N ATOM 17 CA CYS A 2 5.561 -1.653 -2.084 1.00 13.32 C ATOM 18 C CYS A 2 6.563 -0.777 -2.830 1.00 60.14 C ATOM 19 O CYS A 2 6.244 -0.198 -3.869 1.00 1.01 O ATOM 20 CB CYS A 2 5.511 -3.044 -2.718 1.00 72.10 C ATOM 21 SG CYS A 2 4.146 -4.088 -2.113 1.00 71.24 S ATOM 0 H CYS A 2 3.924 -0.722 -3.006 1.00 21.11 H new ATOM 0 HA CYS A 2 5.887 -1.745 -1.048 1.00 13.32 H new ATOM 0 HB2 CYS A 2 5.420 -2.936 -3.799 1.00 72.10 H new ATOM 0 HB3 CYS A 2 6.456 -3.553 -2.527 1.00 72.10 H new ATOM 26 N ARG A 3 7.775 -0.686 -2.294 1.00 4.22 N ATOM 27 CA ARG A 3 8.824 0.119 -2.908 1.00 42.31 C ATOM 28 C ARG A 3 10.137 -0.656 -2.974 1.00 74.35 C ATOM 29 O ARG A 3 10.249 -1.753 -2.427 1.00 64.41 O ATOM 30 CB ARG A 3 9.026 1.417 -2.124 1.00 14.22 C ATOM 31 CG ARG A 3 7.729 2.140 -1.799 1.00 54.22 C ATOM 32 CD ARG A 3 7.767 3.588 -2.263 1.00 75.23 C ATOM 33 NE ARG A 3 6.536 4.301 -1.933 1.00 74.00 N ATOM 34 CZ ARG A 3 6.147 5.416 -2.541 1.00 12.32 C ATOM 35 NH1 ARG A 3 6.888 5.943 -3.505 1.00 65.34 N ATOM 36 NH2 ARG A 3 5.013 6.007 -2.184 1.00 44.11 N ATOM 0 H ARG A 3 8.055 -1.160 -1.435 1.00 4.22 H new ATOM 0 HA ARG A 3 8.513 0.360 -3.924 1.00 42.31 H new ATOM 0 HB2 ARG A 3 9.550 1.193 -1.195 1.00 14.22 H new ATOM 0 HB3 ARG A 3 9.669 2.083 -2.700 1.00 14.22 H new ATOM 0 HG2 ARG A 3 6.895 1.626 -2.276 1.00 54.22 H new ATOM 0 HG3 ARG A 3 7.552 2.106 -0.724 1.00 54.22 H new ATOM 0 HD2 ARG A 3 8.614 4.095 -1.801 1.00 75.23 H new ATOM 0 HD3 ARG A 3 7.926 3.619 -3.341 1.00 75.23 H new ATOM 0 HE ARG A 3 5.942 3.922 -1.195 1.00 74.00 H new ATOM 0 HH11 ARG A 3 7.760 5.492 -3.782 1.00 65.34 H new ATOM 0 HH12 ARG A 3 6.586 6.799 -3.970 1.00 65.34 H new ATOM 0 HH21 ARG A 3 4.440 5.605 -1.442 1.00 44.11 H new ATOM 0 HH22 ARG A 3 4.715 6.863 -2.651 1.00 44.11 H new ATOM 50 N TYR A 4 11.125 -0.079 -3.648 1.00 61.34 N ATOM 51 CA TYR A 4 12.429 -0.717 -3.789 1.00 74.31 C ATOM 52 C TYR A 4 13.340 -0.359 -2.619 1.00 51.53 C ATOM 53 O TYR A 4 12.923 0.315 -1.676 1.00 43.41 O ATOM 54 CB TYR A 4 13.084 -0.301 -5.107 1.00 20.00 C ATOM 55 CG TYR A 4 12.774 1.122 -5.514 1.00 63.34 C ATOM 56 CD1 TYR A 4 13.506 2.186 -5.002 1.00 54.51 C ATOM 57 CD2 TYR A 4 11.750 1.402 -6.410 1.00 61.44 C ATOM 58 CE1 TYR A 4 13.226 3.488 -5.371 1.00 10.22 C ATOM 59 CE2 TYR A 4 11.464 2.700 -6.786 1.00 24.11 C ATOM 60 CZ TYR A 4 12.205 3.740 -6.263 1.00 72.33 C ATOM 61 OH TYR A 4 11.922 5.035 -6.634 1.00 23.53 O ATOM 0 H TYR A 4 11.048 0.829 -4.105 1.00 61.34 H new ATOM 0 HA TYR A 4 12.279 -1.797 -3.791 1.00 74.31 H new ATOM 0 HB2 TYR A 4 14.164 -0.418 -5.019 1.00 20.00 H new ATOM 0 HB3 TYR A 4 12.754 -0.976 -5.896 1.00 20.00 H new ATOM 0 HD1 TYR A 4 14.307 1.992 -4.304 1.00 54.51 H new ATOM 0 HD2 TYR A 4 11.167 0.590 -6.820 1.00 61.44 H new ATOM 0 HE1 TYR A 4 13.804 4.304 -4.963 1.00 10.22 H new ATOM 0 HE2 TYR A 4 10.665 2.900 -7.485 1.00 24.11 H new ATOM 0 HH TYR A 4 11.176 5.038 -7.269 1.00 23.53 H new ATOM 71 N LEU A 5 14.586 -0.813 -2.688 1.00 62.00 N ATOM 72 CA LEU A 5 15.559 -0.540 -1.636 1.00 22.42 C ATOM 73 C LEU A 5 15.633 0.953 -1.337 1.00 3.55 C ATOM 74 O LEU A 5 15.574 1.369 -0.179 1.00 52.11 O ATOM 75 CB LEU A 5 16.939 -1.060 -2.043 1.00 2.30 C ATOM 76 CG LEU A 5 17.974 -1.166 -0.922 1.00 73.41 C ATOM 77 CD1 LEU A 5 19.081 -2.135 -1.308 1.00 33.22 C ATOM 78 CD2 LEU A 5 18.551 0.204 -0.597 1.00 32.43 C ATOM 0 H LEU A 5 14.947 -1.372 -3.461 1.00 62.00 H new ATOM 0 HA LEU A 5 15.235 -1.057 -0.733 1.00 22.42 H new ATOM 0 HB2 LEU A 5 16.816 -2.046 -2.491 1.00 2.30 H new ATOM 0 HB3 LEU A 5 17.338 -0.405 -2.818 1.00 2.30 H new ATOM 0 HG LEU A 5 17.478 -1.549 -0.030 1.00 73.41 H new ATOM 0 HD11 LEU A 5 19.808 -2.198 -0.499 1.00 33.22 H new ATOM 0 HD12 LEU A 5 18.654 -3.121 -1.490 1.00 33.22 H new ATOM 0 HD13 LEU A 5 19.575 -1.781 -2.213 1.00 33.22 H new ATOM 0 HD21 LEU A 5 19.286 0.109 0.203 1.00 32.43 H new ATOM 0 HD22 LEU A 5 19.032 0.616 -1.484 1.00 32.43 H new ATOM 0 HD23 LEU A 5 17.750 0.870 -0.276 1.00 32.43 H new ATOM 90 N PHE A 6 15.762 1.757 -2.388 1.00 34.45 N ATOM 91 CA PHE A 6 15.842 3.205 -2.238 1.00 24.24 C ATOM 92 C PHE A 6 14.460 3.805 -1.997 1.00 61.25 C ATOM 93 O PHE A 6 14.324 5.006 -1.767 1.00 30.51 O ATOM 94 CB PHE A 6 16.474 3.833 -3.481 1.00 44.15 C ATOM 95 CG PHE A 6 17.893 3.399 -3.718 1.00 33.24 C ATOM 96 CD1 PHE A 6 18.874 3.648 -2.772 1.00 30.14 C ATOM 97 CD2 PHE A 6 18.245 2.741 -4.885 1.00 54.12 C ATOM 98 CE1 PHE A 6 20.180 3.250 -2.987 1.00 11.01 C ATOM 99 CE2 PHE A 6 19.549 2.340 -5.106 1.00 11.41 C ATOM 100 CZ PHE A 6 20.518 2.594 -4.155 1.00 14.42 C ATOM 0 H PHE A 6 15.813 1.430 -3.353 1.00 34.45 H new ATOM 0 HA PHE A 6 16.468 3.421 -1.372 1.00 24.24 H new ATOM 0 HB2 PHE A 6 15.873 3.575 -4.353 1.00 44.15 H new ATOM 0 HB3 PHE A 6 16.446 4.918 -3.384 1.00 44.15 H new ATOM 0 HD1 PHE A 6 18.615 4.159 -1.856 1.00 30.14 H new ATOM 0 HD2 PHE A 6 17.491 2.539 -5.631 1.00 54.12 H new ATOM 0 HE1 PHE A 6 20.936 3.452 -2.242 1.00 11.01 H new ATOM 0 HE2 PHE A 6 19.810 1.829 -6.021 1.00 11.41 H new ATOM 0 HZ PHE A 6 21.538 2.281 -4.324 1.00 14.42 H new ATOM 110 N GLY A 7 13.436 2.958 -2.054 1.00 41.51 N ATOM 111 CA GLY A 7 12.078 3.423 -1.842 1.00 34.43 C ATOM 112 C GLY A 7 11.902 4.108 -0.501 1.00 41.33 C ATOM 113 O GLY A 7 11.697 5.320 -0.438 1.00 31.40 O ATOM 0 H GLY A 7 13.523 1.959 -2.243 1.00 41.51 H new ATOM 0 HA2 GLY A 7 11.806 4.115 -2.639 1.00 34.43 H new ATOM 0 HA3 GLY A 7 11.393 2.577 -1.907 1.00 34.43 H new ATOM 117 N GLY A 8 11.981 3.331 0.574 1.00 22.25 N ATOM 118 CA GLY A 8 11.825 3.888 1.905 1.00 24.04 C ATOM 119 C GLY A 8 10.512 3.492 2.550 1.00 71.32 C ATOM 120 O GLY A 8 9.449 3.623 1.942 1.00 20.10 O ATOM 0 H GLY A 8 12.150 2.325 0.547 1.00 22.25 H new ATOM 0 HA2 GLY A 8 12.650 3.554 2.534 1.00 24.04 H new ATOM 0 HA3 GLY A 8 11.886 4.975 1.850 1.00 24.04 H new ATOM 124 N CYS A 9 10.583 3.004 3.784 1.00 65.43 N ATOM 125 CA CYS A 9 9.392 2.584 4.511 1.00 13.41 C ATOM 126 C CYS A 9 9.636 2.610 6.017 1.00 3.41 C ATOM 127 O CYS A 9 10.726 2.956 6.474 1.00 51.34 O ATOM 128 CB CYS A 9 8.971 1.179 4.076 1.00 41.22 C ATOM 129 SG CYS A 9 10.353 0.001 3.932 1.00 34.41 S ATOM 0 H CYS A 9 11.454 2.890 4.302 1.00 65.43 H new ATOM 0 HA CYS A 9 8.590 3.284 4.278 1.00 13.41 H new ATOM 0 HB2 CYS A 9 8.248 0.789 4.793 1.00 41.22 H new ATOM 0 HB3 CYS A 9 8.462 1.245 3.114 1.00 41.22 H new ATOM 134 N SER A 10 8.615 2.242 6.783 1.00 34.14 N ATOM 135 CA SER A 10 8.717 2.226 8.238 1.00 52.21 C ATOM 136 C SER A 10 8.672 0.797 8.770 1.00 13.13 C ATOM 137 O SER A 10 9.162 0.514 9.864 1.00 53.45 O ATOM 138 CB SER A 10 7.587 3.050 8.859 1.00 74.43 C ATOM 139 OG SER A 10 7.726 4.424 8.545 1.00 53.51 O ATOM 0 H SER A 10 7.707 1.951 6.421 1.00 34.14 H new ATOM 0 HA SER A 10 9.674 2.668 8.515 1.00 52.21 H new ATOM 0 HB2 SER A 10 6.626 2.686 8.496 1.00 74.43 H new ATOM 0 HB3 SER A 10 7.589 2.919 9.941 1.00 74.43 H new ATOM 0 HG SER A 10 6.991 4.929 8.952 1.00 53.51 H new ATOM 145 N SER A 11 8.080 -0.100 7.989 1.00 72.43 N ATOM 146 CA SER A 11 7.966 -1.500 8.382 1.00 64.02 C ATOM 147 C SER A 11 8.417 -2.420 7.251 1.00 32.11 C ATOM 148 O SER A 11 8.485 -2.012 6.091 1.00 11.43 O ATOM 149 CB SER A 11 6.524 -1.826 8.776 1.00 45.21 C ATOM 150 OG SER A 11 6.260 -1.435 10.112 1.00 24.12 O ATOM 0 H SER A 11 7.672 0.117 7.080 1.00 72.43 H new ATOM 0 HA SER A 11 8.615 -1.664 9.242 1.00 64.02 H new ATOM 0 HB2 SER A 11 5.835 -1.317 8.102 1.00 45.21 H new ATOM 0 HB3 SER A 11 6.346 -2.896 8.665 1.00 45.21 H new ATOM 0 HG SER A 11 5.332 -1.652 10.339 1.00 24.12 H new ATOM 156 N THR A 12 8.724 -3.666 7.597 1.00 22.35 N ATOM 157 CA THR A 12 9.169 -4.645 6.614 1.00 63.22 C ATOM 158 C THR A 12 8.023 -5.070 5.703 1.00 42.20 C ATOM 159 O THR A 12 8.244 -5.504 4.572 1.00 1.44 O ATOM 160 CB THR A 12 9.760 -5.895 7.293 1.00 64.11 C ATOM 161 OG1 THR A 12 8.791 -6.481 8.169 1.00 60.53 O ATOM 162 CG2 THR A 12 11.014 -5.542 8.079 1.00 32.13 C ATOM 0 H THR A 12 8.672 -4.021 8.552 1.00 22.35 H new ATOM 0 HA THR A 12 9.944 -4.164 6.018 1.00 63.22 H new ATOM 0 HB THR A 12 10.027 -6.611 6.516 1.00 64.11 H new ATOM 0 HG1 THR A 12 9.174 -7.276 8.595 1.00 60.53 H new ATOM 0 HG21 THR A 12 11.413 -6.440 8.550 1.00 32.13 H new ATOM 0 HG22 THR A 12 11.761 -5.123 7.404 1.00 32.13 H new ATOM 0 HG23 THR A 12 10.768 -4.809 8.847 1.00 32.13 H new ATOM 170 N SER A 13 6.798 -4.941 6.202 1.00 30.52 N ATOM 171 CA SER A 13 5.616 -5.315 5.434 1.00 64.13 C ATOM 172 C SER A 13 5.537 -4.516 4.137 1.00 54.52 C ATOM 173 O SER A 13 4.883 -4.929 3.179 1.00 64.23 O ATOM 174 CB SER A 13 4.351 -5.091 6.263 1.00 14.21 C ATOM 175 OG SER A 13 3.186 -5.285 5.479 1.00 1.11 O ATOM 0 H SER A 13 6.598 -4.580 7.135 1.00 30.52 H new ATOM 0 HA SER A 13 5.694 -6.373 5.184 1.00 64.13 H new ATOM 0 HB2 SER A 13 4.341 -5.777 7.110 1.00 14.21 H new ATOM 0 HB3 SER A 13 4.354 -4.080 6.671 1.00 14.21 H new ATOM 0 HG SER A 13 2.391 -5.137 6.033 1.00 1.11 H new ATOM 181 N ASP A 14 6.206 -3.368 4.115 1.00 71.24 N ATOM 182 CA ASP A 14 6.213 -2.510 2.936 1.00 53.41 C ATOM 183 C ASP A 14 7.051 -3.126 1.820 1.00 55.42 C ATOM 184 O ASP A 14 6.681 -3.066 0.647 1.00 43.25 O ATOM 185 CB ASP A 14 6.754 -1.124 3.291 1.00 14.22 C ATOM 186 CG ASP A 14 6.149 -0.029 2.434 1.00 62.10 C ATOM 187 OD1 ASP A 14 6.661 0.202 1.319 1.00 45.44 O ATOM 188 OD2 ASP A 14 5.164 0.595 2.878 1.00 15.41 O ATOM 0 H ASP A 14 6.750 -3.010 4.900 1.00 71.24 H new ATOM 0 HA ASP A 14 5.187 -2.412 2.583 1.00 53.41 H new ATOM 0 HB2 ASP A 14 6.548 -0.915 4.341 1.00 14.22 H new ATOM 0 HB3 ASP A 14 7.837 -1.118 3.171 1.00 14.22 H new ATOM 193 N CYS A 15 8.181 -3.716 2.193 1.00 72.44 N ATOM 194 CA CYS A 15 9.073 -4.342 1.224 1.00 32.21 C ATOM 195 C CYS A 15 8.425 -5.579 0.608 1.00 41.00 C ATOM 196 O CYS A 15 8.142 -6.556 1.302 1.00 63.23 O ATOM 197 CB CYS A 15 10.396 -4.724 1.890 1.00 31.34 C ATOM 198 SG CYS A 15 11.313 -3.312 2.586 1.00 63.43 S ATOM 0 H CYS A 15 8.501 -3.774 3.160 1.00 72.44 H new ATOM 0 HA CYS A 15 9.269 -3.622 0.429 1.00 32.21 H new ATOM 0 HB2 CYS A 15 10.196 -5.441 2.686 1.00 31.34 H new ATOM 0 HB3 CYS A 15 11.027 -5.228 1.158 1.00 31.34 H new ATOM 203 N CYS A 16 8.193 -5.529 -0.699 1.00 61.35 N ATOM 204 CA CYS A 16 7.579 -6.644 -1.411 1.00 11.04 C ATOM 205 C CYS A 16 8.502 -7.163 -2.509 1.00 23.52 C ATOM 206 O CYS A 16 8.238 -8.199 -3.120 1.00 32.12 O ATOM 207 CB CYS A 16 6.240 -6.215 -2.015 1.00 24.20 C ATOM 208 SG CYS A 16 5.127 -5.380 -0.839 1.00 43.15 S ATOM 0 H CYS A 16 8.421 -4.728 -1.287 1.00 61.35 H new ATOM 0 HA CYS A 16 7.407 -7.448 -0.696 1.00 11.04 H new ATOM 0 HB2 CYS A 16 6.430 -5.547 -2.855 1.00 24.20 H new ATOM 0 HB3 CYS A 16 5.735 -7.095 -2.414 1.00 24.20 H new ATOM 213 N LYS A 17 9.587 -6.437 -2.754 1.00 65.13 N ATOM 214 CA LYS A 17 10.552 -6.823 -3.777 1.00 62.51 C ATOM 215 C LYS A 17 11.698 -7.626 -3.169 1.00 0.22 C ATOM 216 O LYS A 17 12.854 -7.477 -3.568 1.00 34.12 O ATOM 217 CB LYS A 17 11.103 -5.582 -4.483 1.00 31.32 C ATOM 218 CG LYS A 17 10.179 -5.033 -5.556 1.00 43.12 C ATOM 219 CD LYS A 17 10.402 -5.724 -6.891 1.00 31.42 C ATOM 220 CE LYS A 17 9.454 -5.197 -7.957 1.00 0.11 C ATOM 221 NZ LYS A 17 9.532 -5.994 -9.212 1.00 72.51 N ATOM 0 H LYS A 17 9.821 -5.577 -2.258 1.00 65.13 H new ATOM 0 HA LYS A 17 10.039 -7.450 -4.506 1.00 62.51 H new ATOM 0 HB2 LYS A 17 11.288 -4.804 -3.742 1.00 31.32 H new ATOM 0 HB3 LYS A 17 12.064 -5.828 -4.934 1.00 31.32 H new ATOM 0 HG2 LYS A 17 9.142 -5.164 -5.246 1.00 43.12 H new ATOM 0 HG3 LYS A 17 10.346 -3.962 -5.668 1.00 43.12 H new ATOM 0 HD2 LYS A 17 11.433 -5.573 -7.212 1.00 31.42 H new ATOM 0 HD3 LYS A 17 10.259 -6.798 -6.774 1.00 31.42 H new ATOM 0 HE2 LYS A 17 8.433 -5.217 -7.577 1.00 0.11 H new ATOM 0 HE3 LYS A 17 9.693 -4.156 -8.173 1.00 0.11 H new ATOM 0 HZ1 LYS A 17 8.871 -5.603 -9.913 1.00 72.51 H new ATOM 0 HZ2 LYS A 17 10.500 -5.954 -9.589 1.00 72.51 H new ATOM 0 HZ3 LYS A 17 9.279 -6.983 -9.012 1.00 72.51 H new ATOM 235 N HIS A 18 11.370 -8.477 -2.202 1.00 65.41 N ATOM 236 CA HIS A 18 12.373 -9.305 -1.540 1.00 73.14 C ATOM 237 C HIS A 18 13.381 -8.441 -0.789 1.00 41.13 C ATOM 238 O HIS A 18 14.579 -8.729 -0.784 1.00 12.32 O ATOM 239 CB HIS A 18 13.096 -10.182 -2.563 1.00 4.12 C ATOM 240 CG HIS A 18 13.670 -11.435 -1.977 1.00 60.54 C ATOM 241 ND1 HIS A 18 15.017 -11.605 -1.734 1.00 73.04 N ATOM 242 CD2 HIS A 18 13.071 -12.584 -1.584 1.00 52.24 C ATOM 243 CE1 HIS A 18 15.221 -12.804 -1.219 1.00 23.00 C ATOM 244 NE2 HIS A 18 14.056 -13.418 -1.117 1.00 64.12 N ATOM 0 H HIS A 18 10.419 -8.612 -1.859 1.00 65.41 H new ATOM 0 HA HIS A 18 11.863 -9.945 -0.820 1.00 73.14 H new ATOM 0 HB2 HIS A 18 12.400 -10.448 -3.358 1.00 4.12 H new ATOM 0 HB3 HIS A 18 13.898 -9.604 -3.022 1.00 4.12 H new ATOM 0 HD2 HIS A 18 12.015 -12.803 -1.630 1.00 52.24 H new ATOM 0 HE1 HIS A 18 16.178 -13.213 -0.930 1.00 23.00 H new ATOM 0 HE2 HIS A 18 13.912 -14.359 -0.751 1.00 64.12 H new ATOM 252 N LEU A 19 12.890 -7.381 -0.157 1.00 54.02 N ATOM 253 CA LEU A 19 13.748 -6.474 0.597 1.00 52.21 C ATOM 254 C LEU A 19 13.348 -6.444 2.069 1.00 43.33 C ATOM 255 O LEU A 19 12.258 -6.883 2.435 1.00 5.15 O ATOM 256 CB LEU A 19 13.675 -5.064 0.008 1.00 2.10 C ATOM 257 CG LEU A 19 14.042 -4.934 -1.471 1.00 23.43 C ATOM 258 CD1 LEU A 19 13.127 -3.936 -2.163 1.00 32.35 C ATOM 259 CD2 LEU A 19 15.499 -4.521 -1.624 1.00 54.44 C ATOM 0 H LEU A 19 11.902 -7.128 -0.152 1.00 54.02 H new ATOM 0 HA LEU A 19 14.773 -6.839 0.525 1.00 52.21 H new ATOM 0 HB2 LEU A 19 12.661 -4.687 0.145 1.00 2.10 H new ATOM 0 HB3 LEU A 19 14.336 -4.417 0.584 1.00 2.10 H new ATOM 0 HG LEU A 19 13.909 -5.906 -1.946 1.00 23.43 H new ATOM 0 HD11 LEU A 19 13.404 -3.857 -3.214 1.00 32.35 H new ATOM 0 HD12 LEU A 19 12.094 -4.274 -2.084 1.00 32.35 H new ATOM 0 HD13 LEU A 19 13.227 -2.960 -1.687 1.00 32.35 H new ATOM 0 HD21 LEU A 19 15.743 -4.433 -2.683 1.00 54.44 H new ATOM 0 HD22 LEU A 19 15.658 -3.560 -1.134 1.00 54.44 H new ATOM 0 HD23 LEU A 19 16.141 -5.273 -1.165 1.00 54.44 H new ATOM 271 N SER A 20 14.237 -5.921 2.907 1.00 2.42 N ATOM 272 CA SER A 20 13.978 -5.834 4.340 1.00 61.34 C ATOM 273 C SER A 20 14.060 -4.389 4.820 1.00 1.33 C ATOM 274 O SER A 20 15.109 -3.750 4.728 1.00 54.43 O ATOM 275 CB SER A 20 14.976 -6.698 5.113 1.00 64.22 C ATOM 276 OG SER A 20 16.252 -6.083 5.163 1.00 52.41 O ATOM 0 H SER A 20 15.143 -5.551 2.619 1.00 2.42 H new ATOM 0 HA SER A 20 12.969 -6.203 4.525 1.00 61.34 H new ATOM 0 HB2 SER A 20 14.609 -6.865 6.126 1.00 64.22 H new ATOM 0 HB3 SER A 20 15.059 -7.676 4.639 1.00 64.22 H new ATOM 0 HG SER A 20 16.150 -5.135 5.389 1.00 52.41 H new ATOM 282 N CYS A 21 12.946 -3.879 5.334 1.00 12.24 N ATOM 283 CA CYS A 21 12.889 -2.509 5.830 1.00 52.11 C ATOM 284 C CYS A 21 13.598 -2.387 7.176 1.00 60.24 C ATOM 285 O CYS A 21 13.079 -2.822 8.204 1.00 50.40 O ATOM 286 CB CYS A 21 11.434 -2.053 5.965 1.00 65.25 C ATOM 287 SG CYS A 21 11.187 -0.268 5.701 1.00 4.44 S ATOM 0 H CYS A 21 12.070 -4.394 5.418 1.00 12.24 H new ATOM 0 HA CYS A 21 13.399 -1.868 5.111 1.00 52.11 H new ATOM 0 HB2 CYS A 21 10.824 -2.603 5.249 1.00 65.25 H new ATOM 0 HB3 CYS A 21 11.073 -2.316 6.959 1.00 65.25 H new ATOM 292 N ARG A 22 14.787 -1.793 7.160 1.00 71.50 N ATOM 293 CA ARG A 22 15.568 -1.615 8.378 1.00 30.31 C ATOM 294 C ARG A 22 15.000 -0.482 9.228 1.00 75.35 C ATOM 295 O ARG A 22 14.688 0.594 8.717 1.00 71.50 O ATOM 296 CB ARG A 22 17.030 -1.325 8.034 1.00 40.11 C ATOM 297 CG ARG A 22 17.845 -2.573 7.735 1.00 54.34 C ATOM 298 CD ARG A 22 18.522 -3.109 8.986 1.00 63.12 C ATOM 299 NE ARG A 22 17.685 -4.076 9.690 1.00 33.30 N ATOM 300 CZ ARG A 22 18.101 -4.788 10.732 1.00 53.51 C ATOM 301 NH1 ARG A 22 19.337 -4.640 11.188 1.00 33.25 N ATOM 302 NH2 ARG A 22 17.279 -5.648 11.320 1.00 63.02 N ATOM 0 H ARG A 22 15.230 -1.427 6.317 1.00 71.50 H new ATOM 0 HA ARG A 22 15.513 -2.540 8.953 1.00 30.31 H new ATOM 0 HB2 ARG A 22 17.066 -0.662 7.170 1.00 40.11 H new ATOM 0 HB3 ARG A 22 17.491 -0.791 8.865 1.00 40.11 H new ATOM 0 HG2 ARG A 22 17.196 -3.341 7.314 1.00 54.34 H new ATOM 0 HG3 ARG A 22 18.599 -2.345 6.981 1.00 54.34 H new ATOM 0 HD2 ARG A 22 19.467 -3.578 8.714 1.00 63.12 H new ATOM 0 HD3 ARG A 22 18.758 -2.280 9.654 1.00 63.12 H new ATOM 0 HE ARG A 22 16.728 -4.213 9.364 1.00 33.30 H new ATOM 0 HH11 ARG A 22 19.971 -3.979 10.739 1.00 33.25 H new ATOM 0 HH12 ARG A 22 19.654 -5.187 11.988 1.00 33.25 H new ATOM 0 HH21 ARG A 22 16.327 -5.763 10.972 1.00 63.02 H new ATOM 0 HH22 ARG A 22 17.599 -6.194 12.120 1.00 63.02 H new ATOM 316 N SER A 23 14.867 -0.732 10.526 1.00 20.43 N ATOM 317 CA SER A 23 14.332 0.265 11.446 1.00 21.40 C ATOM 318 C SER A 23 15.375 1.334 11.755 1.00 45.01 C ATOM 319 O SER A 23 15.086 2.323 12.428 1.00 1.23 O ATOM 320 CB SER A 23 13.870 -0.403 12.743 1.00 41.22 C ATOM 321 OG SER A 23 13.557 0.564 13.730 1.00 35.13 O ATOM 0 H SER A 23 15.122 -1.617 10.965 1.00 20.43 H new ATOM 0 HA SER A 23 13.477 0.743 10.968 1.00 21.40 H new ATOM 0 HB2 SER A 23 12.995 -1.022 12.545 1.00 41.22 H new ATOM 0 HB3 SER A 23 14.652 -1.066 13.113 1.00 41.22 H new ATOM 0 HG SER A 23 13.877 1.444 13.439 1.00 35.13 H new ATOM 327 N ASP A 24 16.590 1.128 11.258 1.00 71.54 N ATOM 328 CA ASP A 24 17.678 2.073 11.479 1.00 54.44 C ATOM 329 C ASP A 24 17.527 3.295 10.577 1.00 64.43 C ATOM 330 O ASP A 24 17.429 4.424 11.056 1.00 0.03 O ATOM 331 CB ASP A 24 19.027 1.400 11.225 1.00 21.23 C ATOM 332 CG ASP A 24 19.334 0.318 12.242 1.00 3.24 C ATOM 333 OD1 ASP A 24 19.197 0.588 13.454 1.00 63.52 O ATOM 334 OD2 ASP A 24 19.712 -0.797 11.827 1.00 64.42 O ATOM 0 H ASP A 24 16.846 0.314 10.699 1.00 71.54 H new ATOM 0 HA ASP A 24 17.635 2.402 12.517 1.00 54.44 H new ATOM 0 HB2 ASP A 24 19.031 0.966 10.225 1.00 21.23 H new ATOM 0 HB3 ASP A 24 19.816 2.152 11.250 1.00 21.23 H new ATOM 339 N TRP A 25 17.512 3.060 9.270 1.00 73.32 N ATOM 340 CA TRP A 25 17.375 4.141 8.301 1.00 52.13 C ATOM 341 C TRP A 25 15.946 4.224 7.776 1.00 14.32 C ATOM 342 O TRP A 25 15.583 5.173 7.080 1.00 11.14 O ATOM 343 CB TRP A 25 18.347 3.937 7.138 1.00 50.45 C ATOM 344 CG TRP A 25 19.649 4.658 7.318 1.00 32.23 C ATOM 345 CD1 TRP A 25 20.522 4.524 8.360 1.00 61.43 C ATOM 346 CD2 TRP A 25 20.223 5.626 6.433 1.00 34.21 C ATOM 347 NE1 TRP A 25 21.604 5.350 8.175 1.00 23.12 N ATOM 348 CE2 TRP A 25 21.445 6.036 7.000 1.00 21.03 C ATOM 349 CE3 TRP A 25 19.824 6.184 5.216 1.00 40.42 C ATOM 350 CZ2 TRP A 25 22.269 6.979 6.391 1.00 33.12 C ATOM 351 CZ3 TRP A 25 20.642 7.120 4.613 1.00 44.43 C ATOM 352 CH2 TRP A 25 21.854 7.509 5.200 1.00 13.51 C ATOM 0 H TRP A 25 17.593 2.131 8.857 1.00 73.32 H new ATOM 0 HA TRP A 25 17.612 5.078 8.804 1.00 52.13 H new ATOM 0 HB2 TRP A 25 18.543 2.871 7.021 1.00 50.45 H new ATOM 0 HB3 TRP A 25 17.876 4.278 6.216 1.00 50.45 H new ATOM 0 HD1 TRP A 25 20.382 3.866 9.205 1.00 61.43 H new ATOM 0 HE1 TRP A 25 22.397 5.438 8.810 1.00 23.12 H new ATOM 0 HE3 TRP A 25 18.893 5.889 4.755 1.00 40.42 H new ATOM 0 HZ2 TRP A 25 23.202 7.281 6.843 1.00 33.12 H new ATOM 0 HZ3 TRP A 25 20.342 7.560 3.673 1.00 44.43 H new ATOM 0 HH2 TRP A 25 22.472 8.241 4.702 1.00 13.51 H new ATOM 363 N LYS A 26 15.137 3.226 8.114 1.00 71.41 N ATOM 364 CA LYS A 26 13.746 3.186 7.678 1.00 11.15 C ATOM 365 C LYS A 26 13.654 3.081 6.160 1.00 41.25 C ATOM 366 O LYS A 26 12.959 3.866 5.514 1.00 11.33 O ATOM 367 CB LYS A 26 13.004 4.435 8.160 1.00 74.21 C ATOM 368 CG LYS A 26 13.258 4.768 9.620 1.00 52.43 C ATOM 369 CD LYS A 26 12.304 5.840 10.121 1.00 43.11 C ATOM 370 CE LYS A 26 12.828 7.236 9.822 1.00 4.43 C ATOM 371 NZ LYS A 26 12.571 7.635 8.411 1.00 42.22 N ATOM 0 H LYS A 26 15.421 2.433 8.689 1.00 71.41 H new ATOM 0 HA LYS A 26 13.280 2.302 8.114 1.00 11.15 H new ATOM 0 HB2 LYS A 26 13.302 5.284 7.545 1.00 74.21 H new ATOM 0 HB3 LYS A 26 11.934 4.292 8.009 1.00 74.21 H new ATOM 0 HG2 LYS A 26 13.145 3.868 10.224 1.00 52.43 H new ATOM 0 HG3 LYS A 26 14.286 5.108 9.743 1.00 52.43 H new ATOM 0 HD2 LYS A 26 11.329 5.708 9.653 1.00 43.11 H new ATOM 0 HD3 LYS A 26 12.160 5.727 11.195 1.00 43.11 H new ATOM 0 HE2 LYS A 26 12.356 7.953 10.494 1.00 4.43 H new ATOM 0 HE3 LYS A 26 13.899 7.272 10.020 1.00 4.43 H new ATOM 0 HZ1 LYS A 26 12.370 8.654 8.370 1.00 42.22 H new ATOM 0 HZ2 LYS A 26 13.409 7.424 7.832 1.00 42.22 H new ATOM 0 HZ3 LYS A 26 11.754 7.106 8.044 1.00 42.22 H new ATOM 385 N TYR A 27 14.358 2.107 5.595 1.00 61.41 N ATOM 386 CA TYR A 27 14.356 1.900 4.151 1.00 24.15 C ATOM 387 C TYR A 27 14.620 0.437 3.810 1.00 25.54 C ATOM 388 O TYR A 27 15.374 -0.249 4.503 1.00 51.34 O ATOM 389 CB TYR A 27 15.410 2.788 3.487 1.00 55.12 C ATOM 390 CG TYR A 27 16.814 2.235 3.578 1.00 34.25 C ATOM 391 CD1 TYR A 27 17.379 1.921 4.808 1.00 3.41 C ATOM 392 CD2 TYR A 27 17.574 2.024 2.435 1.00 43.52 C ATOM 393 CE1 TYR A 27 18.662 1.416 4.896 1.00 0.44 C ATOM 394 CE2 TYR A 27 18.857 1.518 2.513 1.00 4.55 C ATOM 395 CZ TYR A 27 19.397 1.216 3.746 1.00 10.54 C ATOM 396 OH TYR A 27 20.675 0.712 3.830 1.00 14.30 O ATOM 0 H TYR A 27 14.938 1.448 6.115 1.00 61.41 H new ATOM 0 HA TYR A 27 13.371 2.170 3.772 1.00 24.15 H new ATOM 0 HB2 TYR A 27 15.149 2.923 2.437 1.00 55.12 H new ATOM 0 HB3 TYR A 27 15.386 3.774 3.951 1.00 55.12 H new ATOM 0 HD1 TYR A 27 16.806 2.074 5.710 1.00 3.41 H new ATOM 0 HD2 TYR A 27 17.155 2.260 1.468 1.00 43.52 H new ATOM 0 HE1 TYR A 27 19.087 1.179 5.860 1.00 0.44 H new ATOM 0 HE2 TYR A 27 19.434 1.360 1.614 1.00 4.55 H new ATOM 0 HH TYR A 27 21.054 0.630 2.930 1.00 14.30 H new ATOM 406 N CYS A 28 13.995 -0.036 2.738 1.00 70.25 N ATOM 407 CA CYS A 28 14.161 -1.417 2.302 1.00 74.52 C ATOM 408 C CYS A 28 15.637 -1.758 2.123 1.00 23.34 C ATOM 409 O CYS A 28 16.467 -0.875 1.911 1.00 63.14 O ATOM 410 CB CYS A 28 13.409 -1.654 0.990 1.00 22.12 C ATOM 411 SG CYS A 28 11.624 -1.953 1.199 1.00 24.13 S ATOM 0 H CYS A 28 13.368 0.517 2.154 1.00 70.25 H new ATOM 0 HA CYS A 28 13.747 -2.067 3.073 1.00 74.52 H new ATOM 0 HB2 CYS A 28 13.548 -0.788 0.343 1.00 22.12 H new ATOM 0 HB3 CYS A 28 13.852 -2.509 0.479 1.00 22.12 H new ATOM 416 N ALA A 29 15.957 -3.045 2.212 1.00 74.34 N ATOM 417 CA ALA A 29 17.332 -3.503 2.058 1.00 72.52 C ATOM 418 C ALA A 29 17.392 -4.803 1.263 1.00 33.50 C ATOM 419 O ALA A 29 16.530 -5.670 1.407 1.00 34.35 O ATOM 420 CB ALA A 29 17.983 -3.685 3.421 1.00 61.42 C ATOM 0 H ALA A 29 15.282 -3.789 2.390 1.00 74.34 H new ATOM 0 HA ALA A 29 17.882 -2.743 1.503 1.00 72.52 H new ATOM 0 HB1 ALA A 29 19.010 -4.027 3.291 1.00 61.42 H new ATOM 0 HB2 ALA A 29 17.982 -2.734 3.954 1.00 61.42 H new ATOM 0 HB3 ALA A 29 17.424 -4.424 3.995 1.00 61.42 H new ATOM 426 N TRP A 30 18.413 -4.932 0.424 1.00 2.22 N ATOM 427 CA TRP A 30 18.584 -6.127 -0.394 1.00 43.24 C ATOM 428 C TRP A 30 19.094 -7.293 0.445 1.00 62.11 C ATOM 429 O TRP A 30 19.543 -7.106 1.576 1.00 64.31 O ATOM 430 CB TRP A 30 19.554 -5.848 -1.544 1.00 55.23 C ATOM 431 CG TRP A 30 18.866 -5.487 -2.826 1.00 40.22 C ATOM 432 CD1 TRP A 30 19.137 -4.415 -3.628 1.00 11.21 C ATOM 433 CD2 TRP A 30 17.793 -6.198 -3.453 1.00 15.45 C ATOM 434 NE1 TRP A 30 18.296 -4.416 -4.715 1.00 24.42 N ATOM 435 CE2 TRP A 30 17.463 -5.500 -4.631 1.00 72.12 C ATOM 436 CE3 TRP A 30 17.079 -7.356 -3.134 1.00 22.12 C ATOM 437 CZ2 TRP A 30 16.451 -5.924 -5.488 1.00 73.12 C ATOM 438 CZ3 TRP A 30 16.075 -7.775 -3.985 1.00 72.42 C ATOM 439 CH2 TRP A 30 15.769 -7.062 -5.151 1.00 55.54 C ATOM 0 H TRP A 30 19.135 -4.224 0.292 1.00 2.22 H new ATOM 0 HA TRP A 30 17.611 -6.398 -0.805 1.00 43.24 H new ATOM 0 HB2 TRP A 30 20.222 -5.036 -1.257 1.00 55.23 H new ATOM 0 HB3 TRP A 30 20.175 -6.729 -1.708 1.00 55.23 H new ATOM 0 HD1 TRP A 30 19.900 -3.675 -3.436 1.00 11.21 H new ATOM 0 HE1 TRP A 30 18.293 -3.722 -5.463 1.00 24.42 H new ATOM 0 HE3 TRP A 30 17.308 -7.914 -2.238 1.00 22.12 H new ATOM 0 HZ2 TRP A 30 16.213 -5.375 -6.387 1.00 73.12 H new ATOM 0 HZ3 TRP A 30 15.516 -8.668 -3.747 1.00 72.42 H new ATOM 0 HH2 TRP A 30 14.980 -7.417 -5.797 1.00 55.54 H new ATOM 450 N ASP A 31 19.022 -8.495 -0.115 1.00 71.52 N ATOM 451 CA ASP A 31 19.478 -9.692 0.582 1.00 32.40 C ATOM 452 C ASP A 31 18.756 -9.852 1.916 1.00 33.32 C ATOM 453 O ASP A 31 19.313 -10.384 2.876 1.00 40.05 O ATOM 454 CB ASP A 31 20.989 -9.631 0.810 1.00 70.30 C ATOM 455 CG ASP A 31 21.736 -9.106 -0.400 1.00 2.21 C ATOM 456 OD1 ASP A 31 21.564 -9.676 -1.497 1.00 71.40 O ATOM 457 OD2 ASP A 31 22.494 -8.124 -0.250 1.00 21.45 O ATOM 0 H ASP A 31 18.652 -8.667 -1.050 1.00 71.52 H new ATOM 0 HA ASP A 31 19.247 -10.556 -0.042 1.00 32.40 H new ATOM 0 HB2 ASP A 31 21.199 -8.992 1.668 1.00 70.30 H new ATOM 0 HB3 ASP A 31 21.357 -10.627 1.057 1.00 70.30 H new ATOM 462 N GLY A 32 17.511 -9.387 1.970 1.00 62.04 N ATOM 463 CA GLY A 32 16.734 -9.487 3.191 1.00 53.22 C ATOM 464 C GLY A 32 17.407 -8.803 4.364 1.00 21.33 C ATOM 465 O GLY A 32 18.202 -7.880 4.183 1.00 20.31 O ATOM 0 H GLY A 32 17.027 -8.943 1.190 1.00 62.04 H new ATOM 0 HA2 GLY A 32 15.752 -9.043 3.030 1.00 53.22 H new ATOM 0 HA3 GLY A 32 16.573 -10.538 3.431 1.00 53.22 H new ATOM 469 N THR A 33 17.088 -9.255 5.573 1.00 22.42 N ATOM 470 CA THR A 33 17.665 -8.680 6.781 1.00 4.23 C ATOM 471 C THR A 33 19.165 -8.942 6.853 1.00 63.31 C ATOM 472 O THR A 33 19.680 -9.846 6.194 1.00 33.32 O ATOM 473 CB THR A 33 16.996 -9.245 8.048 1.00 12.22 C ATOM 474 OG1 THR A 33 15.596 -9.437 7.818 1.00 14.01 O ATOM 475 CG2 THR A 33 17.197 -8.308 9.230 1.00 32.41 C ATOM 0 H THR A 33 16.433 -10.018 5.741 1.00 22.42 H new ATOM 0 HA THR A 33 17.488 -7.605 6.734 1.00 4.23 H new ATOM 0 HB THR A 33 17.461 -10.203 8.281 1.00 12.22 H new ATOM 0 HG1 THR A 33 15.178 -9.798 8.628 1.00 14.01 H new ATOM 0 HG21 THR A 33 16.716 -8.728 10.113 1.00 32.41 H new ATOM 0 HG22 THR A 33 18.263 -8.187 9.421 1.00 32.41 H new ATOM 0 HG23 THR A 33 16.756 -7.337 9.004 1.00 32.41 H new ATOM 483 N PHE A 34 19.863 -8.147 7.657 1.00 13.13 N ATOM 484 CA PHE A 34 21.305 -8.293 7.815 1.00 60.43 C ATOM 485 C PHE A 34 21.660 -8.666 9.251 1.00 2.02 C ATOM 486 O PHE A 34 21.247 -7.996 10.198 1.00 64.12 O ATOM 487 CB PHE A 34 22.017 -6.997 7.421 1.00 33.42 C ATOM 488 CG PHE A 34 22.315 -6.900 5.952 1.00 5.34 C ATOM 489 CD1 PHE A 34 23.243 -7.744 5.363 1.00 52.30 C ATOM 490 CD2 PHE A 34 21.669 -5.963 5.161 1.00 23.54 C ATOM 491 CE1 PHE A 34 23.520 -7.657 4.012 1.00 52.34 C ATOM 492 CE2 PHE A 34 21.942 -5.872 3.810 1.00 72.25 C ATOM 493 CZ PHE A 34 22.869 -6.719 3.234 1.00 1.11 C ATOM 0 H PHE A 34 19.453 -7.394 8.210 1.00 13.13 H new ATOM 0 HA PHE A 34 21.638 -9.096 7.157 1.00 60.43 H new ATOM 0 HB2 PHE A 34 21.399 -6.148 7.715 1.00 33.42 H new ATOM 0 HB3 PHE A 34 22.950 -6.920 7.979 1.00 33.42 H new ATOM 0 HD1 PHE A 34 23.756 -8.478 5.967 1.00 52.30 H new ATOM 0 HD2 PHE A 34 20.944 -5.297 5.606 1.00 23.54 H new ATOM 0 HE1 PHE A 34 24.245 -8.321 3.565 1.00 52.34 H new ATOM 0 HE2 PHE A 34 21.431 -5.139 3.204 1.00 72.25 H new ATOM 0 HZ PHE A 34 23.084 -6.648 2.178 1.00 1.11 H new ATOM 503 N SER A 35 22.428 -9.740 9.405 1.00 3.10 N ATOM 504 CA SER A 35 22.836 -10.205 10.725 1.00 20.25 C ATOM 505 C SER A 35 24.102 -9.490 11.186 1.00 25.13 C ATOM 506 O SER A 35 25.144 -10.115 11.379 1.00 44.52 O ATOM 507 CB SER A 35 23.068 -11.717 10.707 1.00 24.24 C ATOM 508 OG SER A 35 23.636 -12.131 9.477 1.00 72.34 O ATOM 0 H SER A 35 22.780 -10.304 8.632 1.00 3.10 H new ATOM 0 HA SER A 35 22.035 -9.976 11.427 1.00 20.25 H new ATOM 0 HB2 SER A 35 23.728 -11.997 11.528 1.00 24.24 H new ATOM 0 HB3 SER A 35 22.122 -12.235 10.867 1.00 24.24 H new ATOM 0 HG SER A 35 23.776 -13.101 9.491 1.00 72.34 H new TER 514 SER A 35