USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 276 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 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -96:sc= 0.0451 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot 21:sc= -0.999 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot -64:sc= 0.909 USER MOD Single : A 32 SER OG : rot 76:sc= 0.24 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 67 N LEU A 5 7.327 -5.374 1.344 1.00 0.00 N ATOM 68 CA LEU A 5 6.185 -4.843 2.080 1.00 0.00 C ATOM 69 C LEU A 5 4.976 -5.764 1.951 1.00 0.00 C ATOM 70 O LEU A 5 4.382 -5.877 0.879 1.00 0.00 O ATOM 71 CB LEU A 5 5.828 -3.446 1.569 1.00 0.00 C ATOM 72 CG LEU A 5 6.585 -2.297 2.234 1.00 0.00 C ATOM 73 CD1 LEU A 5 6.517 -1.047 1.370 1.00 0.00 C ATOM 74 CD2 LEU A 5 6.023 -2.020 3.621 1.00 0.00 C ATOM 0 HA LEU A 5 6.462 -4.781 3.132 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.015 -3.410 0.496 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.759 -3.286 1.712 1.00 0.00 H new ATOM 0 HG LEU A 5 7.630 -2.587 2.340 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.061 -0.238 1.857 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.966 -1.252 0.398 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.476 -0.754 1.235 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.574 -1.199 4.080 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.970 -1.750 3.540 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.122 -2.913 4.239 1.00 0.00 H new ATOM 86 N PHE A 6 4.615 -6.417 3.050 1.00 0.00 N ATOM 87 CA PHE A 6 3.473 -7.324 3.057 1.00 0.00 C ATOM 88 C PHE A 6 2.222 -6.612 3.563 1.00 0.00 C ATOM 89 O PHE A 6 2.301 -5.511 4.107 1.00 0.00 O ATOM 90 CB PHE A 6 3.767 -8.545 3.931 1.00 0.00 C ATOM 91 CG PHE A 6 2.851 -9.706 3.666 1.00 0.00 C ATOM 92 CD1 PHE A 6 2.741 -10.241 2.392 1.00 0.00 C ATOM 93 CD2 PHE A 6 2.100 -10.260 4.689 1.00 0.00 C ATOM 94 CE1 PHE A 6 1.899 -11.308 2.145 1.00 0.00 C ATOM 95 CE2 PHE A 6 1.256 -11.328 4.448 1.00 0.00 C ATOM 96 CZ PHE A 6 1.155 -11.853 3.174 1.00 0.00 C ATOM 0 H PHE A 6 5.096 -6.336 3.946 1.00 0.00 H new ATOM 0 HA PHE A 6 3.296 -7.655 2.034 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.797 -8.860 3.766 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.685 -8.260 4.980 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.320 -9.819 1.584 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.174 -9.853 5.687 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.822 -11.716 1.148 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.676 -11.752 5.255 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.496 -12.687 2.983 1.00 0.00 H new ATOM 106 N ARG A 7 1.069 -7.246 3.379 1.00 0.00 N ATOM 107 CA ARG A 7 -0.197 -6.671 3.819 1.00 0.00 C ATOM 108 C ARG A 7 -0.172 -6.381 5.316 1.00 0.00 C ATOM 109 O ARG A 7 0.262 -7.213 6.112 1.00 0.00 O ATOM 110 CB ARG A 7 -1.354 -7.614 3.488 1.00 0.00 C ATOM 111 CG ARG A 7 -1.182 -9.012 4.061 1.00 0.00 C ATOM 112 CD ARG A 7 -2.262 -9.335 5.081 1.00 0.00 C ATOM 113 NE ARG A 7 -1.847 -10.389 6.006 1.00 0.00 N ATOM 114 CZ ARG A 7 -2.423 -10.608 7.186 1.00 0.00 C ATOM 115 NH1 ARG A 7 -3.439 -9.853 7.587 1.00 0.00 N ATOM 116 NH2 ARG A 7 -1.985 -11.587 7.965 1.00 0.00 N ATOM 0 H ARG A 7 0.985 -8.157 2.929 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.343 -5.730 3.288 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.281 -7.186 3.869 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.456 -7.684 2.405 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.213 -9.743 3.253 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.201 -9.096 4.529 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.509 -8.435 5.644 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.169 -9.645 4.562 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.071 -10.991 5.731 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.782 -9.101 6.990 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.876 -10.025 8.492 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.207 -12.172 7.660 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.426 -11.755 8.869 1.00 0.00 H new ATOM 130 N GLY A 8 -0.636 -5.194 5.691 1.00 0.00 N ATOM 131 CA GLY A 8 -0.654 -4.814 7.091 1.00 0.00 C ATOM 132 C GLY A 8 0.455 -3.842 7.445 1.00 0.00 C ATOM 133 O GLY A 8 0.419 -3.207 8.499 1.00 0.00 O ATOM 0 H GLY A 8 -1.000 -4.488 5.051 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.617 -4.363 7.329 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.559 -5.708 7.708 1.00 0.00 H new ATOM 137 N ALA A 9 1.446 -3.725 6.565 1.00 0.00 N ATOM 138 CA ALA A 9 2.568 -2.824 6.794 1.00 0.00 C ATOM 139 C ALA A 9 2.283 -1.438 6.225 1.00 0.00 C ATOM 140 O ALA A 9 1.371 -1.262 5.419 1.00 0.00 O ATOM 141 CB ALA A 9 3.838 -3.396 6.181 1.00 0.00 C ATOM 0 H ALA A 9 1.493 -4.243 5.688 1.00 0.00 H new ATOM 0 HA ALA A 9 2.709 -2.725 7.870 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.668 -2.712 6.360 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.059 -4.362 6.636 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.698 -3.524 5.108 1.00 0.00 H new ATOM 147 N ARG A 10 3.069 -0.456 6.655 1.00 0.00 N ATOM 148 CA ARG A 10 2.901 0.916 6.193 1.00 0.00 C ATOM 149 C ARG A 10 3.795 1.204 4.990 1.00 0.00 C ATOM 150 O ARG A 10 4.918 0.708 4.906 1.00 0.00 O ATOM 151 CB ARG A 10 3.214 1.899 7.322 1.00 0.00 C ATOM 152 CG ARG A 10 2.402 1.654 8.584 1.00 0.00 C ATOM 153 CD ARG A 10 2.181 2.941 9.363 1.00 0.00 C ATOM 154 NE ARG A 10 1.164 3.788 8.746 1.00 0.00 N ATOM 155 CZ ARG A 10 0.531 4.771 9.382 1.00 0.00 C ATOM 156 NH1 ARG A 10 0.810 5.036 10.653 1.00 0.00 N ATOM 157 NH2 ARG A 10 -0.381 5.493 8.745 1.00 0.00 N ATOM 0 H ARG A 10 3.829 -0.586 7.323 1.00 0.00 H new ATOM 0 HA ARG A 10 1.863 1.042 5.887 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.275 1.835 7.564 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.027 2.914 6.971 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.439 1.218 8.319 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.917 0.930 9.215 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.882 2.700 10.383 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.120 3.491 9.428 1.00 0.00 H new ATOM 0 HE ARG A 10 0.924 3.616 7.770 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.512 4.485 11.147 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.322 5.790 11.136 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.597 5.295 7.768 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.866 6.246 9.232 1.00 0.00 H new ATOM 171 N CYS A 11 3.286 2.011 4.066 1.00 0.00 N ATOM 172 CA CYS A 11 4.033 2.372 2.866 1.00 0.00 C ATOM 173 C CYS A 11 3.567 3.722 2.331 1.00 0.00 C ATOM 174 O CYS A 11 2.368 4.001 2.287 1.00 0.00 O ATOM 175 CB CYS A 11 3.865 1.297 1.791 1.00 0.00 C ATOM 176 SG CYS A 11 2.165 1.136 1.157 1.00 0.00 S ATOM 0 H CYS A 11 2.357 2.429 4.125 1.00 0.00 H new ATOM 0 HA CYS A 11 5.088 2.446 3.129 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.531 1.524 0.959 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.181 0.337 2.200 1.00 0.00 H new ATOM 181 N ARG A 12 4.517 4.559 1.927 1.00 0.00 N ATOM 182 CA ARG A 12 4.192 5.879 1.399 1.00 0.00 C ATOM 183 C ARG A 12 4.302 5.903 -0.122 1.00 0.00 C ATOM 184 O ARG A 12 4.912 5.020 -0.726 1.00 0.00 O ATOM 185 CB ARG A 12 5.106 6.944 2.010 1.00 0.00 C ATOM 186 CG ARG A 12 6.580 6.574 1.987 1.00 0.00 C ATOM 187 CD ARG A 12 6.976 5.786 3.226 1.00 0.00 C ATOM 188 NE ARG A 12 8.003 4.789 2.936 1.00 0.00 N ATOM 189 CZ ARG A 12 8.258 3.738 3.711 1.00 0.00 C ATOM 190 NH1 ARG A 12 7.563 3.543 4.826 1.00 0.00 N ATOM 191 NH2 ARG A 12 9.209 2.879 3.372 1.00 0.00 N ATOM 0 H ARG A 12 5.515 4.348 1.955 1.00 0.00 H new ATOM 0 HA ARG A 12 3.161 6.103 1.672 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.968 7.881 1.470 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.802 7.122 3.041 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.794 5.984 1.096 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.183 7.480 1.923 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.342 6.472 3.990 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.096 5.291 3.637 1.00 0.00 H new ATOM 0 HE ARG A 12 8.558 4.905 2.088 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.830 4.201 5.092 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.762 2.736 5.417 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.746 3.024 2.517 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.404 2.073 3.966 1.00 0.00 H new ATOM 205 N VAL A 13 3.703 6.920 -0.733 1.00 0.00 N ATOM 206 CA VAL A 13 3.726 7.065 -2.185 1.00 0.00 C ATOM 207 C VAL A 13 5.153 7.069 -2.723 1.00 0.00 C ATOM 208 O VAL A 13 5.458 6.402 -3.711 1.00 0.00 O ATOM 209 CB VAL A 13 3.033 8.369 -2.629 1.00 0.00 C ATOM 210 CG1 VAL A 13 1.537 8.299 -2.384 1.00 0.00 C ATOM 211 CG2 VAL A 13 3.633 9.567 -1.911 1.00 0.00 C ATOM 0 H VAL A 13 3.195 7.657 -0.245 1.00 0.00 H new ATOM 0 HA VAL A 13 3.188 6.208 -2.590 1.00 0.00 H new ATOM 0 HB VAL A 13 3.198 8.489 -3.700 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.072 9.231 -2.706 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.114 7.468 -2.949 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.349 8.148 -1.321 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.130 10.477 -2.239 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.504 9.448 -0.835 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.696 9.636 -2.144 1.00 0.00 H new ATOM 221 N TYR A 14 6.016 7.843 -2.075 1.00 0.00 N ATOM 222 CA TYR A 14 7.409 7.961 -2.491 1.00 0.00 C ATOM 223 C TYR A 14 8.297 6.927 -1.801 1.00 0.00 C ATOM 224 O TYR A 14 9.514 7.100 -1.724 1.00 0.00 O ATOM 225 CB TYR A 14 7.909 9.375 -2.196 1.00 0.00 C ATOM 226 CG TYR A 14 6.873 10.438 -2.488 1.00 0.00 C ATOM 227 CD1 TYR A 14 6.430 10.666 -3.785 1.00 0.00 C ATOM 228 CD2 TYR A 14 6.323 11.200 -1.464 1.00 0.00 C ATOM 229 CE1 TYR A 14 5.470 11.624 -4.054 1.00 0.00 C ATOM 230 CE2 TYR A 14 5.360 12.156 -1.724 1.00 0.00 C ATOM 231 CZ TYR A 14 4.938 12.365 -3.020 1.00 0.00 C ATOM 232 OH TYR A 14 3.981 13.318 -3.283 1.00 0.00 O ATOM 0 H TYR A 14 5.774 8.401 -1.256 1.00 0.00 H new ATOM 0 HA TYR A 14 7.463 7.768 -3.562 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.204 9.440 -1.149 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.801 9.571 -2.791 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.842 10.085 -4.597 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.654 11.042 -0.448 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.139 11.791 -5.068 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.940 12.737 -0.916 1.00 0.00 H new ATOM 0 HH TYR A 14 3.710 13.749 -2.446 1.00 0.00 H new ATOM 242 N SER A 15 7.690 5.853 -1.303 1.00 0.00 N ATOM 243 CA SER A 15 8.440 4.801 -0.627 1.00 0.00 C ATOM 244 C SER A 15 9.459 4.171 -1.571 1.00 0.00 C ATOM 245 O SER A 15 9.468 4.457 -2.768 1.00 0.00 O ATOM 246 CB SER A 15 7.493 3.724 -0.095 1.00 0.00 C ATOM 247 OG SER A 15 7.014 2.902 -1.146 1.00 0.00 O ATOM 0 H SER A 15 6.685 5.689 -1.355 1.00 0.00 H new ATOM 0 HA SER A 15 8.971 5.252 0.211 1.00 0.00 H new ATOM 0 HB2 SER A 15 8.011 3.111 0.643 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.652 4.194 0.415 1.00 0.00 H new ATOM 0 HG SER A 15 6.136 3.224 -1.439 1.00 0.00 H new ATOM 253 N GLY A 16 10.313 3.312 -1.026 1.00 0.00 N ATOM 254 CA GLY A 16 11.321 2.654 -1.837 1.00 0.00 C ATOM 255 C GLY A 16 10.712 1.747 -2.888 1.00 0.00 C ATOM 256 O GLY A 16 9.879 2.180 -3.684 1.00 0.00 O ATOM 0 H GLY A 16 10.326 3.059 -0.038 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.940 3.407 -2.325 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.978 2.070 -1.193 1.00 0.00 H new ATOM 260 N ARG A 17 11.126 0.485 -2.889 1.00 0.00 N ATOM 261 CA ARG A 17 10.613 -0.485 -3.848 1.00 0.00 C ATOM 262 C ARG A 17 9.121 -0.718 -3.636 1.00 0.00 C ATOM 263 O ARG A 17 8.558 -0.312 -2.619 1.00 0.00 O ATOM 264 CB ARG A 17 11.374 -1.807 -3.725 1.00 0.00 C ATOM 265 CG ARG A 17 12.362 -2.047 -4.856 1.00 0.00 C ATOM 266 CD ARG A 17 13.799 -2.030 -4.358 1.00 0.00 C ATOM 267 NE ARG A 17 14.140 -3.251 -3.632 1.00 0.00 N ATOM 268 CZ ARG A 17 15.348 -3.505 -3.135 1.00 0.00 C ATOM 269 NH1 ARG A 17 16.332 -2.626 -3.282 1.00 0.00 N ATOM 270 NH2 ARG A 17 15.574 -4.640 -2.489 1.00 0.00 N ATOM 0 H ARG A 17 11.815 0.110 -2.237 1.00 0.00 H new ATOM 0 HA ARG A 17 10.761 -0.084 -4.851 1.00 0.00 H new ATOM 0 HB2 ARG A 17 11.910 -1.821 -2.776 1.00 0.00 H new ATOM 0 HB3 ARG A 17 10.658 -2.628 -3.699 1.00 0.00 H new ATOM 0 HG2 ARG A 17 12.151 -3.007 -5.327 1.00 0.00 H new ATOM 0 HG3 ARG A 17 12.233 -1.282 -5.621 1.00 0.00 H new ATOM 0 HD2 ARG A 17 14.475 -1.911 -5.205 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.947 -1.168 -3.708 1.00 0.00 H new ATOM 0 HE ARG A 17 13.409 -3.950 -3.498 1.00 0.00 H new ATOM 0 HH11 ARG A 17 16.164 -1.751 -3.778 1.00 0.00 H new ATOM 0 HH12 ARG A 17 17.256 -2.826 -2.899 1.00 0.00 H new ATOM 0 HH21 ARG A 17 14.822 -5.319 -2.373 1.00 0.00 H new ATOM 0 HH22 ARG A 17 16.500 -4.834 -2.108 1.00 0.00 H new ATOM 284 N SER A 18 8.485 -1.375 -4.600 1.00 0.00 N ATOM 285 CA SER A 18 7.058 -1.662 -4.516 1.00 0.00 C ATOM 286 C SER A 18 6.778 -2.704 -3.440 1.00 0.00 C ATOM 287 O SER A 18 7.694 -3.190 -2.777 1.00 0.00 O ATOM 288 CB SER A 18 6.534 -2.151 -5.867 1.00 0.00 C ATOM 289 OG SER A 18 7.042 -1.362 -6.929 1.00 0.00 O ATOM 0 H SER A 18 8.935 -1.719 -5.448 1.00 0.00 H new ATOM 0 HA SER A 18 6.541 -0.741 -4.248 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.819 -3.193 -6.015 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.445 -2.115 -5.872 1.00 0.00 H new ATOM 0 HG SER A 18 6.693 -1.697 -7.781 1.00 0.00 H new ATOM 295 N CYS A 19 5.505 -3.047 -3.271 1.00 0.00 N ATOM 296 CA CYS A 19 5.105 -4.033 -2.273 1.00 0.00 C ATOM 297 C CYS A 19 5.564 -5.431 -2.676 1.00 0.00 C ATOM 298 O CYS A 19 6.233 -5.607 -3.695 1.00 0.00 O ATOM 299 CB CYS A 19 3.587 -4.018 -2.087 1.00 0.00 C ATOM 300 SG CYS A 19 3.006 -2.869 -0.797 1.00 0.00 S ATOM 0 H CYS A 19 4.733 -2.657 -3.812 1.00 0.00 H new ATOM 0 HA CYS A 19 5.582 -3.770 -1.329 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.118 -3.751 -3.034 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.252 -5.025 -1.839 1.00 0.00 H new ATOM 305 N CYS A 20 5.198 -6.424 -1.871 1.00 0.00 N ATOM 306 CA CYS A 20 5.571 -7.808 -2.144 1.00 0.00 C ATOM 307 C CYS A 20 4.935 -8.295 -3.442 1.00 0.00 C ATOM 308 O CYS A 20 4.249 -7.540 -4.131 1.00 0.00 O ATOM 309 CB CYS A 20 5.146 -8.712 -0.985 1.00 0.00 C ATOM 310 SG CYS A 20 6.052 -8.411 0.567 1.00 0.00 S ATOM 0 H CYS A 20 4.644 -6.296 -1.024 1.00 0.00 H new ATOM 0 HA CYS A 20 6.655 -7.852 -2.251 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.080 -8.574 -0.803 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.287 -9.752 -1.279 1.00 0.00 H new ATOM 0 HG CYS A 20 6.577 -7.222 0.539 1.00 0.00 H new ATOM 315 N PHE A 21 5.166 -9.562 -3.770 1.00 0.00 N ATOM 316 CA PHE A 21 4.615 -10.150 -4.985 1.00 0.00 C ATOM 317 C PHE A 21 3.098 -10.289 -4.882 1.00 0.00 C ATOM 318 O PHE A 21 2.590 -11.091 -4.101 1.00 0.00 O ATOM 319 CB PHE A 21 5.251 -11.517 -5.249 1.00 0.00 C ATOM 320 CG PHE A 21 6.131 -11.544 -6.466 1.00 0.00 C ATOM 321 CD1 PHE A 21 7.453 -11.137 -6.390 1.00 0.00 C ATOM 322 CD2 PHE A 21 5.634 -11.974 -7.687 1.00 0.00 C ATOM 323 CE1 PHE A 21 8.265 -11.160 -7.509 1.00 0.00 C ATOM 324 CE2 PHE A 21 6.441 -12.000 -8.808 1.00 0.00 C ATOM 325 CZ PHE A 21 7.758 -11.593 -8.719 1.00 0.00 C ATOM 0 H PHE A 21 5.731 -10.201 -3.211 1.00 0.00 H new ATOM 0 HA PHE A 21 4.844 -9.486 -5.818 1.00 0.00 H new ATOM 0 HB2 PHE A 21 5.839 -11.809 -4.379 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.462 -12.260 -5.365 1.00 0.00 H new ATOM 0 HD1 PHE A 21 7.854 -10.798 -5.446 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.605 -12.292 -7.762 1.00 0.00 H new ATOM 0 HE1 PHE A 21 9.294 -10.840 -7.437 1.00 0.00 H new ATOM 0 HE2 PHE A 21 6.043 -12.338 -9.753 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.391 -11.613 -9.594 1.00 0.00 H new ATOM 335 N GLY A 22 2.383 -9.500 -5.678 1.00 0.00 N ATOM 336 CA GLY A 22 0.933 -9.549 -5.663 1.00 0.00 C ATOM 337 C GLY A 22 0.322 -8.518 -4.731 1.00 0.00 C ATOM 338 O GLY A 22 -0.840 -8.637 -4.343 1.00 0.00 O ATOM 0 H GLY A 22 2.782 -8.828 -6.333 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.558 -9.387 -6.673 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.610 -10.545 -5.359 1.00 0.00 H new ATOM 342 N TYR A 23 1.104 -7.505 -4.371 1.00 0.00 N ATOM 343 CA TYR A 23 0.630 -6.453 -3.481 1.00 0.00 C ATOM 344 C TYR A 23 1.136 -5.088 -3.937 1.00 0.00 C ATOM 345 O TYR A 23 2.168 -4.988 -4.600 1.00 0.00 O ATOM 346 CB TYR A 23 1.082 -6.727 -2.045 1.00 0.00 C ATOM 347 CG TYR A 23 0.424 -7.938 -1.424 1.00 0.00 C ATOM 348 CD1 TYR A 23 0.783 -9.223 -1.812 1.00 0.00 C ATOM 349 CD2 TYR A 23 -0.558 -7.797 -0.451 1.00 0.00 C ATOM 350 CE1 TYR A 23 0.183 -10.333 -1.248 1.00 0.00 C ATOM 351 CE2 TYR A 23 -1.162 -8.902 0.118 1.00 0.00 C ATOM 352 CZ TYR A 23 -0.789 -10.167 -0.284 1.00 0.00 C ATOM 353 OH TYR A 23 -1.389 -11.269 0.280 1.00 0.00 O ATOM 0 H TYR A 23 2.069 -7.391 -4.682 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.459 -6.446 -3.514 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.163 -6.865 -2.033 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.866 -5.852 -1.432 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.544 -9.357 -2.567 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.854 -6.808 -0.134 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.474 -11.325 -1.561 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.923 -8.775 0.874 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.050 -10.978 0.942 1.00 0.00 H new ATOM 363 N TYR A 24 0.404 -4.039 -3.577 1.00 0.00 N ATOM 364 CA TYR A 24 0.782 -2.680 -3.949 1.00 0.00 C ATOM 365 C TYR A 24 0.594 -1.718 -2.780 1.00 0.00 C ATOM 366 O TYR A 24 0.202 -2.125 -1.686 1.00 0.00 O ATOM 367 CB TYR A 24 -0.037 -2.207 -5.156 1.00 0.00 C ATOM 368 CG TYR A 24 -1.492 -2.627 -5.123 1.00 0.00 C ATOM 369 CD1 TYR A 24 -2.198 -2.694 -3.925 1.00 0.00 C ATOM 370 CD2 TYR A 24 -2.162 -2.955 -6.296 1.00 0.00 C ATOM 371 CE1 TYR A 24 -3.526 -3.077 -3.901 1.00 0.00 C ATOM 372 CE2 TYR A 24 -3.490 -3.337 -6.277 1.00 0.00 C ATOM 373 CZ TYR A 24 -4.167 -3.397 -5.077 1.00 0.00 C ATOM 374 OH TYR A 24 -5.489 -3.778 -5.056 1.00 0.00 O ATOM 0 H TYR A 24 -0.454 -4.103 -3.029 1.00 0.00 H new ATOM 0 HA TYR A 24 1.838 -2.689 -4.219 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.014 -1.120 -5.212 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.421 -2.595 -6.066 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.700 -2.443 -3.000 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.636 -2.911 -7.238 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.059 -3.125 -2.963 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.995 -3.587 -7.198 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.581 -4.613 -4.552 1.00 0.00 H new ATOM 384 N CYS A 25 0.875 -0.442 -3.020 1.00 0.00 N ATOM 385 CA CYS A 25 0.735 0.579 -1.987 1.00 0.00 C ATOM 386 C CYS A 25 -0.432 1.509 -2.297 1.00 0.00 C ATOM 387 O CYS A 25 -0.362 2.327 -3.213 1.00 0.00 O ATOM 388 CB CYS A 25 2.028 1.388 -1.863 1.00 0.00 C ATOM 389 SG CYS A 25 2.098 2.453 -0.387 1.00 0.00 S ATOM 0 H CYS A 25 1.201 -0.090 -3.920 1.00 0.00 H new ATOM 0 HA CYS A 25 0.535 0.078 -1.040 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.874 0.701 -1.843 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.143 2.009 -2.752 1.00 0.00 H new ATOM 394 N ARG A 26 -1.507 1.378 -1.525 1.00 0.00 N ATOM 395 CA ARG A 26 -2.691 2.207 -1.715 1.00 0.00 C ATOM 396 C ARG A 26 -2.735 3.337 -0.692 1.00 0.00 C ATOM 397 O ARG A 26 -2.611 3.104 0.510 1.00 0.00 O ATOM 398 CB ARG A 26 -3.958 1.357 -1.610 1.00 0.00 C ATOM 399 CG ARG A 26 -4.195 0.465 -2.816 1.00 0.00 C ATOM 400 CD ARG A 26 -5.467 -0.354 -2.663 1.00 0.00 C ATOM 401 NE ARG A 26 -6.616 0.479 -2.314 1.00 0.00 N ATOM 402 CZ ARG A 26 -7.293 1.214 -3.193 1.00 0.00 C ATOM 403 NH1 ARG A 26 -6.942 1.220 -4.473 1.00 0.00 N ATOM 404 NH2 ARG A 26 -8.326 1.942 -2.792 1.00 0.00 N ATOM 0 H ARG A 26 -1.582 0.705 -0.762 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.639 2.646 -2.711 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.896 0.736 -0.716 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.817 2.015 -1.481 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -4.262 1.077 -3.715 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -3.344 -0.204 -2.948 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.672 -0.883 -3.594 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.320 -1.111 -1.892 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.917 0.498 -1.340 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -6.150 0.659 -4.787 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -7.464 1.785 -5.142 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.602 1.939 -1.810 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.845 2.505 -3.466 1.00 0.00 H new ATOM 418 N ARG A 27 -2.915 4.561 -1.177 1.00 0.00 N ATOM 419 CA ARG A 27 -2.977 5.727 -0.303 1.00 0.00 C ATOM 420 C ARG A 27 -4.263 5.722 0.518 1.00 0.00 C ATOM 421 O ARG A 27 -5.238 5.064 0.156 1.00 0.00 O ATOM 422 CB ARG A 27 -2.890 7.014 -1.126 1.00 0.00 C ATOM 423 CG ARG A 27 -4.011 7.163 -2.142 1.00 0.00 C ATOM 424 CD ARG A 27 -3.605 8.077 -3.287 1.00 0.00 C ATOM 425 NE ARG A 27 -2.421 7.586 -3.986 1.00 0.00 N ATOM 426 CZ ARG A 27 -2.444 6.607 -4.888 1.00 0.00 C ATOM 427 NH1 ARG A 27 -3.588 6.013 -5.204 1.00 0.00 N ATOM 428 NH2 ARG A 27 -1.320 6.222 -5.477 1.00 0.00 N ATOM 0 H ARG A 27 -3.020 4.771 -2.170 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.129 5.683 0.380 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.907 7.869 -0.451 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.933 7.038 -1.647 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.280 6.183 -2.535 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.898 7.564 -1.651 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.432 8.164 -3.992 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.409 9.077 -2.900 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.523 8.019 -3.771 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.456 6.306 -4.755 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.599 5.264 -5.896 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.438 6.676 -5.239 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.337 5.472 -6.168 1.00 0.00 H new ATOM 442 N ASP A 28 -4.256 6.457 1.625 1.00 0.00 N ATOM 443 CA ASP A 28 -5.422 6.535 2.497 1.00 0.00 C ATOM 444 C ASP A 28 -6.631 7.080 1.743 1.00 0.00 C ATOM 445 O ASP A 28 -7.566 6.343 1.432 1.00 0.00 O ATOM 446 CB ASP A 28 -5.121 7.422 3.707 1.00 0.00 C ATOM 447 CG ASP A 28 -4.328 6.693 4.775 1.00 0.00 C ATOM 448 OD1 ASP A 28 -3.154 6.355 4.517 1.00 0.00 O ATOM 449 OD2 ASP A 28 -4.882 6.461 5.871 1.00 0.00 O ATOM 0 H ASP A 28 -3.456 7.007 1.939 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.655 5.527 2.841 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.564 8.300 3.381 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.058 7.779 4.134 1.00 0.00 H new ATOM 454 N PHE A 29 -6.605 8.377 1.455 1.00 0.00 N ATOM 455 CA PHE A 29 -7.699 9.023 0.738 1.00 0.00 C ATOM 456 C PHE A 29 -7.166 10.070 -0.238 1.00 0.00 C ATOM 457 O PHE A 29 -6.017 10.497 -0.135 1.00 0.00 O ATOM 458 CB PHE A 29 -8.671 9.677 1.724 1.00 0.00 C ATOM 459 CG PHE A 29 -7.995 10.336 2.893 1.00 0.00 C ATOM 460 CD1 PHE A 29 -7.476 11.616 2.779 1.00 0.00 C ATOM 461 CD2 PHE A 29 -7.879 9.675 4.105 1.00 0.00 C ATOM 462 CE1 PHE A 29 -6.854 12.224 3.852 1.00 0.00 C ATOM 463 CE2 PHE A 29 -7.257 10.279 5.182 1.00 0.00 C ATOM 464 CZ PHE A 29 -6.744 11.555 5.056 1.00 0.00 C ATOM 0 H PHE A 29 -5.839 9.001 1.707 1.00 0.00 H new ATOM 0 HA PHE A 29 -8.229 8.258 0.171 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -9.267 10.420 1.194 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -9.362 8.920 2.095 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.559 12.144 1.841 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -8.279 8.677 4.210 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -6.454 13.222 3.750 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -7.172 9.753 6.122 1.00 0.00 H new ATOM 0 HZ PHE A 29 -6.258 12.029 5.896 1.00 0.00 H new ATOM 474 N PRO A 30 -7.999 10.499 -1.203 1.00 0.00 N ATOM 475 CA PRO A 30 -7.604 11.501 -2.199 1.00 0.00 C ATOM 476 C PRO A 30 -6.938 12.719 -1.566 1.00 0.00 C ATOM 477 O PRO A 30 -7.610 13.590 -1.014 1.00 0.00 O ATOM 478 CB PRO A 30 -8.933 11.893 -2.847 1.00 0.00 C ATOM 479 CG PRO A 30 -9.791 10.684 -2.701 1.00 0.00 C ATOM 480 CD PRO A 30 -9.390 10.043 -1.400 1.00 0.00 C ATOM 0 HA PRO A 30 -6.868 11.111 -2.902 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -9.377 12.757 -2.351 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.800 12.161 -3.895 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.847 10.954 -2.693 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.643 9.998 -3.535 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -10.036 10.360 -0.581 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.452 8.956 -1.453 1.00 0.00 H new ATOM 488 N GLY A 31 -5.613 12.769 -1.648 1.00 0.00 N ATOM 489 CA GLY A 31 -4.874 13.880 -1.077 1.00 0.00 C ATOM 490 C GLY A 31 -3.992 13.458 0.082 1.00 0.00 C ATOM 491 O GLY A 31 -3.682 14.263 0.959 1.00 0.00 O ATOM 0 H GLY A 31 -5.037 12.059 -2.100 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -4.257 14.337 -1.851 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.575 14.642 -0.737 1.00 0.00 H new ATOM 495 N SER A 32 -3.586 12.191 0.085 1.00 0.00 N ATOM 496 CA SER A 32 -2.734 11.664 1.144 1.00 0.00 C ATOM 497 C SER A 32 -1.332 11.378 0.619 1.00 0.00 C ATOM 498 O SER A 32 -1.114 11.307 -0.591 1.00 0.00 O ATOM 499 CB SER A 32 -3.344 10.387 1.728 1.00 0.00 C ATOM 500 OG SER A 32 -4.229 10.686 2.794 1.00 0.00 O ATOM 0 H SER A 32 -3.834 11.512 -0.634 1.00 0.00 H new ATOM 0 HA SER A 32 -2.662 12.416 1.930 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.879 9.846 0.948 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.550 9.731 2.084 1.00 0.00 H new ATOM 0 HG SER A 32 -5.068 11.040 2.433 1.00 0.00 H new ATOM 506 N ILE A 33 -0.383 11.214 1.536 1.00 0.00 N ATOM 507 CA ILE A 33 0.998 10.937 1.164 1.00 0.00 C ATOM 508 C ILE A 33 1.413 9.531 1.592 1.00 0.00 C ATOM 509 O ILE A 33 2.241 8.894 0.940 1.00 0.00 O ATOM 510 CB ILE A 33 1.962 11.975 1.778 1.00 0.00 C ATOM 511 CG1 ILE A 33 3.414 11.642 1.419 1.00 0.00 C ATOM 512 CG2 ILE A 33 1.783 12.041 3.288 1.00 0.00 C ATOM 513 CD1 ILE A 33 4.414 12.642 1.958 1.00 0.00 C ATOM 0 H ILE A 33 -0.546 11.268 2.541 1.00 0.00 H new ATOM 0 HA ILE A 33 1.058 11.005 0.078 1.00 0.00 H new ATOM 0 HB ILE A 33 1.724 12.954 1.361 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.658 10.652 1.805 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.510 11.593 0.334 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.470 12.778 3.704 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.758 12.329 3.521 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.992 11.063 3.722 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.421 12.343 1.666 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.196 13.630 1.552 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.346 12.674 3.045 1.00 0.00 H new ATOM 525 N PHE A 34 0.832 9.049 2.688 1.00 0.00 N ATOM 526 CA PHE A 34 1.142 7.716 3.195 1.00 0.00 C ATOM 527 C PHE A 34 -0.085 6.810 3.139 1.00 0.00 C ATOM 528 O PHE A 34 -1.219 7.275 3.258 1.00 0.00 O ATOM 529 CB PHE A 34 1.666 7.792 4.631 1.00 0.00 C ATOM 530 CG PHE A 34 3.120 8.162 4.726 1.00 0.00 C ATOM 531 CD1 PHE A 34 3.610 9.280 4.072 1.00 0.00 C ATOM 532 CD2 PHE A 34 3.996 7.389 5.472 1.00 0.00 C ATOM 533 CE1 PHE A 34 4.947 9.620 4.159 1.00 0.00 C ATOM 534 CE2 PHE A 34 5.334 7.724 5.562 1.00 0.00 C ATOM 535 CZ PHE A 34 5.810 8.841 4.905 1.00 0.00 C ATOM 0 H PHE A 34 0.145 9.561 3.241 1.00 0.00 H new ATOM 0 HA PHE A 34 1.917 7.291 2.557 1.00 0.00 H new ATOM 0 HB2 PHE A 34 1.077 8.523 5.185 1.00 0.00 H new ATOM 0 HB3 PHE A 34 1.513 6.828 5.115 1.00 0.00 H new ATOM 0 HD1 PHE A 34 2.940 9.893 3.487 1.00 0.00 H new ATOM 0 HD2 PHE A 34 3.629 6.515 5.989 1.00 0.00 H new ATOM 0 HE1 PHE A 34 5.317 10.494 3.644 1.00 0.00 H new ATOM 0 HE2 PHE A 34 6.006 7.113 6.146 1.00 0.00 H new ATOM 0 HZ PHE A 34 6.855 9.105 4.974 1.00 0.00 H new ATOM 545 N GLY A 35 0.152 5.514 2.957 1.00 0.00 N ATOM 546 CA GLY A 35 -0.940 4.562 2.888 1.00 0.00 C ATOM 547 C GLY A 35 -0.543 3.189 3.396 1.00 0.00 C ATOM 548 O GLY A 35 0.517 3.027 4.001 1.00 0.00 O ATOM 0 H GLY A 35 1.082 5.107 2.856 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.780 4.934 3.474 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.282 4.480 1.856 1.00 0.00 H new ATOM 552 N THR A 36 -1.395 2.198 3.149 1.00 0.00 N ATOM 553 CA THR A 36 -1.127 0.833 3.584 1.00 0.00 C ATOM 554 C THR A 36 -1.006 -0.106 2.387 1.00 0.00 C ATOM 555 O THR A 36 -1.608 0.127 1.339 1.00 0.00 O ATOM 556 CB THR A 36 -2.235 0.346 4.519 1.00 0.00 C ATOM 557 OG1 THR A 36 -2.691 1.402 5.346 1.00 0.00 O ATOM 558 CG2 THR A 36 -1.801 -0.789 5.421 1.00 0.00 C ATOM 0 H THR A 36 -2.277 2.316 2.650 1.00 0.00 H new ATOM 0 HA THR A 36 -0.179 0.830 4.123 1.00 0.00 H new ATOM 0 HB THR A 36 -3.028 -0.015 3.865 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.401 1.072 5.936 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.634 -1.086 6.058 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.488 -1.638 4.813 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.968 -0.461 6.043 1.00 0.00 H new ATOM 566 N CYS A 37 -0.223 -1.167 2.552 1.00 0.00 N ATOM 567 CA CYS A 37 -0.022 -2.141 1.485 1.00 0.00 C ATOM 568 C CYS A 37 -1.189 -3.122 1.413 1.00 0.00 C ATOM 569 O CYS A 37 -1.590 -3.699 2.424 1.00 0.00 O ATOM 570 CB CYS A 37 1.286 -2.904 1.704 1.00 0.00 C ATOM 571 SG CYS A 37 1.746 -4.001 0.323 1.00 0.00 S ATOM 0 H CYS A 37 0.282 -1.374 3.413 1.00 0.00 H new ATOM 0 HA CYS A 37 0.032 -1.600 0.540 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.090 -2.186 1.868 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.200 -3.499 2.613 1.00 0.00 H new ATOM 576 N SER A 38 -1.729 -3.304 0.212 1.00 0.00 N ATOM 577 CA SER A 38 -2.850 -4.215 0.009 1.00 0.00 C ATOM 578 C SER A 38 -2.574 -5.167 -1.151 1.00 0.00 C ATOM 579 O SER A 38 -1.704 -4.912 -1.983 1.00 0.00 O ATOM 580 CB SER A 38 -4.132 -3.425 -0.259 1.00 0.00 C ATOM 581 OG SER A 38 -4.694 -2.940 0.948 1.00 0.00 O ATOM 0 H SER A 38 -1.409 -2.833 -0.634 1.00 0.00 H new ATOM 0 HA SER A 38 -2.977 -4.805 0.917 1.00 0.00 H new ATOM 0 HB2 SER A 38 -3.915 -2.589 -0.925 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.855 -4.061 -0.770 1.00 0.00 H new ATOM 0 HG SER A 38 -5.511 -2.437 0.749 1.00 0.00 H new ATOM 587 N ARG A 39 -3.323 -6.265 -1.200 1.00 0.00 N ATOM 588 CA ARG A 39 -3.159 -7.255 -2.259 1.00 0.00 C ATOM 589 C ARG A 39 -3.699 -6.730 -3.585 1.00 0.00 C ATOM 590 O ARG A 39 -4.568 -5.858 -3.611 1.00 0.00 O ATOM 591 CB ARG A 39 -3.869 -8.561 -1.888 1.00 0.00 C ATOM 592 CG ARG A 39 -5.257 -8.358 -1.299 1.00 0.00 C ATOM 593 CD ARG A 39 -5.258 -8.545 0.210 1.00 0.00 C ATOM 594 NE ARG A 39 -5.689 -7.337 0.911 1.00 0.00 N ATOM 595 CZ ARG A 39 -6.962 -6.977 1.055 1.00 0.00 C ATOM 596 NH1 ARG A 39 -7.933 -7.725 0.544 1.00 0.00 N ATOM 597 NH2 ARG A 39 -7.266 -5.865 1.709 1.00 0.00 N ATOM 0 H ARG A 39 -4.048 -6.491 -0.520 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.093 -7.450 -2.372 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.950 -9.186 -2.778 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.256 -9.106 -1.170 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -5.613 -7.357 -1.542 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.953 -9.063 -1.754 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -5.918 -9.372 0.472 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -4.257 -8.819 0.542 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.971 -6.734 1.314 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.705 -8.581 0.038 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.907 -7.444 0.658 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -6.524 -5.285 2.102 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -8.242 -5.589 1.819 1.00 0.00 H new ATOM 611 N ARG A 40 -3.179 -7.268 -4.683 1.00 0.00 N ATOM 612 CA ARG A 40 -3.608 -6.854 -6.014 1.00 0.00 C ATOM 613 C ARG A 40 -4.890 -7.572 -6.420 1.00 0.00 C ATOM 614 O ARG A 40 -4.850 -8.609 -7.082 1.00 0.00 O ATOM 615 CB ARG A 40 -2.505 -7.133 -7.038 1.00 0.00 C ATOM 616 CG ARG A 40 -2.358 -6.042 -8.088 1.00 0.00 C ATOM 617 CD ARG A 40 -2.704 -6.546 -9.481 1.00 0.00 C ATOM 618 NE ARG A 40 -1.640 -6.268 -10.444 1.00 0.00 N ATOM 619 CZ ARG A 40 -1.306 -5.044 -10.845 1.00 0.00 C ATOM 620 NH1 ARG A 40 -1.949 -3.983 -10.372 1.00 0.00 N ATOM 621 NH2 ARG A 40 -0.326 -4.879 -11.723 1.00 0.00 N ATOM 0 H ARG A 40 -2.460 -7.992 -4.678 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.807 -5.783 -5.988 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.556 -7.252 -6.514 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.715 -8.079 -7.536 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.006 -5.204 -7.834 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.335 -5.667 -8.081 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -2.887 -7.620 -9.443 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -3.629 -6.077 -9.817 1.00 0.00 H new ATOM 0 HE ARG A 40 -1.124 -7.058 -10.831 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -2.704 -4.103 -9.697 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -1.688 -3.048 -10.684 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.171 -5.690 -12.091 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.070 -3.941 -12.031 1.00 0.00 H new