USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=11 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 Set 1.1: A 20 SER OG : rot -143:sc= -0.149 USER MOD Set 1.2: A 33 THR OG1 : rot 180:sc= 0.224 USER MOD Single : A 1 GLU N :NH3+ -158:sc= -0.0355 (180deg=-0.416) 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= -0.853 K(o=-0.85,f=-0.17) USER MOD Single : A 23 SER OG : rot 10:sc= 0.626! USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 0.980 -1.613 -1.518 1.00 31.22 N ATOM 2 CA GLU A 1 1.994 -0.569 -1.429 1.00 20.15 C ATOM 3 C GLU A 1 3.373 -1.171 -1.174 1.00 43.35 C ATOM 4 O GLU A 1 3.693 -1.569 -0.054 1.00 12.32 O ATOM 5 CB GLU A 1 1.644 0.419 -0.314 1.00 55.34 C ATOM 6 CG GLU A 1 0.383 1.222 -0.587 1.00 75.12 C ATOM 7 CD GLU A 1 -0.127 1.945 0.644 1.00 23.05 C ATOM 8 OE1 GLU A 1 -0.152 1.324 1.728 1.00 54.11 O ATOM 9 OE2 GLU A 1 -0.500 3.131 0.525 1.00 24.34 O ATOM 0 H1 GLU A 1 0.157 -1.254 -2.043 1.00 31.22 H new ATOM 0 H2 GLU A 1 1.374 -2.438 -2.014 1.00 31.22 H new ATOM 0 H3 GLU A 1 0.685 -1.893 -0.561 1.00 31.22 H new ATOM 0 HA GLU A 1 2.017 -0.039 -2.381 1.00 20.15 H new ATOM 0 HB2 GLU A 1 1.521 -0.129 0.620 1.00 55.34 H new ATOM 0 HB3 GLU A 1 2.479 1.106 -0.173 1.00 55.34 H new ATOM 0 HG2 GLU A 1 0.583 1.949 -1.374 1.00 75.12 H new ATOM 0 HG3 GLU A 1 -0.394 0.555 -0.960 1.00 75.12 H new ATOM 16 N CYS A 2 4.187 -1.234 -2.223 1.00 72.22 N ATOM 17 CA CYS A 2 5.531 -1.788 -2.116 1.00 43.52 C ATOM 18 C CYS A 2 6.545 -0.896 -2.829 1.00 34.33 C ATOM 19 O CYS A 2 6.249 -0.315 -3.873 1.00 1.32 O ATOM 20 CB CYS A 2 5.573 -3.199 -2.706 1.00 41.42 C ATOM 21 SG CYS A 2 4.236 -4.289 -2.122 1.00 13.32 S ATOM 0 H CYS A 2 3.939 -0.908 -3.157 1.00 72.22 H new ATOM 0 HA CYS A 2 5.794 -1.836 -1.059 1.00 43.52 H new ATOM 0 HB2 CYS A 2 5.521 -3.129 -3.793 1.00 41.42 H new ATOM 0 HB3 CYS A 2 6.532 -3.655 -2.461 1.00 41.42 H new ATOM 26 N ARG A 3 7.740 -0.795 -2.257 1.00 10.41 N ATOM 27 CA ARG A 3 8.797 0.026 -2.836 1.00 73.01 C ATOM 28 C ARG A 3 10.109 -0.749 -2.907 1.00 43.23 C ATOM 29 O ARG A 3 10.214 -1.862 -2.391 1.00 10.42 O ATOM 30 CB ARG A 3 8.989 1.302 -2.015 1.00 21.04 C ATOM 31 CG ARG A 3 7.688 2.011 -1.677 1.00 52.22 C ATOM 32 CD ARG A 3 7.689 3.446 -2.180 1.00 52.30 C ATOM 33 NE ARG A 3 6.466 4.156 -1.812 1.00 65.03 N ATOM 34 CZ ARG A 3 6.037 5.249 -2.432 1.00 52.33 C ATOM 35 NH1 ARG A 3 6.726 5.755 -3.445 1.00 44.43 N ATOM 36 NH2 ARG A 3 4.915 5.839 -2.039 1.00 74.55 N ATOM 0 H ARG A 3 8.001 -1.271 -1.393 1.00 10.41 H new ATOM 0 HA ARG A 3 8.499 0.296 -3.849 1.00 73.01 H new ATOM 0 HB2 ARG A 3 9.508 1.054 -1.089 1.00 21.04 H new ATOM 0 HB3 ARG A 3 9.633 1.986 -2.568 1.00 21.04 H new ATOM 0 HG2 ARG A 3 6.852 1.470 -2.119 1.00 52.22 H new ATOM 0 HG3 ARG A 3 7.538 2.003 -0.597 1.00 52.22 H new ATOM 0 HD2 ARG A 3 8.551 3.973 -1.771 1.00 52.30 H new ATOM 0 HD3 ARG A 3 7.798 3.450 -3.265 1.00 52.30 H new ATOM 0 HE ARG A 3 5.912 3.792 -1.037 1.00 65.03 H new ATOM 0 HH11 ARG A 3 7.589 5.305 -3.751 1.00 44.43 H new ATOM 0 HH12 ARG A 3 6.394 6.595 -3.919 1.00 44.43 H new ATOM 0 HH21 ARG A 3 4.382 5.453 -1.260 1.00 74.55 H new ATOM 0 HH22 ARG A 3 4.586 6.679 -2.516 1.00 74.55 H new ATOM 50 N TYR A 4 11.107 -0.153 -3.550 1.00 64.35 N ATOM 51 CA TYR A 4 12.412 -0.788 -3.692 1.00 23.41 C ATOM 52 C TYR A 4 13.331 -0.409 -2.534 1.00 60.34 C ATOM 53 O TYR A 4 12.918 0.273 -1.596 1.00 33.44 O ATOM 54 CB TYR A 4 13.056 -0.389 -5.021 1.00 1.44 C ATOM 55 CG TYR A 4 12.730 1.024 -5.451 1.00 34.31 C ATOM 56 CD1 TYR A 4 13.441 2.106 -4.948 1.00 52.23 C ATOM 57 CD2 TYR A 4 11.710 1.275 -6.361 1.00 42.31 C ATOM 58 CE1 TYR A 4 13.145 3.398 -5.338 1.00 43.11 C ATOM 59 CE2 TYR A 4 11.409 2.564 -6.758 1.00 32.22 C ATOM 60 CZ TYR A 4 12.129 3.622 -6.243 1.00 73.22 C ATOM 61 OH TYR A 4 11.832 4.907 -6.635 1.00 42.11 O ATOM 0 H TYR A 4 11.037 0.769 -3.981 1.00 64.35 H new ATOM 0 HA TYR A 4 12.265 -1.868 -3.678 1.00 23.41 H new ATOM 0 HB2 TYR A 4 14.138 -0.494 -4.937 1.00 1.44 H new ATOM 0 HB3 TYR A 4 12.728 -1.081 -5.797 1.00 1.44 H new ATOM 0 HD1 TYR A 4 14.239 1.935 -4.240 1.00 52.23 H new ATOM 0 HD2 TYR A 4 11.143 0.449 -6.765 1.00 42.31 H new ATOM 0 HE1 TYR A 4 13.707 4.228 -4.936 1.00 43.11 H new ATOM 0 HE2 TYR A 4 10.614 2.742 -7.468 1.00 32.22 H new ATOM 0 HH TYR A 4 11.092 4.890 -7.277 1.00 42.11 H new ATOM 71 N LEU A 5 14.580 -0.856 -2.609 1.00 11.24 N ATOM 72 CA LEU A 5 15.560 -0.564 -1.568 1.00 51.11 C ATOM 73 C LEU A 5 15.617 0.933 -1.278 1.00 71.42 C ATOM 74 O LEU A 5 15.568 1.354 -0.122 1.00 60.04 O ATOM 75 CB LEU A 5 16.943 -1.067 -1.987 1.00 15.14 C ATOM 76 CG LEU A 5 17.950 -1.279 -0.856 1.00 42.22 C ATOM 77 CD1 LEU A 5 19.127 -2.113 -1.339 1.00 53.43 C ATOM 78 CD2 LEU A 5 18.430 0.059 -0.312 1.00 31.23 C ATOM 0 H LEU A 5 14.938 -1.421 -3.379 1.00 11.24 H new ATOM 0 HA LEU A 5 15.252 -1.080 -0.658 1.00 51.11 H new ATOM 0 HB2 LEU A 5 16.819 -2.011 -2.518 1.00 15.14 H new ATOM 0 HB3 LEU A 5 17.367 -0.356 -2.696 1.00 15.14 H new ATOM 0 HG LEU A 5 17.454 -1.820 -0.050 1.00 42.22 H new ATOM 0 HD11 LEU A 5 19.833 -2.254 -0.521 1.00 53.43 H new ATOM 0 HD12 LEU A 5 18.769 -3.084 -1.680 1.00 53.43 H new ATOM 0 HD13 LEU A 5 19.623 -1.599 -2.162 1.00 53.43 H new ATOM 0 HD21 LEU A 5 19.146 -0.111 0.492 1.00 31.23 H new ATOM 0 HD22 LEU A 5 18.909 0.626 -1.110 1.00 31.23 H new ATOM 0 HD23 LEU A 5 17.579 0.622 0.073 1.00 31.23 H new ATOM 90 N PHE A 6 15.719 1.731 -2.335 1.00 55.44 N ATOM 91 CA PHE A 6 15.781 3.181 -2.195 1.00 13.53 C ATOM 92 C PHE A 6 14.396 3.761 -1.922 1.00 10.33 C ATOM 93 O PHE A 6 14.253 4.950 -1.639 1.00 44.22 O ATOM 94 CB PHE A 6 16.371 3.813 -3.458 1.00 35.25 C ATOM 95 CG PHE A 6 17.785 3.390 -3.735 1.00 32.22 C ATOM 96 CD1 PHE A 6 18.816 3.780 -2.895 1.00 73.43 C ATOM 97 CD2 PHE A 6 18.083 2.603 -4.835 1.00 62.25 C ATOM 98 CE1 PHE A 6 20.118 3.392 -3.147 1.00 63.34 C ATOM 99 CE2 PHE A 6 19.384 2.212 -5.092 1.00 74.44 C ATOM 100 CZ PHE A 6 20.403 2.608 -4.248 1.00 74.50 C ATOM 0 H PHE A 6 15.761 1.398 -3.298 1.00 55.44 H new ATOM 0 HA PHE A 6 16.426 3.411 -1.347 1.00 13.53 H new ATOM 0 HB2 PHE A 6 15.747 3.549 -4.312 1.00 35.25 H new ATOM 0 HB3 PHE A 6 16.337 4.898 -3.362 1.00 35.25 H new ATOM 0 HD1 PHE A 6 18.599 4.394 -2.034 1.00 73.43 H new ATOM 0 HD2 PHE A 6 17.290 2.291 -5.499 1.00 62.25 H new ATOM 0 HE1 PHE A 6 20.912 3.701 -2.484 1.00 63.34 H new ATOM 0 HE2 PHE A 6 19.603 1.597 -5.952 1.00 74.44 H new ATOM 0 HZ PHE A 6 21.420 2.305 -4.448 1.00 74.50 H new ATOM 110 N GLY A 7 13.377 2.911 -2.009 1.00 41.41 N ATOM 111 CA GLY A 7 12.017 3.357 -1.770 1.00 31.12 C ATOM 112 C GLY A 7 11.871 4.094 -0.453 1.00 62.41 C ATOM 113 O GLY A 7 11.644 5.302 -0.432 1.00 12.51 O ATOM 0 H GLY A 7 13.469 1.922 -2.241 1.00 41.41 H new ATOM 0 HA2 GLY A 7 11.704 4.010 -2.585 1.00 31.12 H new ATOM 0 HA3 GLY A 7 11.349 2.496 -1.777 1.00 31.12 H new ATOM 117 N GLY A 8 12.001 3.363 0.650 1.00 21.31 N ATOM 118 CA GLY A 8 11.878 3.971 1.962 1.00 75.02 C ATOM 119 C GLY A 8 10.558 3.643 2.631 1.00 33.32 C ATOM 120 O GLY A 8 9.498 4.079 2.180 1.00 45.24 O ATOM 0 H GLY A 8 12.189 2.361 0.658 1.00 21.31 H new ATOM 0 HA2 GLY A 8 12.697 3.630 2.595 1.00 75.02 H new ATOM 0 HA3 GLY A 8 11.976 5.053 1.869 1.00 75.02 H new ATOM 124 N CYS A 9 10.620 2.870 3.710 1.00 35.04 N ATOM 125 CA CYS A 9 9.420 2.481 4.443 1.00 64.13 C ATOM 126 C CYS A 9 9.669 2.511 5.948 1.00 14.10 C ATOM 127 O CYS A 9 10.766 2.839 6.400 1.00 34.43 O ATOM 128 CB CYS A 9 8.969 1.082 4.017 1.00 11.41 C ATOM 129 SG CYS A 9 10.321 -0.132 3.901 1.00 24.54 S ATOM 0 H CYS A 9 11.488 2.500 4.097 1.00 35.04 H new ATOM 0 HA CYS A 9 8.632 3.197 4.209 1.00 64.13 H new ATOM 0 HB2 CYS A 9 8.229 0.718 4.729 1.00 11.41 H new ATOM 0 HB3 CYS A 9 8.473 1.151 3.049 1.00 11.41 H new ATOM 134 N SER A 10 8.642 2.167 6.718 1.00 14.05 N ATOM 135 CA SER A 10 8.746 2.158 8.173 1.00 64.11 C ATOM 136 C SER A 10 8.670 0.734 8.714 1.00 32.42 C ATOM 137 O SER A 10 9.147 0.449 9.813 1.00 74.33 O ATOM 138 CB SER A 10 7.637 3.011 8.791 1.00 74.23 C ATOM 139 OG SER A 10 7.907 3.291 10.153 1.00 21.43 O ATOM 0 H SER A 10 7.728 1.891 6.359 1.00 14.05 H new ATOM 0 HA SER A 10 9.713 2.581 8.446 1.00 64.11 H new ATOM 0 HB2 SER A 10 7.541 3.945 8.237 1.00 74.23 H new ATOM 0 HB3 SER A 10 6.683 2.490 8.706 1.00 74.23 H new ATOM 0 HG SER A 10 7.184 3.839 10.524 1.00 21.43 H new ATOM 145 N SER A 11 8.066 -0.157 7.934 1.00 31.43 N ATOM 146 CA SER A 11 7.923 -1.552 8.336 1.00 55.13 C ATOM 147 C SER A 11 8.367 -2.488 7.216 1.00 75.03 C ATOM 148 O SER A 11 8.469 -2.085 6.057 1.00 43.33 O ATOM 149 CB SER A 11 6.471 -1.848 8.718 1.00 60.01 C ATOM 150 OG SER A 11 5.870 -0.728 9.343 1.00 14.42 O ATOM 0 H SER A 11 7.668 0.062 7.021 1.00 31.43 H new ATOM 0 HA SER A 11 8.561 -1.722 9.203 1.00 55.13 H new ATOM 0 HB2 SER A 11 5.905 -2.118 7.827 1.00 60.01 H new ATOM 0 HB3 SER A 11 6.436 -2.706 9.390 1.00 60.01 H new ATOM 0 HG SER A 11 4.942 -0.942 9.576 1.00 14.42 H new ATOM 156 N THR A 12 8.629 -3.742 7.570 1.00 22.14 N ATOM 157 CA THR A 12 9.063 -4.737 6.597 1.00 4.54 C ATOM 158 C THR A 12 7.923 -5.128 5.665 1.00 52.01 C ATOM 159 O THR A 12 8.152 -5.567 4.538 1.00 4.10 O ATOM 160 CB THR A 12 9.602 -6.002 7.290 1.00 24.31 C ATOM 161 OG1 THR A 12 8.630 -6.508 8.212 1.00 4.21 O ATOM 162 CG2 THR A 12 10.900 -5.705 8.026 1.00 64.52 C ATOM 0 H THR A 12 8.548 -4.093 8.524 1.00 22.14 H new ATOM 0 HA THR A 12 9.864 -4.282 6.015 1.00 4.54 H new ATOM 0 HB THR A 12 9.800 -6.752 6.524 1.00 24.31 H new ATOM 0 HG1 THR A 12 8.980 -7.313 8.647 1.00 4.21 H new ATOM 0 HG21 THR A 12 11.261 -6.614 8.508 1.00 64.52 H new ATOM 0 HG22 THR A 12 11.647 -5.348 7.317 1.00 64.52 H new ATOM 0 HG23 THR A 12 10.723 -4.940 8.782 1.00 64.52 H new ATOM 170 N SER A 13 6.693 -4.966 6.142 1.00 54.44 N ATOM 171 CA SER A 13 5.515 -5.305 5.351 1.00 65.32 C ATOM 172 C SER A 13 5.497 -4.524 4.041 1.00 51.52 C ATOM 173 O SER A 13 4.864 -4.935 3.068 1.00 32.04 O ATOM 174 CB SER A 13 4.241 -5.019 6.147 1.00 75.34 C ATOM 175 OG SER A 13 3.108 -5.596 5.520 1.00 51.34 O ATOM 0 H SER A 13 6.486 -4.602 7.072 1.00 54.44 H new ATOM 0 HA SER A 13 5.558 -6.369 5.118 1.00 65.32 H new ATOM 0 HB2 SER A 13 4.343 -5.415 7.157 1.00 75.34 H new ATOM 0 HB3 SER A 13 4.100 -3.942 6.240 1.00 75.34 H new ATOM 0 HG SER A 13 2.306 -5.400 6.049 1.00 51.34 H new ATOM 181 N ASP A 14 6.196 -3.394 4.024 1.00 53.14 N ATOM 182 CA ASP A 14 6.261 -2.554 2.834 1.00 44.54 C ATOM 183 C ASP A 14 7.119 -3.206 1.754 1.00 23.31 C ATOM 184 O ASP A 14 6.798 -3.141 0.567 1.00 3.01 O ATOM 185 CB ASP A 14 6.825 -1.176 3.186 1.00 14.04 C ATOM 186 CG ASP A 14 6.153 -0.060 2.411 1.00 14.12 C ATOM 187 OD1 ASP A 14 6.348 0.009 1.179 1.00 21.34 O ATOM 188 OD2 ASP A 14 5.431 0.745 3.036 1.00 75.40 O ATOM 0 H ASP A 14 6.725 -3.039 4.820 1.00 53.14 H new ATOM 0 HA ASP A 14 5.249 -2.437 2.448 1.00 44.54 H new ATOM 0 HB2 ASP A 14 6.701 -0.998 4.254 1.00 14.04 H new ATOM 0 HB3 ASP A 14 7.896 -1.162 2.982 1.00 14.04 H new ATOM 193 N CYS A 15 8.212 -3.835 2.174 1.00 43.32 N ATOM 194 CA CYS A 15 9.118 -4.498 1.244 1.00 21.30 C ATOM 195 C CYS A 15 8.459 -5.728 0.627 1.00 73.25 C ATOM 196 O CYS A 15 8.131 -6.688 1.325 1.00 3.35 O ATOM 197 CB CYS A 15 10.409 -4.903 1.958 1.00 3.31 C ATOM 198 SG CYS A 15 11.372 -3.498 2.605 1.00 65.22 S ATOM 0 H CYS A 15 8.492 -3.899 3.153 1.00 43.32 H new ATOM 0 HA CYS A 15 9.357 -3.795 0.446 1.00 21.30 H new ATOM 0 HB2 CYS A 15 10.161 -5.571 2.783 1.00 3.31 H new ATOM 0 HB3 CYS A 15 11.032 -5.469 1.266 1.00 3.31 H new ATOM 203 N CYS A 16 8.267 -5.693 -0.688 1.00 0.31 N ATOM 204 CA CYS A 16 7.647 -6.803 -1.401 1.00 40.20 C ATOM 205 C CYS A 16 8.599 -7.377 -2.447 1.00 55.51 C ATOM 206 O CYS A 16 8.339 -8.431 -3.027 1.00 21.21 O ATOM 207 CB CYS A 16 6.350 -6.345 -2.072 1.00 4.03 C ATOM 208 SG CYS A 16 5.155 -5.577 -0.932 1.00 11.41 S ATOM 0 H CYS A 16 8.532 -4.907 -1.281 1.00 0.31 H new ATOM 0 HA CYS A 16 7.417 -7.584 -0.677 1.00 40.20 H new ATOM 0 HB2 CYS A 16 6.593 -5.633 -2.861 1.00 4.03 H new ATOM 0 HB3 CYS A 16 5.879 -7.203 -2.552 1.00 4.03 H new ATOM 213 N LYS A 17 9.702 -6.675 -2.683 1.00 52.23 N ATOM 214 CA LYS A 17 10.694 -7.113 -3.658 1.00 20.24 C ATOM 215 C LYS A 17 11.804 -7.912 -2.982 1.00 71.31 C ATOM 216 O LYS A 17 12.976 -7.792 -3.341 1.00 12.13 O ATOM 217 CB LYS A 17 11.291 -5.907 -4.387 1.00 33.15 C ATOM 218 CG LYS A 17 11.548 -6.155 -5.863 1.00 2.12 C ATOM 219 CD LYS A 17 10.361 -5.737 -6.714 1.00 11.12 C ATOM 220 CE LYS A 17 10.738 -5.632 -8.184 1.00 1.34 C ATOM 221 NZ LYS A 17 11.269 -4.283 -8.525 1.00 12.22 N ATOM 0 H LYS A 17 9.932 -5.800 -2.212 1.00 52.23 H new ATOM 0 HA LYS A 17 10.195 -7.757 -4.382 1.00 20.24 H new ATOM 0 HB2 LYS A 17 10.615 -5.058 -4.282 1.00 33.15 H new ATOM 0 HB3 LYS A 17 12.228 -5.629 -3.905 1.00 33.15 H new ATOM 0 HG2 LYS A 17 12.434 -5.603 -6.177 1.00 2.12 H new ATOM 0 HG3 LYS A 17 11.758 -7.212 -6.024 1.00 2.12 H new ATOM 0 HD2 LYS A 17 9.554 -6.460 -6.595 1.00 11.12 H new ATOM 0 HD3 LYS A 17 9.982 -4.776 -6.365 1.00 11.12 H new ATOM 0 HE2 LYS A 17 11.487 -6.388 -8.422 1.00 1.34 H new ATOM 0 HE3 LYS A 17 9.864 -5.844 -8.799 1.00 1.34 H new ATOM 0 HZ1 LYS A 17 11.514 -4.252 -9.535 1.00 12.22 H new ATOM 0 HZ2 LYS A 17 10.546 -3.564 -8.322 1.00 12.22 H new ATOM 0 HZ3 LYS A 17 12.118 -4.090 -7.956 1.00 12.22 H new ATOM 235 N HIS A 18 11.427 -8.729 -2.004 1.00 21.44 N ATOM 236 CA HIS A 18 12.391 -9.550 -1.279 1.00 61.34 C ATOM 237 C HIS A 18 13.371 -8.678 -0.501 1.00 0.14 C ATOM 238 O HIS A 18 14.519 -9.064 -0.275 1.00 34.31 O ATOM 239 CB HIS A 18 13.154 -10.454 -2.249 1.00 12.41 C ATOM 240 CG HIS A 18 12.270 -11.158 -3.232 1.00 44.12 C ATOM 241 ND1 HIS A 18 11.860 -12.465 -3.074 1.00 11.32 N ATOM 242 CD2 HIS A 18 11.717 -10.729 -4.391 1.00 21.12 C ATOM 243 CE1 HIS A 18 11.094 -12.810 -4.093 1.00 51.12 C ATOM 244 NE2 HIS A 18 10.991 -11.774 -4.907 1.00 20.34 N ATOM 0 H HIS A 18 10.461 -8.840 -1.695 1.00 21.44 H new ATOM 0 HA HIS A 18 11.842 -10.170 -0.570 1.00 61.34 H new ATOM 0 HB2 HIS A 18 13.884 -9.855 -2.793 1.00 12.41 H new ATOM 0 HB3 HIS A 18 13.712 -11.196 -1.678 1.00 12.41 H new ATOM 0 HD2 HIS A 18 11.827 -9.748 -4.828 1.00 21.12 H new ATOM 0 HE1 HIS A 18 10.631 -13.775 -4.237 1.00 51.12 H new ATOM 0 HE2 HIS A 18 10.459 -11.754 -5.777 1.00 20.34 H new ATOM 252 N LEU A 19 12.912 -7.500 -0.093 1.00 52.10 N ATOM 253 CA LEU A 19 13.748 -6.572 0.660 1.00 0.32 C ATOM 254 C LEU A 19 13.358 -6.561 2.135 1.00 53.33 C ATOM 255 O LEU A 19 12.286 -7.038 2.507 1.00 71.30 O ATOM 256 CB LEU A 19 13.630 -5.162 0.079 1.00 1.42 C ATOM 257 CG LEU A 19 14.010 -5.009 -1.394 1.00 52.22 C ATOM 258 CD1 LEU A 19 13.089 -4.014 -2.082 1.00 55.43 C ATOM 259 CD2 LEU A 19 15.462 -4.575 -1.528 1.00 62.14 C ATOM 0 H LEU A 19 11.965 -7.165 -0.271 1.00 52.10 H new ATOM 0 HA LEU A 19 14.782 -6.906 0.579 1.00 0.32 H new ATOM 0 HB2 LEU A 19 12.602 -4.824 0.205 1.00 1.42 H new ATOM 0 HB3 LEU A 19 14.260 -4.494 0.667 1.00 1.42 H new ATOM 0 HG LEU A 19 13.895 -5.977 -1.882 1.00 52.22 H new ATOM 0 HD11 LEU A 19 13.375 -3.918 -3.130 1.00 55.43 H new ATOM 0 HD12 LEU A 19 12.060 -4.366 -2.017 1.00 55.43 H new ATOM 0 HD13 LEU A 19 13.172 -3.043 -1.593 1.00 55.43 H new ATOM 0 HD21 LEU A 19 15.715 -4.471 -2.583 1.00 62.14 H new ATOM 0 HD22 LEU A 19 15.604 -3.618 -1.025 1.00 62.14 H new ATOM 0 HD23 LEU A 19 16.109 -5.324 -1.072 1.00 62.14 H new ATOM 271 N SER A 20 14.234 -6.011 2.969 1.00 13.44 N ATOM 272 CA SER A 20 13.981 -5.939 4.404 1.00 45.52 C ATOM 273 C SER A 20 14.033 -4.494 4.893 1.00 62.24 C ATOM 274 O SER A 20 15.065 -3.830 4.795 1.00 4.11 O ATOM 275 CB SER A 20 15.004 -6.784 5.166 1.00 51.30 C ATOM 276 OG SER A 20 14.688 -8.163 5.085 1.00 15.41 O ATOM 0 H SER A 20 15.125 -5.609 2.677 1.00 13.44 H new ATOM 0 HA SER A 20 12.982 -6.332 4.592 1.00 45.52 H new ATOM 0 HB2 SER A 20 16.000 -6.611 4.757 1.00 51.30 H new ATOM 0 HB3 SER A 20 15.030 -6.474 6.211 1.00 51.30 H new ATOM 0 HG SER A 20 14.902 -8.598 5.937 1.00 15.41 H new ATOM 282 N CYS A 21 12.912 -4.014 5.419 1.00 54.11 N ATOM 283 CA CYS A 21 12.826 -2.649 5.923 1.00 3.41 C ATOM 284 C CYS A 21 13.454 -2.541 7.310 1.00 14.20 C ATOM 285 O CYS A 21 12.929 -3.082 8.283 1.00 22.25 O ATOM 286 CB CYS A 21 11.367 -2.192 5.974 1.00 10.15 C ATOM 287 SG CYS A 21 11.135 -0.410 5.676 1.00 13.24 S ATOM 0 H CYS A 21 12.049 -4.551 5.507 1.00 54.11 H new ATOM 0 HA CYS A 21 13.378 -2.001 5.242 1.00 3.41 H new ATOM 0 HB2 CYS A 21 10.796 -2.751 5.232 1.00 10.15 H new ATOM 0 HB3 CYS A 21 10.953 -2.443 6.950 1.00 10.15 H new ATOM 292 N ARG A 22 14.579 -1.838 7.391 1.00 34.15 N ATOM 293 CA ARG A 22 15.278 -1.660 8.658 1.00 1.22 C ATOM 294 C ARG A 22 14.722 -0.462 9.422 1.00 1.42 C ATOM 295 O ARG A 22 14.472 0.595 8.843 1.00 75.04 O ATOM 296 CB ARG A 22 16.777 -1.473 8.416 1.00 51.34 C ATOM 297 CG ARG A 22 17.469 -2.720 7.890 1.00 1.33 C ATOM 298 CD ARG A 22 18.983 -2.580 7.942 1.00 75.33 C ATOM 299 NE ARG A 22 19.511 -2.836 9.279 1.00 34.10 N ATOM 300 CZ ARG A 22 20.705 -2.423 9.689 1.00 32.20 C ATOM 301 NH1 ARG A 22 21.490 -1.738 8.870 1.00 43.04 N ATOM 302 NH2 ARG A 22 21.115 -2.695 10.921 1.00 22.12 N ATOM 0 H ARG A 22 15.026 -1.383 6.595 1.00 34.15 H new ATOM 0 HA ARG A 22 15.123 -2.556 9.259 1.00 1.22 H new ATOM 0 HB2 ARG A 22 16.923 -0.660 7.705 1.00 51.34 H new ATOM 0 HB3 ARG A 22 17.252 -1.170 9.349 1.00 51.34 H new ATOM 0 HG2 ARG A 22 17.162 -3.584 8.479 1.00 1.33 H new ATOM 0 HG3 ARG A 22 17.155 -2.906 6.863 1.00 1.33 H new ATOM 0 HD2 ARG A 22 19.436 -3.275 7.234 1.00 75.33 H new ATOM 0 HD3 ARG A 22 19.265 -1.575 7.627 1.00 75.33 H new ATOM 0 HE ARG A 22 18.931 -3.361 9.934 1.00 34.10 H new ATOM 0 HH11 ARG A 22 21.178 -1.527 7.922 1.00 43.04 H new ATOM 0 HH12 ARG A 22 22.406 -1.422 9.187 1.00 43.04 H new ATOM 0 HH21 ARG A 22 20.513 -3.222 11.554 1.00 22.12 H new ATOM 0 HH22 ARG A 22 22.032 -2.378 11.235 1.00 22.12 H new ATOM 316 N SER A 23 14.531 -0.635 10.726 1.00 4.42 N ATOM 317 CA SER A 23 14.001 0.431 11.569 1.00 20.41 C ATOM 318 C SER A 23 15.072 1.477 11.861 1.00 64.03 C ATOM 319 O SER A 23 14.797 2.509 12.473 1.00 24.01 O ATOM 320 CB SER A 23 13.466 -0.147 12.881 1.00 54.22 C ATOM 321 OG SER A 23 13.345 0.861 13.870 1.00 24.41 O ATOM 0 H SER A 23 14.735 -1.503 11.222 1.00 4.42 H new ATOM 0 HA SER A 23 13.184 0.913 11.032 1.00 20.41 H new ATOM 0 HB2 SER A 23 12.495 -0.610 12.709 1.00 54.22 H new ATOM 0 HB3 SER A 23 14.135 -0.931 13.236 1.00 54.22 H new ATOM 0 HG SER A 23 13.482 1.740 13.459 1.00 24.41 H new ATOM 327 N ASP A 24 16.294 1.202 11.418 1.00 43.53 N ATOM 328 CA ASP A 24 17.408 2.119 11.629 1.00 2.54 C ATOM 329 C ASP A 24 17.335 3.296 10.662 1.00 55.53 C ATOM 330 O ASP A 24 17.264 4.452 11.079 1.00 11.33 O ATOM 331 CB ASP A 24 18.740 1.386 11.460 1.00 53.25 C ATOM 332 CG ASP A 24 18.740 0.025 12.126 1.00 31.34 C ATOM 333 OD1 ASP A 24 18.174 -0.922 11.542 1.00 74.04 O ATOM 334 OD2 ASP A 24 19.306 -0.094 13.234 1.00 53.03 O ATOM 0 H ASP A 24 16.538 0.352 10.911 1.00 43.53 H new ATOM 0 HA ASP A 24 17.341 2.504 12.647 1.00 2.54 H new ATOM 0 HB2 ASP A 24 18.954 1.267 10.398 1.00 53.25 H new ATOM 0 HB3 ASP A 24 19.541 1.993 11.881 1.00 53.25 H new ATOM 339 N TRP A 25 17.353 2.994 9.369 1.00 54.33 N ATOM 340 CA TRP A 25 17.289 4.028 8.341 1.00 31.15 C ATOM 341 C TRP A 25 15.879 4.143 7.772 1.00 44.03 C ATOM 342 O TRP A 25 15.560 5.100 7.066 1.00 64.13 O ATOM 343 CB TRP A 25 18.283 3.723 7.219 1.00 34.54 C ATOM 344 CG TRP A 25 19.632 4.337 7.438 1.00 41.04 C ATOM 345 CD1 TRP A 25 20.490 4.085 8.470 1.00 41.31 C ATOM 346 CD2 TRP A 25 20.277 5.307 6.605 1.00 72.12 C ATOM 347 NE1 TRP A 25 21.629 4.840 8.329 1.00 44.31 N ATOM 348 CE2 TRP A 25 21.524 5.597 7.192 1.00 13.43 C ATOM 349 CE3 TRP A 25 19.923 5.956 5.419 1.00 4.41 C ATOM 350 CZ2 TRP A 25 22.415 6.510 6.634 1.00 71.33 C ATOM 351 CZ3 TRP A 25 20.809 6.862 4.866 1.00 32.21 C ATOM 352 CH2 TRP A 25 22.043 7.131 5.473 1.00 51.23 C ATOM 0 H TRP A 25 17.411 2.042 9.007 1.00 54.33 H new ATOM 0 HA TRP A 25 17.553 4.980 8.801 1.00 31.15 H new ATOM 0 HB2 TRP A 25 18.394 2.643 7.126 1.00 34.54 H new ATOM 0 HB3 TRP A 25 17.876 4.084 6.275 1.00 34.54 H new ATOM 0 HD1 TRP A 25 20.301 3.394 9.278 1.00 41.31 H new ATOM 0 HE1 TRP A 25 22.424 4.837 8.968 1.00 44.31 H new ATOM 0 HE3 TRP A 25 18.975 5.754 4.943 1.00 4.41 H new ATOM 0 HZ2 TRP A 25 23.366 6.720 7.101 1.00 71.33 H new ATOM 0 HZ3 TRP A 25 20.546 7.371 3.951 1.00 32.21 H new ATOM 0 HH2 TRP A 25 22.714 7.843 5.015 1.00 51.23 H new ATOM 363 N LYS A 26 15.038 3.163 8.083 1.00 63.55 N ATOM 364 CA LYS A 26 13.661 3.154 7.603 1.00 44.21 C ATOM 365 C LYS A 26 13.616 3.044 6.082 1.00 13.02 C ATOM 366 O LYS A 26 12.950 3.835 5.413 1.00 61.53 O ATOM 367 CB LYS A 26 12.934 4.423 8.055 1.00 24.41 C ATOM 368 CG LYS A 26 13.153 4.759 9.520 1.00 53.30 C ATOM 369 CD LYS A 26 12.120 5.754 10.024 1.00 71.44 C ATOM 370 CE LYS A 26 12.631 6.524 11.232 1.00 55.05 C ATOM 371 NZ LYS A 26 13.508 7.660 10.835 1.00 63.44 N ATOM 0 H LYS A 26 15.286 2.364 8.666 1.00 63.55 H new ATOM 0 HA LYS A 26 13.160 2.284 8.028 1.00 44.21 H new ATOM 0 HB2 LYS A 26 13.270 5.261 7.444 1.00 24.41 H new ATOM 0 HB3 LYS A 26 11.866 4.304 7.874 1.00 24.41 H new ATOM 0 HG2 LYS A 26 13.102 3.847 10.115 1.00 53.30 H new ATOM 0 HG3 LYS A 26 14.153 5.172 9.654 1.00 53.30 H new ATOM 0 HD2 LYS A 26 11.867 6.452 9.226 1.00 71.44 H new ATOM 0 HD3 LYS A 26 11.204 5.226 10.289 1.00 71.44 H new ATOM 0 HE2 LYS A 26 11.785 6.902 11.806 1.00 55.05 H new ATOM 0 HE3 LYS A 26 13.184 5.849 11.885 1.00 55.05 H new ATOM 0 HZ1 LYS A 26 13.836 8.160 11.686 1.00 63.44 H new ATOM 0 HZ2 LYS A 26 14.329 7.298 10.309 1.00 63.44 H new ATOM 0 HZ3 LYS A 26 12.973 8.317 10.232 1.00 63.44 H new ATOM 385 N TYR A 27 14.325 2.059 5.543 1.00 24.05 N ATOM 386 CA TYR A 27 14.366 1.846 4.102 1.00 43.44 C ATOM 387 C TYR A 27 14.628 0.379 3.774 1.00 15.34 C ATOM 388 O TYR A 27 15.396 -0.295 4.461 1.00 70.03 O ATOM 389 CB TYR A 27 15.447 2.722 3.466 1.00 2.51 C ATOM 390 CG TYR A 27 16.841 2.151 3.592 1.00 4.24 C ATOM 391 CD1 TYR A 27 17.361 1.805 4.834 1.00 65.14 C ATOM 392 CD2 TYR A 27 17.639 1.958 2.471 1.00 11.52 C ATOM 393 CE1 TYR A 27 18.635 1.283 4.954 1.00 0.20 C ATOM 394 CE2 TYR A 27 18.913 1.436 2.582 1.00 12.00 C ATOM 395 CZ TYR A 27 19.407 1.100 3.825 1.00 15.24 C ATOM 396 OH TYR A 27 20.676 0.581 3.940 1.00 34.22 O ATOM 0 H TYR A 27 14.880 1.395 6.083 1.00 24.05 H new ATOM 0 HA TYR A 27 13.395 2.123 3.693 1.00 43.44 H new ATOM 0 HB2 TYR A 27 15.215 2.862 2.410 1.00 2.51 H new ATOM 0 HB3 TYR A 27 15.424 3.708 3.931 1.00 2.51 H new ATOM 0 HD1 TYR A 27 16.759 1.946 5.720 1.00 65.14 H new ATOM 0 HD2 TYR A 27 17.256 2.221 1.496 1.00 11.52 H new ATOM 0 HE1 TYR A 27 19.024 1.020 5.926 1.00 0.20 H new ATOM 0 HE2 TYR A 27 19.519 1.292 1.700 1.00 12.00 H new ATOM 0 HH TYR A 27 21.084 0.515 3.052 1.00 34.22 H new ATOM 406 N CYS A 28 13.983 -0.109 2.720 1.00 13.20 N ATOM 407 CA CYS A 28 14.143 -1.495 2.299 1.00 25.31 C ATOM 408 C CYS A 28 15.619 -1.841 2.117 1.00 14.04 C ATOM 409 O CYS A 28 16.438 -0.972 1.821 1.00 63.30 O ATOM 410 CB CYS A 28 13.385 -1.745 0.994 1.00 22.20 C ATOM 411 SG CYS A 28 11.620 -2.131 1.222 1.00 15.01 S ATOM 0 H CYS A 28 13.344 0.436 2.141 1.00 13.20 H new ATOM 0 HA CYS A 28 13.731 -2.135 3.079 1.00 25.31 H new ATOM 0 HB2 CYS A 28 13.474 -0.863 0.360 1.00 22.20 H new ATOM 0 HB3 CYS A 28 13.860 -2.569 0.462 1.00 22.20 H new ATOM 416 N ALA A 29 15.948 -3.116 2.297 1.00 4.21 N ATOM 417 CA ALA A 29 17.323 -3.577 2.151 1.00 63.21 C ATOM 418 C ALA A 29 17.386 -4.868 1.342 1.00 31.52 C ATOM 419 O ALA A 29 16.531 -5.742 1.484 1.00 74.43 O ATOM 420 CB ALA A 29 17.961 -3.777 3.518 1.00 43.43 C ATOM 0 H ALA A 29 15.281 -3.848 2.544 1.00 4.21 H new ATOM 0 HA ALA A 29 17.881 -2.812 1.610 1.00 63.21 H new ATOM 0 HB1 ALA A 29 18.988 -4.121 3.393 1.00 43.43 H new ATOM 0 HB2 ALA A 29 17.959 -2.833 4.062 1.00 43.43 H new ATOM 0 HB3 ALA A 29 17.394 -4.520 4.079 1.00 43.43 H new ATOM 426 N TRP A 30 18.402 -4.981 0.495 1.00 63.41 N ATOM 427 CA TRP A 30 18.575 -6.167 -0.337 1.00 43.32 C ATOM 428 C TRP A 30 19.093 -7.340 0.487 1.00 4.24 C ATOM 429 O TRP A 30 19.547 -7.163 1.618 1.00 34.24 O ATOM 430 CB TRP A 30 19.539 -5.871 -1.488 1.00 32.12 C ATOM 431 CG TRP A 30 18.845 -5.499 -2.763 1.00 72.41 C ATOM 432 CD1 TRP A 30 19.107 -4.417 -3.554 1.00 20.04 C ATOM 433 CD2 TRP A 30 17.773 -6.209 -3.394 1.00 11.14 C ATOM 434 NE1 TRP A 30 18.263 -4.411 -4.638 1.00 14.15 N ATOM 435 CE2 TRP A 30 17.435 -5.500 -4.563 1.00 62.01 C ATOM 436 CE3 TRP A 30 17.067 -7.375 -3.085 1.00 50.14 C ATOM 437 CZ2 TRP A 30 16.422 -5.920 -5.421 1.00 43.23 C ATOM 438 CZ3 TRP A 30 16.062 -7.790 -3.938 1.00 12.00 C ATOM 439 CH2 TRP A 30 15.747 -7.065 -5.095 1.00 5.41 C ATOM 0 H TRP A 30 19.119 -4.267 0.366 1.00 63.41 H new ATOM 0 HA TRP A 30 17.602 -6.438 -0.747 1.00 43.32 H new ATOM 0 HB2 TRP A 30 20.205 -5.059 -1.195 1.00 32.12 H new ATOM 0 HB3 TRP A 30 20.163 -6.747 -1.665 1.00 32.12 H new ATOM 0 HD1 TRP A 30 19.866 -3.675 -3.356 1.00 20.04 H new ATOM 0 HE1 TRP A 30 18.254 -3.710 -5.379 1.00 14.15 H new ATOM 0 HE3 TRP A 30 17.303 -7.941 -2.196 1.00 50.14 H new ATOM 0 HZ2 TRP A 30 16.178 -5.362 -6.313 1.00 43.23 H new ATOM 0 HZ3 TRP A 30 15.509 -8.689 -3.709 1.00 12.00 H new ATOM 0 HH2 TRP A 30 14.957 -7.416 -5.742 1.00 5.41 H new ATOM 450 N ASP A 31 19.024 -8.536 -0.085 1.00 72.43 N ATOM 451 CA ASP A 31 19.488 -9.739 0.597 1.00 14.22 C ATOM 452 C ASP A 31 18.826 -9.877 1.965 1.00 3.50 C ATOM 453 O ASP A 31 19.443 -10.348 2.919 1.00 20.33 O ATOM 454 CB ASP A 31 21.009 -9.708 0.753 1.00 33.01 C ATOM 455 CG ASP A 31 21.713 -9.296 -0.524 1.00 44.43 C ATOM 456 OD1 ASP A 31 21.507 -9.965 -1.558 1.00 24.22 O ATOM 457 OD2 ASP A 31 22.472 -8.304 -0.490 1.00 54.54 O ATOM 0 H ASP A 31 18.651 -8.699 -1.020 1.00 72.43 H new ATOM 0 HA ASP A 31 19.211 -10.601 -0.010 1.00 14.22 H new ATOM 0 HB2 ASP A 31 21.275 -9.015 1.551 1.00 33.01 H new ATOM 0 HB3 ASP A 31 21.360 -10.694 1.056 1.00 33.01 H new ATOM 462 N GLY A 32 17.567 -9.460 2.053 1.00 54.14 N ATOM 463 CA GLY A 32 16.843 -9.544 3.308 1.00 41.02 C ATOM 464 C GLY A 32 17.505 -8.746 4.413 1.00 1.33 C ATOM 465 O GLY A 32 18.149 -7.728 4.155 1.00 14.24 O ATOM 0 H GLY A 32 17.035 -9.065 1.277 1.00 54.14 H new ATOM 0 HA2 GLY A 32 15.825 -9.182 3.162 1.00 41.02 H new ATOM 0 HA3 GLY A 32 16.769 -10.588 3.612 1.00 41.02 H new ATOM 469 N THR A 33 17.347 -9.206 5.650 1.00 34.33 N ATOM 470 CA THR A 33 17.931 -8.527 6.800 1.00 42.04 C ATOM 471 C THR A 33 19.404 -8.886 6.959 1.00 2.54 C ATOM 472 O THR A 33 19.828 -9.985 6.603 1.00 61.13 O ATOM 473 CB THR A 33 17.185 -8.879 8.100 1.00 33.40 C ATOM 474 OG1 THR A 33 15.782 -9.004 7.841 1.00 31.13 O ATOM 475 CG2 THR A 33 17.417 -7.816 9.163 1.00 40.24 C ATOM 0 H THR A 33 16.819 -10.047 5.881 1.00 34.33 H new ATOM 0 HA THR A 33 17.838 -7.457 6.616 1.00 42.04 H new ATOM 0 HB THR A 33 17.572 -9.829 8.469 1.00 33.40 H new ATOM 0 HG1 THR A 33 15.315 -9.229 8.672 1.00 31.13 H new ATOM 0 HG21 THR A 33 16.880 -8.087 10.072 1.00 40.24 H new ATOM 0 HG22 THR A 33 18.483 -7.744 9.379 1.00 40.24 H new ATOM 0 HG23 THR A 33 17.055 -6.854 8.801 1.00 40.24 H new ATOM 483 N PHE A 34 20.181 -7.951 7.498 1.00 33.44 N ATOM 484 CA PHE A 34 21.608 -8.169 7.705 1.00 34.34 C ATOM 485 C PHE A 34 21.926 -8.311 9.191 1.00 43.41 C ATOM 486 O PHE A 34 21.654 -7.409 9.984 1.00 73.33 O ATOM 487 CB PHE A 34 22.414 -7.015 7.107 1.00 54.41 C ATOM 488 CG PHE A 34 22.415 -7.000 5.605 1.00 41.10 C ATOM 489 CD1 PHE A 34 22.903 -8.081 4.889 1.00 41.12 C ATOM 490 CD2 PHE A 34 21.929 -5.905 4.909 1.00 0.43 C ATOM 491 CE1 PHE A 34 22.906 -8.071 3.507 1.00 53.24 C ATOM 492 CE2 PHE A 34 21.929 -5.889 3.527 1.00 14.03 C ATOM 493 CZ PHE A 34 22.419 -6.973 2.825 1.00 13.21 C ATOM 0 H PHE A 34 19.846 -7.036 7.799 1.00 33.44 H new ATOM 0 HA PHE A 34 21.886 -9.095 7.202 1.00 34.34 H new ATOM 0 HB2 PHE A 34 22.008 -6.071 7.472 1.00 54.41 H new ATOM 0 HB3 PHE A 34 23.442 -7.078 7.463 1.00 54.41 H new ATOM 0 HD1 PHE A 34 23.286 -8.942 5.417 1.00 41.12 H new ATOM 0 HD2 PHE A 34 21.546 -5.054 5.453 1.00 0.43 H new ATOM 0 HE1 PHE A 34 23.289 -8.921 2.961 1.00 53.24 H new ATOM 0 HE2 PHE A 34 21.546 -5.030 2.996 1.00 14.03 H new ATOM 0 HZ PHE A 34 22.421 -6.962 1.745 1.00 13.21 H new ATOM 503 N SER A 35 22.505 -9.449 9.560 1.00 11.23 N ATOM 504 CA SER A 35 22.857 -9.711 10.951 1.00 62.22 C ATOM 505 C SER A 35 24.280 -10.252 11.058 1.00 73.10 C ATOM 506 O SER A 35 25.184 -9.561 11.524 1.00 14.43 O ATOM 507 CB SER A 35 21.873 -10.706 11.569 1.00 22.12 C ATOM 508 OG SER A 35 22.141 -10.899 12.947 1.00 4.13 O ATOM 0 H SER A 35 22.740 -10.204 8.916 1.00 11.23 H new ATOM 0 HA SER A 35 22.802 -8.770 11.498 1.00 62.22 H new ATOM 0 HB2 SER A 35 20.854 -10.341 11.441 1.00 22.12 H new ATOM 0 HB3 SER A 35 21.938 -11.660 11.045 1.00 22.12 H new ATOM 0 HG SER A 35 21.498 -11.538 13.319 1.00 4.13 H new TER 514 SER A 35