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 10 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLU N :NH3+ -153:sc= -0.31 (180deg=-1.23) USER MOD Single : A 4 TYR OH : 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= -0.0273 X(o=-0.027,f=-0.052) USER MOD Single : A 20 SER OG : rot 140:sc= -1.35 USER MOD Single : A 23 SER OG : rot -24:sc= 0.289 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 33 THR OG1 : rot 180:sc= 0.0348 USER MOD Single : A 35 SER OG : rot 14:sc= 0.656 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.564 0.549 -0.785 1.00 63.23 N ATOM 2 CA GLU A 1 2.253 0.154 -2.008 1.00 44.43 C ATOM 3 C GLU A 1 3.692 -0.262 -1.712 1.00 55.35 C ATOM 4 O GLU A 1 4.376 0.362 -0.901 1.00 10.21 O ATOM 5 CB GLU A 1 2.241 1.302 -3.020 1.00 51.20 C ATOM 6 CG GLU A 1 0.887 1.524 -3.672 1.00 54.02 C ATOM 7 CD GLU A 1 -0.092 2.234 -2.757 1.00 52.23 C ATOM 8 OE1 GLU A 1 0.226 3.352 -2.300 1.00 70.31 O ATOM 9 OE2 GLU A 1 -1.177 1.672 -2.499 1.00 21.30 O ATOM 0 H1 GLU A 1 0.542 0.387 -0.894 1.00 63.23 H new ATOM 0 H2 GLU A 1 1.921 -0.016 0.012 1.00 63.23 H new ATOM 0 H3 GLU A 1 1.737 1.558 -0.599 1.00 63.23 H new ATOM 0 HA GLU A 1 1.725 -0.701 -2.432 1.00 44.43 H new ATOM 0 HB2 GLU A 1 2.549 2.220 -2.519 1.00 51.20 H new ATOM 0 HB3 GLU A 1 2.980 1.099 -3.796 1.00 51.20 H new ATOM 0 HG2 GLU A 1 1.018 2.109 -4.582 1.00 54.02 H new ATOM 0 HG3 GLU A 1 0.469 0.562 -3.969 1.00 54.02 H new ATOM 16 N CYS A 2 4.143 -1.321 -2.376 1.00 42.51 N ATOM 17 CA CYS A 2 5.499 -1.822 -2.185 1.00 74.31 C ATOM 18 C CYS A 2 6.517 -0.907 -2.858 1.00 4.33 C ATOM 19 O CYS A 2 6.230 -0.289 -3.883 1.00 3.30 O ATOM 20 CB CYS A 2 5.623 -3.241 -2.745 1.00 45.41 C ATOM 21 SG CYS A 2 4.309 -4.375 -2.196 1.00 34.45 S ATOM 0 H CYS A 2 3.589 -1.849 -3.051 1.00 42.51 H new ATOM 0 HA CYS A 2 5.706 -1.841 -1.115 1.00 74.31 H new ATOM 0 HB2 CYS A 2 5.614 -3.192 -3.834 1.00 45.41 H new ATOM 0 HB3 CYS A 2 6.589 -3.652 -2.452 1.00 45.41 H new ATOM 26 N ARG A 3 7.708 -0.825 -2.273 1.00 21.20 N ATOM 27 CA ARG A 3 8.769 0.015 -2.815 1.00 3.15 C ATOM 28 C ARG A 3 10.084 -0.755 -2.896 1.00 42.21 C ATOM 29 O ARG A 3 10.183 -1.886 -2.421 1.00 24.23 O ATOM 30 CB ARG A 3 8.950 1.265 -1.951 1.00 24.32 C ATOM 31 CG ARG A 3 7.640 1.916 -1.539 1.00 60.32 C ATOM 32 CD ARG A 3 7.628 3.400 -1.867 1.00 44.55 C ATOM 33 NE ARG A 3 6.384 4.043 -1.454 1.00 33.31 N ATOM 34 CZ ARG A 3 6.001 5.243 -1.875 1.00 11.11 C ATOM 35 NH1 ARG A 3 6.762 5.928 -2.717 1.00 62.33 N ATOM 36 NH2 ARG A 3 4.854 5.761 -1.453 1.00 61.35 N ATOM 0 H ARG A 3 7.962 -1.330 -1.424 1.00 21.20 H new ATOM 0 HA ARG A 3 8.481 0.316 -3.822 1.00 3.15 H new ATOM 0 HB2 ARG A 3 9.511 0.999 -1.055 1.00 24.32 H new ATOM 0 HB3 ARG A 3 9.550 1.991 -2.499 1.00 24.32 H new ATOM 0 HG2 ARG A 3 6.812 1.423 -2.048 1.00 60.32 H new ATOM 0 HG3 ARG A 3 7.484 1.778 -0.469 1.00 60.32 H new ATOM 0 HD2 ARG A 3 8.469 3.887 -1.373 1.00 44.55 H new ATOM 0 HD3 ARG A 3 7.767 3.535 -2.940 1.00 44.55 H new ATOM 0 HE ARG A 3 5.775 3.543 -0.806 1.00 33.31 H new ATOM 0 HH11 ARG A 3 7.644 5.534 -3.043 1.00 62.33 H new ATOM 0 HH12 ARG A 3 6.465 6.849 -3.039 1.00 62.33 H new ATOM 0 HH21 ARG A 3 4.266 5.237 -0.805 1.00 61.35 H new ATOM 0 HH22 ARG A 3 4.561 6.683 -1.777 1.00 61.35 H new ATOM 50 N TYR A 4 11.090 -0.134 -3.502 1.00 23.21 N ATOM 51 CA TYR A 4 12.398 -0.762 -3.649 1.00 2.24 C ATOM 52 C TYR A 4 13.325 -0.363 -2.504 1.00 62.14 C ATOM 53 O TYR A 4 12.914 0.320 -1.566 1.00 2.53 O ATOM 54 CB TYR A 4 13.026 -0.373 -4.988 1.00 5.11 C ATOM 55 CG TYR A 4 12.677 1.028 -5.437 1.00 1.15 C ATOM 56 CD1 TYR A 4 13.360 2.130 -4.935 1.00 34.32 C ATOM 57 CD2 TYR A 4 11.664 1.251 -6.361 1.00 62.41 C ATOM 58 CE1 TYR A 4 13.043 3.412 -5.341 1.00 65.31 C ATOM 59 CE2 TYR A 4 11.342 2.529 -6.774 1.00 64.12 C ATOM 60 CZ TYR A 4 12.035 3.606 -6.261 1.00 54.03 C ATOM 61 OH TYR A 4 11.716 4.881 -6.669 1.00 50.13 O ATOM 0 H TYR A 4 11.025 0.803 -3.899 1.00 23.21 H new ATOM 0 HA TYR A 4 12.260 -1.843 -3.621 1.00 2.24 H new ATOM 0 HB2 TYR A 4 14.110 -0.461 -4.911 1.00 5.11 H new ATOM 0 HB3 TYR A 4 12.702 -1.081 -5.751 1.00 5.11 H new ATOM 0 HD1 TYR A 4 14.152 1.981 -4.216 1.00 34.32 H new ATOM 0 HD2 TYR A 4 11.119 0.410 -6.764 1.00 62.41 H new ATOM 0 HE1 TYR A 4 13.582 4.258 -4.940 1.00 65.31 H new ATOM 0 HE2 TYR A 4 10.552 2.684 -7.494 1.00 64.12 H new ATOM 0 HH TYR A 4 10.985 4.843 -7.320 1.00 50.13 H new ATOM 71 N LEU A 5 14.579 -0.795 -2.590 1.00 13.43 N ATOM 72 CA LEU A 5 15.567 -0.483 -1.563 1.00 33.14 C ATOM 73 C LEU A 5 15.601 1.015 -1.276 1.00 73.32 C ATOM 74 O LEU A 5 15.561 1.437 -0.121 1.00 1.55 O ATOM 75 CB LEU A 5 16.953 -0.962 -1.998 1.00 74.22 C ATOM 76 CG LEU A 5 17.968 -1.186 -0.877 1.00 62.23 C ATOM 77 CD1 LEU A 5 19.174 -1.955 -1.395 1.00 40.33 C ATOM 78 CD2 LEU A 5 18.399 0.143 -0.275 1.00 22.03 C ATOM 0 H LEU A 5 14.935 -1.362 -3.360 1.00 13.43 H new ATOM 0 HA LEU A 5 15.280 -1.003 -0.649 1.00 33.14 H new ATOM 0 HB2 LEU A 5 16.837 -1.896 -2.548 1.00 74.22 H new ATOM 0 HB3 LEU A 5 17.366 -0.232 -2.694 1.00 74.22 H new ATOM 0 HG LEU A 5 17.493 -1.779 -0.096 1.00 62.23 H new ATOM 0 HD11 LEU A 5 19.886 -2.105 -0.583 1.00 40.33 H new ATOM 0 HD12 LEU A 5 18.851 -2.923 -1.778 1.00 40.33 H new ATOM 0 HD13 LEU A 5 19.650 -1.389 -2.195 1.00 40.33 H new ATOM 0 HD21 LEU A 5 19.122 -0.036 0.521 1.00 22.03 H new ATOM 0 HD22 LEU A 5 18.856 0.761 -1.048 1.00 22.03 H new ATOM 0 HD23 LEU A 5 17.529 0.657 0.133 1.00 22.03 H new ATOM 90 N PHE A 6 15.672 1.813 -2.336 1.00 43.11 N ATOM 91 CA PHE A 6 15.710 3.264 -2.199 1.00 1.41 C ATOM 92 C PHE A 6 14.318 3.820 -1.916 1.00 13.43 C ATOM 93 O PHE A 6 14.158 5.004 -1.622 1.00 10.33 O ATOM 94 CB PHE A 6 16.278 3.903 -3.468 1.00 4.22 C ATOM 95 CG PHE A 6 17.748 3.658 -3.656 1.00 3.44 C ATOM 96 CD1 PHE A 6 18.214 2.408 -4.030 1.00 54.23 C ATOM 97 CD2 PHE A 6 18.665 4.679 -3.458 1.00 72.40 C ATOM 98 CE1 PHE A 6 19.566 2.180 -4.203 1.00 13.20 C ATOM 99 CE2 PHE A 6 20.018 4.457 -3.630 1.00 23.44 C ATOM 100 CZ PHE A 6 20.469 3.206 -4.004 1.00 21.14 C ATOM 0 H PHE A 6 15.704 1.479 -3.299 1.00 43.11 H new ATOM 0 HA PHE A 6 16.358 3.507 -1.357 1.00 1.41 H new ATOM 0 HB2 PHE A 6 15.740 3.515 -4.333 1.00 4.22 H new ATOM 0 HB3 PHE A 6 16.098 4.978 -3.436 1.00 4.22 H new ATOM 0 HD1 PHE A 6 17.512 1.602 -4.188 1.00 54.23 H new ATOM 0 HD2 PHE A 6 18.318 5.659 -3.166 1.00 72.40 H new ATOM 0 HE1 PHE A 6 19.916 1.201 -4.494 1.00 13.20 H new ATOM 0 HE2 PHE A 6 20.722 5.261 -3.472 1.00 23.44 H new ATOM 0 HZ PHE A 6 21.526 3.031 -4.141 1.00 21.14 H new ATOM 110 N GLY A 7 13.312 2.956 -2.007 1.00 74.15 N ATOM 111 CA GLY A 7 11.946 3.378 -1.759 1.00 54.23 C ATOM 112 C GLY A 7 11.796 4.112 -0.441 1.00 71.33 C ATOM 113 O GLY A 7 11.547 5.316 -0.418 1.00 12.21 O ATOM 0 H GLY A 7 13.419 1.971 -2.248 1.00 74.15 H new ATOM 0 HA2 GLY A 7 11.616 4.025 -2.571 1.00 54.23 H new ATOM 0 HA3 GLY A 7 11.293 2.505 -1.762 1.00 54.23 H new ATOM 117 N GLY A 8 11.947 3.383 0.661 1.00 74.24 N ATOM 118 CA GLY A 8 11.821 3.988 1.973 1.00 3.25 C ATOM 119 C GLY A 8 10.505 3.649 2.645 1.00 43.30 C ATOM 120 O GLY A 8 9.447 4.117 2.225 1.00 54.41 O ATOM 0 H GLY A 8 12.154 2.384 0.668 1.00 74.24 H new ATOM 0 HA2 GLY A 8 12.644 3.654 2.604 1.00 3.25 H new ATOM 0 HA3 GLY A 8 11.910 5.070 1.880 1.00 3.25 H new ATOM 124 N CYS A 9 10.570 2.832 3.691 1.00 73.24 N ATOM 125 CA CYS A 9 9.374 2.428 4.421 1.00 43.10 C ATOM 126 C CYS A 9 9.621 2.457 5.927 1.00 62.44 C ATOM 127 O CYS A 9 10.715 2.792 6.380 1.00 23.34 O ATOM 128 CB CYS A 9 8.938 1.026 3.991 1.00 12.11 C ATOM 129 SG CYS A 9 10.304 -0.173 3.868 1.00 12.11 S ATOM 0 H CYS A 9 11.438 2.437 4.052 1.00 73.24 H new ATOM 0 HA CYS A 9 8.579 3.136 4.187 1.00 43.10 H new ATOM 0 HB2 CYS A 9 8.203 0.651 4.703 1.00 12.11 H new ATOM 0 HB3 CYS A 9 8.439 1.093 3.024 1.00 12.11 H new ATOM 134 N SER A 10 8.596 2.102 6.695 1.00 5.45 N ATOM 135 CA SER A 10 8.700 2.091 8.150 1.00 64.40 C ATOM 136 C SER A 10 8.678 0.662 8.685 1.00 72.24 C ATOM 137 O SER A 10 9.169 0.389 9.780 1.00 51.41 O ATOM 138 CB SER A 10 7.558 2.898 8.771 1.00 64.44 C ATOM 139 OG SER A 10 6.302 2.310 8.479 1.00 10.34 O ATOM 0 H SER A 10 7.685 1.818 6.335 1.00 5.45 H new ATOM 0 HA SER A 10 9.650 2.549 8.425 1.00 64.40 H new ATOM 0 HB2 SER A 10 7.694 2.955 9.851 1.00 64.44 H new ATOM 0 HB3 SER A 10 7.582 3.920 8.392 1.00 64.44 H new ATOM 0 HG SER A 10 5.588 2.843 8.888 1.00 10.34 H new ATOM 145 N SER A 11 8.104 -0.247 7.903 1.00 53.13 N ATOM 146 CA SER A 11 8.013 -1.648 8.298 1.00 53.42 C ATOM 147 C SER A 11 8.435 -2.564 7.153 1.00 53.50 C ATOM 148 O SER A 11 8.505 -2.142 5.998 1.00 74.32 O ATOM 149 CB SER A 11 6.586 -1.984 8.736 1.00 21.20 C ATOM 150 OG SER A 11 6.052 -0.964 9.562 1.00 42.00 O ATOM 0 H SER A 11 7.695 -0.038 6.992 1.00 53.13 H new ATOM 0 HA SER A 11 8.690 -1.809 9.137 1.00 53.42 H new ATOM 0 HB2 SER A 11 5.954 -2.113 7.858 1.00 21.20 H new ATOM 0 HB3 SER A 11 6.581 -2.932 9.274 1.00 21.20 H new ATOM 0 HG SER A 11 5.139 -1.202 9.827 1.00 42.00 H new ATOM 156 N THR A 12 8.716 -3.821 7.482 1.00 53.40 N ATOM 157 CA THR A 12 9.132 -4.797 6.483 1.00 21.24 C ATOM 158 C THR A 12 7.973 -5.178 5.570 1.00 35.43 C ATOM 159 O THR A 12 8.180 -5.645 4.450 1.00 15.31 O ATOM 160 CB THR A 12 9.692 -6.072 7.143 1.00 14.32 C ATOM 161 OG1 THR A 12 8.686 -6.683 7.958 1.00 33.35 O ATOM 162 CG2 THR A 12 10.913 -5.750 7.991 1.00 31.54 C ATOM 0 H THR A 12 8.663 -4.187 8.433 1.00 53.40 H new ATOM 0 HA THR A 12 9.918 -4.328 5.891 1.00 21.24 H new ATOM 0 HB THR A 12 9.989 -6.763 6.354 1.00 14.32 H new ATOM 0 HG1 THR A 12 9.049 -7.493 8.373 1.00 33.35 H new ATOM 0 HG21 THR A 12 11.291 -6.665 8.447 1.00 31.54 H new ATOM 0 HG22 THR A 12 11.687 -5.311 7.362 1.00 31.54 H new ATOM 0 HG23 THR A 12 10.637 -5.043 8.773 1.00 31.54 H new ATOM 170 N SER A 13 6.752 -4.976 6.056 1.00 72.51 N ATOM 171 CA SER A 13 5.558 -5.302 5.284 1.00 65.32 C ATOM 172 C SER A 13 5.549 -4.552 3.956 1.00 40.44 C ATOM 173 O SER A 13 4.904 -4.974 2.996 1.00 51.12 O ATOM 174 CB SER A 13 4.299 -4.963 6.084 1.00 43.44 C ATOM 175 OG SER A 13 3.163 -5.618 5.548 1.00 32.23 O ATOM 0 H SER A 13 6.564 -4.588 6.980 1.00 72.51 H new ATOM 0 HA SER A 13 5.570 -6.372 5.077 1.00 65.32 H new ATOM 0 HB2 SER A 13 4.435 -5.257 7.125 1.00 43.44 H new ATOM 0 HB3 SER A 13 4.139 -3.885 6.076 1.00 43.44 H new ATOM 0 HG SER A 13 2.372 -5.386 6.078 1.00 32.23 H new ATOM 181 N ASP A 14 6.269 -3.436 3.909 1.00 70.22 N ATOM 182 CA ASP A 14 6.345 -2.626 2.699 1.00 44.31 C ATOM 183 C ASP A 14 7.219 -3.302 1.646 1.00 12.54 C ATOM 184 O ASP A 14 6.902 -3.283 0.457 1.00 43.15 O ATOM 185 CB ASP A 14 6.899 -1.237 3.024 1.00 74.24 C ATOM 186 CG ASP A 14 5.835 -0.303 3.566 1.00 4.25 C ATOM 187 OD1 ASP A 14 4.923 0.068 2.798 1.00 24.43 O ATOM 188 OD2 ASP A 14 5.916 0.059 4.759 1.00 33.23 O ATOM 0 H ASP A 14 6.808 -3.072 4.695 1.00 70.22 H new ATOM 0 HA ASP A 14 5.337 -2.522 2.297 1.00 44.31 H new ATOM 0 HB2 ASP A 14 7.702 -1.331 3.755 1.00 74.24 H new ATOM 0 HB3 ASP A 14 7.335 -0.803 2.124 1.00 74.24 H new ATOM 193 N CYS A 15 8.320 -3.897 2.092 1.00 11.13 N ATOM 194 CA CYS A 15 9.241 -4.578 1.190 1.00 53.51 C ATOM 195 C CYS A 15 8.579 -5.797 0.556 1.00 74.35 C ATOM 196 O CYS A 15 8.251 -6.767 1.241 1.00 41.52 O ATOM 197 CB CYS A 15 10.504 -5.002 1.942 1.00 72.34 C ATOM 198 SG CYS A 15 11.500 -3.611 2.567 1.00 63.34 S ATOM 0 H CYS A 15 8.596 -3.921 3.074 1.00 11.13 H new ATOM 0 HA CYS A 15 9.515 -3.882 0.397 1.00 53.51 H new ATOM 0 HB2 CYS A 15 10.218 -5.636 2.781 1.00 72.34 H new ATOM 0 HB3 CYS A 15 11.122 -5.609 1.280 1.00 72.34 H new ATOM 203 N CYS A 16 8.385 -5.742 -0.758 1.00 33.11 N ATOM 204 CA CYS A 16 7.762 -6.841 -1.486 1.00 40.23 C ATOM 205 C CYS A 16 8.721 -7.419 -2.522 1.00 63.35 C ATOM 206 O CYS A 16 8.481 -8.491 -3.078 1.00 34.51 O ATOM 207 CB CYS A 16 6.480 -6.364 -2.172 1.00 62.00 C ATOM 208 SG CYS A 16 5.238 -5.677 -1.031 1.00 13.04 S ATOM 0 H CYS A 16 8.650 -4.948 -1.340 1.00 33.11 H new ATOM 0 HA CYS A 16 7.513 -7.624 -0.770 1.00 40.23 H new ATOM 0 HB2 CYS A 16 6.737 -5.606 -2.912 1.00 62.00 H new ATOM 0 HB3 CYS A 16 6.037 -7.200 -2.713 1.00 62.00 H new ATOM 213 N LYS A 17 9.810 -6.702 -2.778 1.00 22.01 N ATOM 214 CA LYS A 17 10.808 -7.143 -3.746 1.00 11.15 C ATOM 215 C LYS A 17 11.935 -7.906 -3.056 1.00 54.32 C ATOM 216 O LYS A 17 13.103 -7.773 -3.423 1.00 33.30 O ATOM 217 CB LYS A 17 11.379 -5.942 -4.503 1.00 24.03 C ATOM 218 CG LYS A 17 10.321 -4.959 -4.972 1.00 10.00 C ATOM 219 CD LYS A 17 9.407 -5.579 -6.015 1.00 61.54 C ATOM 220 CE LYS A 17 8.166 -6.186 -5.379 1.00 60.41 C ATOM 221 NZ LYS A 17 7.020 -6.230 -6.329 1.00 43.34 N ATOM 0 H LYS A 17 10.024 -5.812 -2.328 1.00 22.01 H new ATOM 0 HA LYS A 17 10.320 -7.813 -4.454 1.00 11.15 H new ATOM 0 HB2 LYS A 17 12.087 -5.421 -3.859 1.00 24.03 H new ATOM 0 HB3 LYS A 17 11.938 -6.300 -5.367 1.00 24.03 H new ATOM 0 HG2 LYS A 17 9.729 -4.626 -4.120 1.00 10.00 H new ATOM 0 HG3 LYS A 17 10.804 -4.075 -5.389 1.00 10.00 H new ATOM 0 HD2 LYS A 17 9.112 -4.820 -6.739 1.00 61.54 H new ATOM 0 HD3 LYS A 17 9.949 -6.349 -6.564 1.00 61.54 H new ATOM 0 HE2 LYS A 17 8.391 -7.195 -5.035 1.00 60.41 H new ATOM 0 HE3 LYS A 17 7.887 -5.605 -4.500 1.00 60.41 H new ATOM 0 HZ1 LYS A 17 6.194 -6.650 -5.857 1.00 43.34 H new ATOM 0 HZ2 LYS A 17 6.788 -5.264 -6.638 1.00 43.34 H new ATOM 0 HZ3 LYS A 17 7.277 -6.806 -7.156 1.00 43.34 H new ATOM 235 N HIS A 18 11.577 -8.706 -2.057 1.00 14.44 N ATOM 236 CA HIS A 18 12.558 -9.492 -1.317 1.00 40.44 C ATOM 237 C HIS A 18 13.536 -8.583 -0.578 1.00 34.44 C ATOM 238 O HIS A 18 14.732 -8.867 -0.509 1.00 24.11 O ATOM 239 CB HIS A 18 13.321 -10.416 -2.266 1.00 61.52 C ATOM 240 CG HIS A 18 12.435 -11.170 -3.210 1.00 30.04 C ATOM 241 ND1 HIS A 18 12.367 -10.896 -4.559 1.00 52.13 N ATOM 242 CD2 HIS A 18 11.578 -12.195 -2.992 1.00 23.13 C ATOM 243 CE1 HIS A 18 11.505 -11.718 -5.130 1.00 62.54 C ATOM 244 NE2 HIS A 18 11.013 -12.517 -4.201 1.00 20.41 N ATOM 0 H HIS A 18 10.615 -8.827 -1.741 1.00 14.44 H new ATOM 0 HA HIS A 18 12.025 -10.096 -0.583 1.00 40.44 H new ATOM 0 HB2 HIS A 18 14.032 -9.824 -2.843 1.00 61.52 H new ATOM 0 HB3 HIS A 18 13.901 -11.128 -1.679 1.00 61.52 H new ATOM 0 HD2 HIS A 18 11.376 -12.671 -2.044 1.00 23.13 H new ATOM 0 HE1 HIS A 18 11.247 -11.734 -6.179 1.00 62.54 H new ATOM 0 HE2 HIS A 18 10.325 -13.254 -4.356 1.00 20.41 H new ATOM 252 N LEU A 19 13.019 -7.491 -0.026 1.00 40.24 N ATOM 253 CA LEU A 19 13.846 -6.540 0.708 1.00 4.10 C ATOM 254 C LEU A 19 13.492 -6.543 2.192 1.00 45.53 C ATOM 255 O LEU A 19 12.445 -7.052 2.589 1.00 30.33 O ATOM 256 CB LEU A 19 13.673 -5.133 0.133 1.00 4.13 C ATOM 257 CG LEU A 19 14.154 -4.931 -1.304 1.00 60.43 C ATOM 258 CD1 LEU A 19 13.234 -3.974 -2.045 1.00 52.14 C ATOM 259 CD2 LEU A 19 15.586 -4.418 -1.321 1.00 3.43 C ATOM 0 H LEU A 19 12.031 -7.242 -0.073 1.00 40.24 H new ATOM 0 HA LEU A 19 14.887 -6.843 0.601 1.00 4.10 H new ATOM 0 HB2 LEU A 19 12.616 -4.870 0.181 1.00 4.13 H new ATOM 0 HB3 LEU A 19 14.206 -4.432 0.775 1.00 4.13 H new ATOM 0 HG LEU A 19 14.129 -5.894 -1.813 1.00 60.43 H new ATOM 0 HD11 LEU A 19 13.592 -3.842 -3.066 1.00 52.14 H new ATOM 0 HD12 LEU A 19 12.224 -4.382 -2.065 1.00 52.14 H new ATOM 0 HD13 LEU A 19 13.226 -3.010 -1.536 1.00 52.14 H new ATOM 0 HD21 LEU A 19 15.911 -4.280 -2.352 1.00 3.43 H new ATOM 0 HD22 LEU A 19 15.637 -3.465 -0.794 1.00 3.43 H new ATOM 0 HD23 LEU A 19 16.237 -5.140 -0.829 1.00 3.43 H new ATOM 271 N SER A 20 14.372 -5.968 3.006 1.00 41.33 N ATOM 272 CA SER A 20 14.153 -5.905 4.446 1.00 24.01 C ATOM 273 C SER A 20 14.156 -4.459 4.934 1.00 72.35 C ATOM 274 O SER A 20 15.176 -3.773 4.873 1.00 25.13 O ATOM 275 CB SER A 20 15.230 -6.705 5.182 1.00 70.10 C ATOM 276 OG SER A 20 16.508 -6.118 5.011 1.00 42.32 O ATOM 0 H SER A 20 15.243 -5.539 2.693 1.00 41.33 H new ATOM 0 HA SER A 20 13.177 -6.340 4.659 1.00 24.01 H new ATOM 0 HB2 SER A 20 14.988 -6.755 6.244 1.00 70.10 H new ATOM 0 HB3 SER A 20 15.244 -7.729 4.810 1.00 70.10 H new ATOM 0 HG SER A 20 17.003 -6.161 5.856 1.00 42.32 H new ATOM 282 N CYS A 21 13.005 -4.003 5.417 1.00 42.34 N ATOM 283 CA CYS A 21 12.872 -2.639 5.915 1.00 72.04 C ATOM 284 C CYS A 21 13.459 -2.512 7.317 1.00 24.22 C ATOM 285 O CYS A 21 12.885 -3.004 8.289 1.00 51.33 O ATOM 286 CB CYS A 21 11.400 -2.220 5.926 1.00 5.33 C ATOM 287 SG CYS A 21 11.132 -0.441 5.636 1.00 32.44 S ATOM 0 H CYS A 21 12.151 -4.558 5.474 1.00 42.34 H new ATOM 0 HA CYS A 21 13.426 -1.979 5.248 1.00 72.04 H new ATOM 0 HB2 CYS A 21 10.866 -2.786 5.163 1.00 5.33 H new ATOM 0 HB3 CYS A 21 10.963 -2.491 6.887 1.00 5.33 H new ATOM 292 N ARG A 22 14.607 -1.850 7.414 1.00 3.41 N ATOM 293 CA ARG A 22 15.273 -1.659 8.697 1.00 44.32 C ATOM 294 C ARG A 22 14.697 -0.454 9.435 1.00 72.11 C ATOM 295 O ARG A 22 14.444 0.591 8.836 1.00 42.13 O ATOM 296 CB ARG A 22 16.778 -1.472 8.492 1.00 71.43 C ATOM 297 CG ARG A 22 17.495 -2.741 8.059 1.00 3.43 C ATOM 298 CD ARG A 22 18.954 -2.730 8.490 1.00 34.21 C ATOM 299 NE ARG A 22 19.121 -3.185 9.868 1.00 54.21 N ATOM 300 CZ ARG A 22 20.302 -3.308 10.463 1.00 13.42 C ATOM 301 NH1 ARG A 22 21.414 -3.011 9.805 1.00 53.01 N ATOM 302 NH2 ARG A 22 20.372 -3.728 11.720 1.00 42.41 N ATOM 0 H ARG A 22 15.095 -1.437 6.620 1.00 3.41 H new ATOM 0 HA ARG A 22 15.103 -2.550 9.302 1.00 44.32 H new ATOM 0 HB2 ARG A 22 16.941 -0.698 7.742 1.00 71.43 H new ATOM 0 HB3 ARG A 22 17.221 -1.113 9.421 1.00 71.43 H new ATOM 0 HG2 ARG A 22 16.994 -3.608 8.489 1.00 3.43 H new ATOM 0 HG3 ARG A 22 17.435 -2.843 6.975 1.00 3.43 H new ATOM 0 HD2 ARG A 22 19.533 -3.370 7.824 1.00 34.21 H new ATOM 0 HD3 ARG A 22 19.354 -1.721 8.390 1.00 34.21 H new ATOM 0 HE ARG A 22 18.285 -3.421 10.402 1.00 54.21 H new ATOM 0 HH11 ARG A 22 21.364 -2.687 8.839 1.00 53.01 H new ATOM 0 HH12 ARG A 22 22.320 -3.106 10.265 1.00 53.01 H new ATOM 0 HH21 ARG A 22 19.519 -3.957 12.230 1.00 42.41 H new ATOM 0 HH22 ARG A 22 21.279 -3.822 12.176 1.00 42.41 H new ATOM 316 N SER A 23 14.491 -0.609 10.739 1.00 54.41 N ATOM 317 CA SER A 23 13.940 0.465 11.558 1.00 32.42 C ATOM 318 C SER A 23 14.998 1.526 11.846 1.00 35.34 C ATOM 319 O SER A 23 14.702 2.573 12.423 1.00 74.52 O ATOM 320 CB SER A 23 13.393 -0.097 12.872 1.00 25.21 C ATOM 321 OG SER A 23 12.721 0.905 13.615 1.00 62.11 O ATOM 0 H SER A 23 14.697 -1.467 11.251 1.00 54.41 H new ATOM 0 HA SER A 23 13.125 0.931 11.003 1.00 32.42 H new ATOM 0 HB2 SER A 23 12.709 -0.919 12.663 1.00 25.21 H new ATOM 0 HB3 SER A 23 14.211 -0.506 13.465 1.00 25.21 H new ATOM 0 HG SER A 23 13.060 1.787 13.356 1.00 62.11 H new ATOM 327 N ASP A 24 16.231 1.247 11.441 1.00 25.01 N ATOM 328 CA ASP A 24 17.335 2.177 11.654 1.00 34.21 C ATOM 329 C ASP A 24 17.246 3.355 10.689 1.00 63.11 C ATOM 330 O ASP A 24 17.161 4.509 11.109 1.00 23.20 O ATOM 331 CB ASP A 24 18.675 1.460 11.482 1.00 35.20 C ATOM 332 CG ASP A 24 18.903 0.399 12.540 1.00 24.52 C ATOM 333 OD1 ASP A 24 18.459 -0.751 12.334 1.00 3.43 O ATOM 334 OD2 ASP A 24 19.527 0.717 13.574 1.00 63.21 O ATOM 0 H ASP A 24 16.492 0.385 10.963 1.00 25.01 H new ATOM 0 HA ASP A 24 17.265 2.559 12.673 1.00 34.21 H new ATOM 0 HB2 ASP A 24 18.713 0.999 10.495 1.00 35.20 H new ATOM 0 HB3 ASP A 24 19.483 2.191 11.524 1.00 35.20 H new ATOM 339 N TRP A 25 17.268 3.056 9.395 1.00 21.32 N ATOM 340 CA TRP A 25 17.192 4.091 8.370 1.00 34.43 C ATOM 341 C TRP A 25 15.784 4.180 7.791 1.00 0.43 C ATOM 342 O TRP A 25 15.450 5.135 7.088 1.00 24.35 O ATOM 343 CB TRP A 25 18.198 3.807 7.254 1.00 3.12 C ATOM 344 CG TRP A 25 19.537 4.439 7.487 1.00 2.32 C ATOM 345 CD1 TRP A 25 20.389 4.195 8.526 1.00 22.12 C ATOM 346 CD2 TRP A 25 20.176 5.422 6.665 1.00 71.35 C ATOM 347 NE1 TRP A 25 21.519 4.966 8.399 1.00 42.31 N ATOM 348 CE2 TRP A 25 21.413 5.727 7.265 1.00 62.13 C ATOM 349 CE3 TRP A 25 19.824 6.072 5.479 1.00 62.45 C ATOM 350 CZ2 TRP A 25 22.297 6.654 6.718 1.00 33.12 C ATOM 351 CZ3 TRP A 25 20.702 6.992 4.938 1.00 71.44 C ATOM 352 CH2 TRP A 25 21.927 7.275 5.557 1.00 54.45 C ATOM 0 H TRP A 25 17.338 2.106 9.031 1.00 21.32 H new ATOM 0 HA TRP A 25 17.435 5.047 8.834 1.00 34.43 H new ATOM 0 HB2 TRP A 25 18.325 2.729 7.155 1.00 3.12 H new ATOM 0 HB3 TRP A 25 17.793 4.168 6.309 1.00 3.12 H new ATOM 0 HD1 TRP A 25 20.202 3.498 9.330 1.00 22.12 H new ATOM 0 HE1 TRP A 25 22.309 4.971 9.044 1.00 42.31 H new ATOM 0 HE3 TRP A 25 18.883 5.859 4.994 1.00 62.45 H new ATOM 0 HZ2 TRP A 25 23.241 6.875 7.194 1.00 33.12 H new ATOM 0 HZ3 TRP A 25 20.440 7.502 4.023 1.00 71.44 H new ATOM 0 HH2 TRP A 25 22.592 7.998 5.108 1.00 54.45 H new ATOM 363 N LYS A 26 14.961 3.181 8.091 1.00 51.33 N ATOM 364 CA LYS A 26 13.588 3.148 7.601 1.00 32.34 C ATOM 365 C LYS A 26 13.555 3.048 6.080 1.00 73.03 C ATOM 366 O LYS A 26 12.883 3.834 5.411 1.00 73.40 O ATOM 367 CB LYS A 26 12.831 4.397 8.058 1.00 43.32 C ATOM 368 CG LYS A 26 13.046 4.737 9.523 1.00 52.15 C ATOM 369 CD LYS A 26 12.221 5.942 9.942 1.00 41.51 C ATOM 370 CE LYS A 26 12.928 7.246 9.603 1.00 13.24 C ATOM 371 NZ LYS A 26 13.896 7.643 10.663 1.00 41.53 N ATOM 0 H LYS A 26 15.221 2.383 8.671 1.00 51.33 H new ATOM 0 HA LYS A 26 13.102 2.265 8.016 1.00 32.34 H new ATOM 0 HB2 LYS A 26 13.143 5.244 7.448 1.00 43.32 H new ATOM 0 HB3 LYS A 26 11.766 4.251 7.880 1.00 43.32 H new ATOM 0 HG2 LYS A 26 12.778 3.879 10.140 1.00 52.15 H new ATOM 0 HG3 LYS A 26 14.102 4.939 9.699 1.00 52.15 H new ATOM 0 HD2 LYS A 26 11.252 5.912 9.444 1.00 41.51 H new ATOM 0 HD3 LYS A 26 12.030 5.898 11.014 1.00 41.51 H new ATOM 0 HE2 LYS A 26 13.453 7.139 8.654 1.00 13.24 H new ATOM 0 HE3 LYS A 26 12.189 8.036 9.471 1.00 13.24 H new ATOM 0 HZ1 LYS A 26 14.357 8.536 10.395 1.00 41.53 H new ATOM 0 HZ2 LYS A 26 13.392 7.770 11.564 1.00 41.53 H new ATOM 0 HZ3 LYS A 26 14.616 6.900 10.771 1.00 41.53 H new ATOM 385 N TYR A 27 14.283 2.077 5.539 1.00 13.32 N ATOM 386 CA TYR A 27 14.337 1.876 4.096 1.00 21.21 C ATOM 387 C TYR A 27 14.622 0.415 3.760 1.00 5.14 C ATOM 388 O TYR A 27 15.405 -0.249 4.440 1.00 21.34 O ATOM 389 CB TYR A 27 15.410 2.772 3.475 1.00 55.31 C ATOM 390 CG TYR A 27 16.811 2.221 3.608 1.00 61.14 C ATOM 391 CD1 TYR A 27 17.331 1.883 4.851 1.00 12.33 C ATOM 392 CD2 TYR A 27 17.616 2.038 2.490 1.00 11.40 C ATOM 393 CE1 TYR A 27 18.611 1.380 4.978 1.00 61.23 C ATOM 394 CE2 TYR A 27 18.897 1.534 2.607 1.00 53.13 C ATOM 395 CZ TYR A 27 19.390 1.207 3.853 1.00 72.55 C ATOM 396 OH TYR A 27 20.666 0.705 3.973 1.00 13.31 O ATOM 0 H TYR A 27 14.844 1.417 6.078 1.00 13.32 H new ATOM 0 HA TYR A 27 13.365 2.143 3.681 1.00 21.21 H new ATOM 0 HB2 TYR A 27 15.184 2.916 2.418 1.00 55.31 H new ATOM 0 HB3 TYR A 27 15.369 3.754 3.946 1.00 55.31 H new ATOM 0 HD1 TYR A 27 16.723 2.016 5.734 1.00 12.33 H new ATOM 0 HD2 TYR A 27 17.234 2.294 1.513 1.00 11.40 H new ATOM 0 HE1 TYR A 27 19.000 1.124 5.952 1.00 61.23 H new ATOM 0 HE2 TYR A 27 19.509 1.397 1.728 1.00 53.13 H new ATOM 0 HH TYR A 27 21.078 0.645 3.086 1.00 13.31 H new ATOM 406 N CYS A 28 13.982 -0.079 2.706 1.00 41.30 N ATOM 407 CA CYS A 28 14.165 -1.460 2.277 1.00 22.03 C ATOM 408 C CYS A 28 15.645 -1.777 2.081 1.00 50.13 C ATOM 409 O CYS A 28 16.437 -0.901 1.733 1.00 31.51 O ATOM 410 CB CYS A 28 13.400 -1.719 0.978 1.00 40.50 C ATOM 411 SG CYS A 28 11.659 -2.197 1.223 1.00 65.23 S ATOM 0 H CYS A 28 13.331 0.457 2.132 1.00 41.30 H new ATOM 0 HA CYS A 28 13.772 -2.112 3.058 1.00 22.03 H new ATOM 0 HB2 CYS A 28 13.436 -0.820 0.362 1.00 40.50 H new ATOM 0 HB3 CYS A 28 13.907 -2.507 0.421 1.00 40.50 H new ATOM 416 N ALA A 29 16.010 -3.035 2.306 1.00 51.14 N ATOM 417 CA ALA A 29 17.393 -3.468 2.151 1.00 30.32 C ATOM 418 C ALA A 29 17.477 -4.760 1.346 1.00 73.52 C ATOM 419 O ALA A 29 16.627 -5.642 1.479 1.00 44.44 O ATOM 420 CB ALA A 29 18.044 -3.650 3.514 1.00 23.51 C ATOM 0 H ALA A 29 15.367 -3.772 2.596 1.00 51.14 H new ATOM 0 HA ALA A 29 17.931 -2.694 1.603 1.00 30.32 H new ATOM 0 HB1 ALA A 29 19.077 -3.974 3.384 1.00 23.51 H new ATOM 0 HB2 ALA A 29 18.026 -2.704 4.055 1.00 23.51 H new ATOM 0 HB3 ALA A 29 17.497 -4.403 4.081 1.00 23.51 H new ATOM 426 N TRP A 30 18.504 -4.866 0.511 1.00 2.01 N ATOM 427 CA TRP A 30 18.698 -6.051 -0.317 1.00 34.23 C ATOM 428 C TRP A 30 19.266 -7.202 0.505 1.00 24.45 C ATOM 429 O TRP A 30 19.734 -7.005 1.627 1.00 43.51 O ATOM 430 CB TRP A 30 19.630 -5.734 -1.487 1.00 60.50 C ATOM 431 CG TRP A 30 18.901 -5.395 -2.752 1.00 3.00 C ATOM 432 CD1 TRP A 30 19.116 -4.312 -3.556 1.00 60.32 C ATOM 433 CD2 TRP A 30 17.840 -6.142 -3.356 1.00 54.31 C ATOM 434 NE1 TRP A 30 18.252 -4.341 -4.624 1.00 14.11 N ATOM 435 CE2 TRP A 30 17.459 -5.454 -4.525 1.00 12.42 C ATOM 436 CE3 TRP A 30 17.175 -7.325 -3.025 1.00 31.51 C ATOM 437 CZ2 TRP A 30 16.443 -5.911 -5.360 1.00 41.10 C ATOM 438 CZ3 TRP A 30 16.167 -7.778 -3.855 1.00 12.13 C ATOM 439 CH2 TRP A 30 15.809 -7.073 -5.011 1.00 42.55 C ATOM 0 H TRP A 30 19.216 -4.146 0.389 1.00 2.01 H new ATOM 0 HA TRP A 30 17.727 -6.354 -0.708 1.00 34.23 H new ATOM 0 HB2 TRP A 30 20.275 -4.899 -1.213 1.00 60.50 H new ATOM 0 HB3 TRP A 30 20.278 -6.591 -1.668 1.00 60.50 H new ATOM 0 HD1 TRP A 30 19.856 -3.546 -3.378 1.00 60.32 H new ATOM 0 HE1 TRP A 30 18.208 -3.646 -5.370 1.00 14.11 H new ATOM 0 HE3 TRP A 30 17.444 -7.876 -2.136 1.00 31.51 H new ATOM 0 HZ2 TRP A 30 16.165 -5.368 -6.251 1.00 41.10 H new ATOM 0 HZ3 TRP A 30 15.646 -8.691 -3.608 1.00 12.13 H new ATOM 0 HH2 TRP A 30 15.017 -7.454 -5.639 1.00 42.55 H new ATOM 450 N ASP A 31 19.223 -8.404 -0.059 1.00 24.33 N ATOM 451 CA ASP A 31 19.736 -9.587 0.622 1.00 23.45 C ATOM 452 C ASP A 31 19.050 -9.778 1.971 1.00 34.42 C ATOM 453 O ASP A 31 19.623 -10.354 2.895 1.00 11.43 O ATOM 454 CB ASP A 31 21.249 -9.474 0.818 1.00 70.11 C ATOM 455 CG ASP A 31 21.925 -10.828 0.905 1.00 35.51 C ATOM 456 OD1 ASP A 31 22.084 -11.480 -0.148 1.00 34.52 O ATOM 457 OD2 ASP A 31 22.293 -11.237 2.026 1.00 4.14 O ATOM 0 H ASP A 31 18.838 -8.585 -0.986 1.00 24.33 H new ATOM 0 HA ASP A 31 19.522 -10.455 -0.001 1.00 23.45 H new ATOM 0 HB2 ASP A 31 21.678 -8.910 -0.010 1.00 70.11 H new ATOM 0 HB3 ASP A 31 21.453 -8.910 1.728 1.00 70.11 H new ATOM 462 N GLY A 32 17.817 -9.290 2.077 1.00 62.22 N ATOM 463 CA GLY A 32 17.073 -9.416 3.316 1.00 21.04 C ATOM 464 C GLY A 32 17.822 -8.842 4.503 1.00 52.12 C ATOM 465 O GLY A 32 18.668 -7.961 4.346 1.00 12.32 O ATOM 0 H GLY A 32 17.321 -8.810 1.326 1.00 62.22 H new ATOM 0 HA2 GLY A 32 16.115 -8.907 3.214 1.00 21.04 H new ATOM 0 HA3 GLY A 32 16.857 -10.468 3.501 1.00 21.04 H new ATOM 469 N THR A 33 17.510 -9.340 5.695 1.00 31.32 N ATOM 470 CA THR A 33 18.157 -8.870 6.913 1.00 12.33 C ATOM 471 C THR A 33 19.659 -9.123 6.871 1.00 44.20 C ATOM 472 O THR A 33 20.119 -10.092 6.267 1.00 30.42 O ATOM 473 CB THR A 33 17.568 -9.552 8.162 1.00 33.51 C ATOM 474 OG1 THR A 33 16.174 -9.816 7.965 1.00 61.22 O ATOM 475 CG2 THR A 33 17.754 -8.681 9.395 1.00 45.55 C ATOM 0 H THR A 33 16.813 -10.069 5.843 1.00 31.32 H new ATOM 0 HA THR A 33 17.974 -7.797 6.973 1.00 12.33 H new ATOM 0 HB THR A 33 18.098 -10.492 8.318 1.00 33.51 H new ATOM 0 HG1 THR A 33 15.808 -10.251 8.763 1.00 61.22 H new ATOM 0 HG21 THR A 33 17.330 -9.185 10.264 1.00 45.55 H new ATOM 0 HG22 THR A 33 18.817 -8.506 9.560 1.00 45.55 H new ATOM 0 HG23 THR A 33 17.248 -7.727 9.246 1.00 45.55 H new ATOM 483 N PHE A 34 20.421 -8.245 7.516 1.00 31.42 N ATOM 484 CA PHE A 34 21.873 -8.374 7.552 1.00 61.12 C ATOM 485 C PHE A 34 22.353 -8.730 8.956 1.00 43.22 C ATOM 486 O PHE A 34 22.046 -8.034 9.924 1.00 51.15 O ATOM 487 CB PHE A 34 22.533 -7.074 7.089 1.00 0.51 C ATOM 488 CG PHE A 34 22.627 -6.948 5.595 1.00 2.54 C ATOM 489 CD1 PHE A 34 23.411 -7.823 4.861 1.00 5.32 C ATOM 490 CD2 PHE A 34 21.931 -5.954 4.925 1.00 23.43 C ATOM 491 CE1 PHE A 34 23.500 -7.708 3.487 1.00 64.32 C ATOM 492 CE2 PHE A 34 22.016 -5.835 3.551 1.00 60.41 C ATOM 493 CZ PHE A 34 22.801 -6.714 2.831 1.00 70.34 C ATOM 0 H PHE A 34 20.057 -7.437 8.021 1.00 31.42 H new ATOM 0 HA PHE A 34 22.158 -9.179 6.875 1.00 61.12 H new ATOM 0 HB2 PHE A 34 21.968 -6.229 7.482 1.00 0.51 H new ATOM 0 HB3 PHE A 34 23.535 -7.013 7.514 1.00 0.51 H new ATOM 0 HD1 PHE A 34 23.959 -8.604 5.368 1.00 5.32 H new ATOM 0 HD2 PHE A 34 21.315 -5.265 5.483 1.00 23.43 H new ATOM 0 HE1 PHE A 34 24.116 -8.395 2.926 1.00 64.32 H new ATOM 0 HE2 PHE A 34 21.469 -5.056 3.041 1.00 60.41 H new ATOM 0 HZ PHE A 34 22.868 -6.624 1.757 1.00 70.34 H new ATOM 503 N SER A 35 23.109 -9.819 9.058 1.00 14.32 N ATOM 504 CA SER A 35 23.628 -10.270 10.344 1.00 62.54 C ATOM 505 C SER A 35 24.876 -11.127 10.154 1.00 24.13 C ATOM 506 O SER A 35 24.862 -12.106 9.410 1.00 30.44 O ATOM 507 CB SER A 35 22.561 -11.065 11.099 1.00 55.44 C ATOM 508 OG SER A 35 21.581 -10.204 11.652 1.00 55.51 O ATOM 0 H SER A 35 23.375 -10.405 8.266 1.00 14.32 H new ATOM 0 HA SER A 35 23.896 -9.390 10.929 1.00 62.54 H new ATOM 0 HB2 SER A 35 22.086 -11.776 10.423 1.00 55.44 H new ATOM 0 HB3 SER A 35 23.030 -11.646 11.893 1.00 55.44 H new ATOM 0 HG SER A 35 21.668 -9.312 11.256 1.00 55.51 H new TER 514 SER A 35