USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 290 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 9 CYS SG : rot 90:sc= -0.182 USER MOD Set 1.2: A 12 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 21 CYS SG : rot 157:sc= 0.33 USER MOD Set 1.4: A 24 CYS SG : rot -51:sc= 0.188 USER MOD Single : A 7 LYS NZ :NH3+ -131:sc= -1.31 (180deg=-5.02!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 165:sc= -0.555 USER MOD Single : A 16 THR OG1 : rot 42:sc= -0.342 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 157:sc= -0.976 (180deg=-2.23!) USER MOD Single : A 28 THR OG1 : rot -160:sc= -2.69 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 144:sc= -0.188 (180deg=-1.01) USER MOD ----------------------------------------------------------------- ATOM 142 N LYS A 7 5.847 1.932 1.236 1.00 54.34 N ATOM 143 CA LYS A 7 5.257 2.336 -0.035 1.00 2.11 C ATOM 144 C LYS A 7 5.981 3.550 -0.610 1.00 30.24 C ATOM 145 O LYS A 7 6.846 4.135 0.043 1.00 63.10 O ATOM 146 CB LYS A 7 3.771 2.654 0.146 1.00 23.03 C ATOM 147 CG LYS A 7 3.492 3.627 1.279 1.00 44.53 C ATOM 148 CD LYS A 7 2.224 3.257 2.031 1.00 31.31 C ATOM 149 CE LYS A 7 1.010 3.261 1.116 1.00 42.33 C ATOM 150 NZ LYS A 7 -0.231 2.870 1.838 1.00 1.23 N ATOM 0 HA LYS A 7 5.362 1.507 -0.735 1.00 2.11 H new ATOM 0 HB2 LYS A 7 3.381 3.069 -0.783 1.00 23.03 H new ATOM 0 HB3 LYS A 7 3.229 1.727 0.333 1.00 23.03 H new ATOM 0 HG2 LYS A 7 4.336 3.636 1.969 1.00 44.53 H new ATOM 0 HG3 LYS A 7 3.397 4.636 0.878 1.00 44.53 H new ATOM 0 HD2 LYS A 7 2.340 2.270 2.478 1.00 31.31 H new ATOM 0 HD3 LYS A 7 2.067 3.961 2.849 1.00 31.31 H new ATOM 0 HE2 LYS A 7 0.882 4.255 0.687 1.00 42.33 H new ATOM 0 HE3 LYS A 7 1.179 2.575 0.286 1.00 42.33 H new ATOM 0 HZ1 LYS A 7 -0.733 2.139 1.295 1.00 1.23 H new ATOM 0 HZ2 LYS A 7 0.017 2.495 2.776 1.00 1.23 H new ATOM 0 HZ3 LYS A 7 -0.845 3.702 1.949 1.00 1.23 H new ATOM 164 N LYS A 8 5.622 3.924 -1.832 1.00 53.25 N ATOM 165 CA LYS A 8 6.235 5.070 -2.493 1.00 74.34 C ATOM 166 C LYS A 8 5.208 5.829 -3.328 1.00 62.54 C ATOM 167 O LYS A 8 4.261 5.240 -3.850 1.00 43.20 O ATOM 168 CB LYS A 8 7.393 4.612 -3.383 1.00 63.11 C ATOM 169 CG LYS A 8 8.263 5.752 -3.884 1.00 22.32 C ATOM 170 CD LYS A 8 9.214 5.290 -4.975 1.00 33.13 C ATOM 171 CE LYS A 8 8.478 5.010 -6.276 1.00 15.13 C ATOM 172 NZ LYS A 8 9.311 5.334 -7.466 1.00 32.52 N ATOM 0 H LYS A 8 4.909 3.450 -2.386 1.00 53.25 H new ATOM 0 HA LYS A 8 6.619 5.740 -1.723 1.00 74.34 H new ATOM 0 HB2 LYS A 8 8.014 3.911 -2.825 1.00 63.11 H new ATOM 0 HB3 LYS A 8 6.990 4.070 -4.239 1.00 63.11 H new ATOM 0 HG2 LYS A 8 7.630 6.553 -4.267 1.00 22.32 H new ATOM 0 HG3 LYS A 8 8.834 6.167 -3.054 1.00 22.32 H new ATOM 0 HD2 LYS A 8 9.974 6.053 -5.143 1.00 33.13 H new ATOM 0 HD3 LYS A 8 9.733 4.389 -4.649 1.00 33.13 H new ATOM 0 HE2 LYS A 8 8.189 3.960 -6.311 1.00 15.13 H new ATOM 0 HE3 LYS A 8 7.559 5.595 -6.306 1.00 15.13 H new ATOM 0 HZ1 LYS A 8 8.773 5.129 -8.332 1.00 32.52 H new ATOM 0 HZ2 LYS A 8 9.566 6.342 -7.447 1.00 32.52 H new ATOM 0 HZ3 LYS A 8 10.176 4.757 -7.451 1.00 32.52 H new ATOM 186 N CYS A 9 5.404 7.137 -3.451 1.00 63.40 N ATOM 187 CA CYS A 9 4.496 7.977 -4.223 1.00 43.04 C ATOM 188 C CYS A 9 4.657 7.722 -5.718 1.00 74.52 C ATOM 189 O CYS A 9 5.717 7.952 -6.302 1.00 33.43 O ATOM 190 CB CYS A 9 4.748 9.455 -3.916 1.00 73.42 C ATOM 191 SG CYS A 9 3.575 10.583 -4.704 1.00 35.12 S ATOM 0 H CYS A 9 6.184 7.639 -3.026 1.00 63.40 H new ATOM 0 HA CYS A 9 3.475 7.723 -3.937 1.00 43.04 H new ATOM 0 HB2 CYS A 9 4.709 9.603 -2.837 1.00 73.42 H new ATOM 0 HB3 CYS A 9 5.757 9.715 -4.237 1.00 73.42 H new ATOM 0 HG CYS A 9 2.559 10.774 -3.915 1.00 35.12 H new ATOM 196 N PRO A 10 3.583 7.233 -6.355 1.00 55.34 N ATOM 197 CA PRO A 10 3.581 6.934 -7.789 1.00 50.14 C ATOM 198 C PRO A 10 3.635 8.196 -8.644 1.00 71.45 C ATOM 199 O PRO A 10 3.747 8.125 -9.869 1.00 32.50 O ATOM 200 CB PRO A 10 2.251 6.204 -7.998 1.00 63.42 C ATOM 201 CG PRO A 10 1.377 6.688 -6.894 1.00 54.41 C ATOM 202 CD PRO A 10 2.287 6.935 -5.722 1.00 44.54 C ATOM 0 HA PRO A 10 4.454 6.352 -8.085 1.00 50.14 H new ATOM 0 HB2 PRO A 10 1.822 6.434 -8.973 1.00 63.42 H new ATOM 0 HB3 PRO A 10 2.382 5.123 -7.955 1.00 63.42 H new ATOM 0 HG2 PRO A 10 0.855 7.601 -7.181 1.00 54.41 H new ATOM 0 HG3 PRO A 10 0.615 5.949 -6.647 1.00 54.41 H new ATOM 0 HD2 PRO A 10 1.938 7.767 -5.110 1.00 44.54 H new ATOM 0 HD3 PRO A 10 2.349 6.064 -5.070 1.00 44.54 H new ATOM 210 N LYS A 11 3.555 9.351 -7.993 1.00 70.10 N ATOM 211 CA LYS A 11 3.597 10.629 -8.693 1.00 10.15 C ATOM 212 C LYS A 11 5.013 11.198 -8.702 1.00 51.22 C ATOM 213 O LYS A 11 5.494 11.673 -9.731 1.00 42.34 O ATOM 214 CB LYS A 11 2.641 11.626 -8.033 1.00 63.14 C ATOM 215 CG LYS A 11 1.442 11.980 -8.897 1.00 11.22 C ATOM 216 CD LYS A 11 0.444 10.836 -8.961 1.00 61.23 C ATOM 217 CE LYS A 11 0.395 10.217 -10.349 1.00 73.20 C ATOM 218 NZ LYS A 11 -0.585 10.909 -11.232 1.00 13.43 N ATOM 0 H LYS A 11 3.461 9.428 -6.980 1.00 70.10 H new ATOM 0 HA LYS A 11 3.284 10.461 -9.724 1.00 10.15 H new ATOM 0 HB2 LYS A 11 2.288 11.209 -7.090 1.00 63.14 H new ATOM 0 HB3 LYS A 11 3.188 12.538 -7.794 1.00 63.14 H new ATOM 0 HG2 LYS A 11 0.953 12.868 -8.497 1.00 11.22 H new ATOM 0 HG3 LYS A 11 1.778 12.228 -9.904 1.00 11.22 H new ATOM 0 HD2 LYS A 11 0.715 10.074 -8.231 1.00 61.23 H new ATOM 0 HD3 LYS A 11 -0.547 11.200 -8.689 1.00 61.23 H new ATOM 0 HE2 LYS A 11 1.386 10.261 -10.801 1.00 73.20 H new ATOM 0 HE3 LYS A 11 0.129 9.163 -10.267 1.00 73.20 H new ATOM 0 HZ1 LYS A 11 -0.588 10.457 -12.169 1.00 13.43 H new ATOM 0 HZ2 LYS A 11 -1.535 10.845 -10.814 1.00 13.43 H new ATOM 0 HZ3 LYS A 11 -0.317 11.909 -11.331 1.00 13.43 H new ATOM 232 N CYS A 12 5.675 11.145 -7.551 1.00 74.13 N ATOM 233 CA CYS A 12 7.036 11.653 -7.429 1.00 1.32 C ATOM 234 C CYS A 12 8.034 10.509 -7.283 1.00 73.05 C ATOM 235 O CYS A 12 8.979 10.393 -8.062 1.00 53.23 O ATOM 236 CB CYS A 12 7.144 12.595 -6.228 1.00 44.41 C ATOM 237 SG CYS A 12 5.744 13.725 -6.048 1.00 30.10 S ATOM 0 H CYS A 12 5.291 10.756 -6.690 1.00 74.13 H new ATOM 0 HA CYS A 12 7.274 12.204 -8.339 1.00 1.32 H new ATOM 0 HB2 CYS A 12 7.235 11.999 -5.320 1.00 44.41 H new ATOM 0 HB3 CYS A 12 8.059 13.179 -6.319 1.00 44.41 H new ATOM 0 HG CYS A 12 5.926 14.479 -5.004 1.00 30.10 H new ATOM 242 N GLY A 13 7.817 9.666 -6.278 1.00 22.05 N ATOM 243 CA GLY A 13 8.706 8.542 -6.047 1.00 23.41 C ATOM 244 C GLY A 13 9.377 8.603 -4.690 1.00 25.20 C ATOM 245 O GLY A 13 10.531 8.198 -4.540 1.00 21.10 O ATOM 0 H GLY A 13 7.042 9.741 -5.620 1.00 22.05 H new ATOM 0 HA2 GLY A 13 8.141 7.613 -6.128 1.00 23.41 H new ATOM 0 HA3 GLY A 13 9.469 8.520 -6.825 1.00 23.41 H new ATOM 249 N LEU A 14 8.656 9.112 -3.697 1.00 55.13 N ATOM 250 CA LEU A 14 9.189 9.226 -2.344 1.00 53.04 C ATOM 251 C LEU A 14 8.717 8.065 -1.473 1.00 63.55 C ATOM 252 O LEU A 14 7.524 7.768 -1.410 1.00 52.43 O ATOM 253 CB LEU A 14 8.762 10.555 -1.717 1.00 74.22 C ATOM 254 CG LEU A 14 8.748 10.602 -0.189 1.00 22.14 C ATOM 255 CD1 LEU A 14 10.141 10.344 0.365 1.00 0.03 C ATOM 256 CD2 LEU A 14 8.218 11.943 0.297 1.00 11.44 C ATOM 0 H LEU A 14 7.700 9.452 -3.803 1.00 55.13 H new ATOM 0 HA LEU A 14 10.277 9.192 -2.404 1.00 53.04 H new ATOM 0 HB2 LEU A 14 9.431 11.336 -2.078 1.00 74.22 H new ATOM 0 HB3 LEU A 14 7.763 10.799 -2.077 1.00 74.22 H new ATOM 0 HG LEU A 14 8.084 9.818 0.175 1.00 22.14 H new ATOM 0 HD11 LEU A 14 10.112 10.381 1.454 1.00 0.03 H new ATOM 0 HD12 LEU A 14 10.484 9.360 0.045 1.00 0.03 H new ATOM 0 HD13 LEU A 14 10.827 11.106 -0.006 1.00 0.03 H new ATOM 0 HD21 LEU A 14 8.215 11.960 1.387 1.00 11.44 H new ATOM 0 HD22 LEU A 14 8.857 12.744 -0.076 1.00 11.44 H new ATOM 0 HD23 LEU A 14 7.202 12.088 -0.071 1.00 11.44 H new ATOM 268 N TYR A 15 9.661 7.416 -0.801 1.00 73.33 N ATOM 269 CA TYR A 15 9.342 6.288 0.066 1.00 71.42 C ATOM 270 C TYR A 15 8.861 6.769 1.431 1.00 10.00 C ATOM 271 O TYR A 15 9.332 7.783 1.947 1.00 34.21 O ATOM 272 CB TYR A 15 10.566 5.384 0.232 1.00 13.35 C ATOM 273 CG TYR A 15 10.550 4.170 -0.668 1.00 42.43 C ATOM 274 CD1 TYR A 15 11.106 4.219 -1.940 1.00 62.44 C ATOM 275 CD2 TYR A 15 9.978 2.975 -0.248 1.00 44.13 C ATOM 276 CE1 TYR A 15 11.094 3.113 -2.768 1.00 75.03 C ATOM 277 CE2 TYR A 15 9.962 1.864 -1.069 1.00 65.10 C ATOM 278 CZ TYR A 15 10.521 1.938 -2.328 1.00 35.41 C ATOM 279 OH TYR A 15 10.506 0.834 -3.148 1.00 32.51 O ATOM 0 H TYR A 15 10.653 7.651 -0.840 1.00 73.33 H new ATOM 0 HA TYR A 15 8.539 5.718 -0.401 1.00 71.42 H new ATOM 0 HB2 TYR A 15 11.466 5.964 0.029 1.00 13.35 H new ATOM 0 HB3 TYR A 15 10.626 5.056 1.270 1.00 13.35 H new ATOM 0 HD1 TYR A 15 11.555 5.137 -2.288 1.00 62.44 H new ATOM 0 HD2 TYR A 15 9.539 2.914 0.737 1.00 44.13 H new ATOM 0 HE1 TYR A 15 11.531 3.168 -3.754 1.00 75.03 H new ATOM 0 HE2 TYR A 15 9.514 0.943 -0.727 1.00 65.10 H new ATOM 0 HH TYR A 15 10.292 0.037 -2.620 1.00 32.51 H new ATOM 289 N THR A 16 7.918 6.033 2.013 1.00 64.24 N ATOM 290 CA THR A 16 7.372 6.383 3.317 1.00 45.41 C ATOM 291 C THR A 16 6.382 5.329 3.800 1.00 20.01 C ATOM 292 O THR A 16 6.135 4.336 3.116 1.00 32.40 O ATOM 293 CB THR A 16 6.668 7.754 3.282 1.00 11.13 C ATOM 294 OG1 THR A 16 6.305 8.153 4.609 1.00 72.32 O ATOM 295 CG2 THR A 16 5.425 7.701 2.405 1.00 22.12 C ATOM 0 H THR A 16 7.517 5.191 1.600 1.00 64.24 H new ATOM 0 HA THR A 16 8.213 6.432 4.009 1.00 45.41 H new ATOM 0 HB THR A 16 7.360 8.483 2.861 1.00 11.13 H new ATOM 0 HG1 THR A 16 7.038 7.945 5.225 1.00 72.32 H new ATOM 0 HG21 THR A 16 4.945 8.679 2.395 1.00 22.12 H new ATOM 0 HG22 THR A 16 5.708 7.426 1.389 1.00 22.12 H new ATOM 0 HG23 THR A 16 4.731 6.960 2.802 1.00 22.12 H new ATOM 303 N LEU A 17 5.818 5.552 4.982 1.00 72.10 N ATOM 304 CA LEU A 17 4.854 4.620 5.556 1.00 32.53 C ATOM 305 C LEU A 17 3.582 5.346 5.983 1.00 31.20 C ATOM 306 O LEU A 17 2.648 4.733 6.499 1.00 1.45 O ATOM 307 CB LEU A 17 5.468 3.895 6.756 1.00 55.32 C ATOM 308 CG LEU A 17 6.753 3.113 6.482 1.00 41.01 C ATOM 309 CD1 LEU A 17 7.809 3.438 7.527 1.00 55.42 C ATOM 310 CD2 LEU A 17 6.472 1.618 6.452 1.00 72.50 C ATOM 0 H LEU A 17 6.011 6.369 5.561 1.00 72.10 H new ATOM 0 HA LEU A 17 4.594 3.888 4.791 1.00 32.53 H new ATOM 0 HB2 LEU A 17 5.673 4.631 7.534 1.00 55.32 H new ATOM 0 HB3 LEU A 17 4.725 3.205 7.157 1.00 55.32 H new ATOM 0 HG LEU A 17 7.135 3.410 5.505 1.00 41.01 H new ATOM 0 HD11 LEU A 17 8.716 2.872 7.316 1.00 55.42 H new ATOM 0 HD12 LEU A 17 8.032 4.505 7.500 1.00 55.42 H new ATOM 0 HD13 LEU A 17 7.437 3.170 8.516 1.00 55.42 H new ATOM 0 HD21 LEU A 17 7.398 1.078 6.256 1.00 72.50 H new ATOM 0 HD22 LEU A 17 6.066 1.305 7.414 1.00 72.50 H new ATOM 0 HD23 LEU A 17 5.750 1.399 5.665 1.00 72.50 H new ATOM 322 N LYS A 18 3.553 6.656 5.763 1.00 64.12 N ATOM 323 CA LYS A 18 2.396 7.467 6.121 1.00 62.12 C ATOM 324 C LYS A 18 1.274 7.293 5.103 1.00 51.03 C ATOM 325 O LYS A 18 0.187 7.848 5.263 1.00 71.13 O ATOM 326 CB LYS A 18 2.790 8.943 6.213 1.00 33.13 C ATOM 327 CG LYS A 18 4.074 9.182 6.989 1.00 11.34 C ATOM 328 CD LYS A 18 4.389 10.664 7.103 1.00 14.32 C ATOM 329 CE LYS A 18 3.313 11.405 7.883 1.00 35.21 C ATOM 330 NZ LYS A 18 3.861 12.592 8.594 1.00 43.41 N ATOM 0 H LYS A 18 4.319 7.179 5.338 1.00 64.12 H new ATOM 0 HA LYS A 18 2.036 7.132 7.094 1.00 62.12 H new ATOM 0 HB2 LYS A 18 2.904 9.344 5.206 1.00 33.13 H new ATOM 0 HB3 LYS A 18 1.980 9.498 6.687 1.00 33.13 H new ATOM 0 HG2 LYS A 18 3.983 8.751 7.986 1.00 11.34 H new ATOM 0 HG3 LYS A 18 4.900 8.671 6.494 1.00 11.34 H new ATOM 0 HD2 LYS A 18 5.352 10.795 7.596 1.00 14.32 H new ATOM 0 HD3 LYS A 18 4.479 11.095 6.106 1.00 14.32 H new ATOM 0 HE2 LYS A 18 2.524 11.722 7.201 1.00 35.21 H new ATOM 0 HE3 LYS A 18 2.857 10.728 8.605 1.00 35.21 H new ATOM 0 HZ1 LYS A 18 3.097 13.069 9.113 1.00 43.41 H new ATOM 0 HZ2 LYS A 18 4.596 12.287 9.263 1.00 43.41 H new ATOM 0 HZ3 LYS A 18 4.274 13.251 7.903 1.00 43.41 H new ATOM 344 N GLU A 19 1.544 6.517 4.057 1.00 1.14 N ATOM 345 CA GLU A 19 0.555 6.270 3.014 1.00 21.41 C ATOM 346 C GLU A 19 0.221 7.556 2.266 1.00 42.43 C ATOM 347 O GLU A 19 -0.702 7.592 1.451 1.00 12.03 O ATOM 348 CB GLU A 19 -0.717 5.673 3.618 1.00 53.51 C ATOM 349 CG GLU A 19 -0.461 4.479 4.522 1.00 74.41 C ATOM 350 CD GLU A 19 -1.571 3.448 4.455 1.00 34.44 C ATOM 351 OE1 GLU A 19 -2.746 3.848 4.325 1.00 34.03 O ATOM 352 OE2 GLU A 19 -1.263 2.239 4.534 1.00 1.12 O ATOM 0 H GLU A 19 2.438 6.049 3.910 1.00 1.14 H new ATOM 0 HA GLU A 19 0.981 5.559 2.306 1.00 21.41 H new ATOM 0 HB2 GLU A 19 -1.235 6.445 4.188 1.00 53.51 H new ATOM 0 HB3 GLU A 19 -1.384 5.370 2.811 1.00 53.51 H new ATOM 0 HG2 GLU A 19 0.482 4.011 4.241 1.00 74.41 H new ATOM 0 HG3 GLU A 19 -0.352 4.823 5.550 1.00 74.41 H new ATOM 359 N ILE A 20 0.977 8.612 2.548 1.00 33.24 N ATOM 360 CA ILE A 20 0.763 9.901 1.902 1.00 54.23 C ATOM 361 C ILE A 20 2.088 10.584 1.585 1.00 5.22 C ATOM 362 O ILE A 20 3.046 10.493 2.355 1.00 52.52 O ATOM 363 CB ILE A 20 -0.088 10.836 2.781 1.00 43.12 C ATOM 364 CG1 ILE A 20 -1.443 10.193 3.086 1.00 12.13 C ATOM 365 CG2 ILE A 20 -0.277 12.181 2.094 1.00 61.10 C ATOM 366 CD1 ILE A 20 -2.413 10.249 1.927 1.00 31.54 C ATOM 0 H ILE A 20 1.744 8.600 3.220 1.00 33.24 H new ATOM 0 HA ILE A 20 0.229 9.704 0.973 1.00 54.23 H new ATOM 0 HB ILE A 20 0.435 11.000 3.723 1.00 43.12 H new ATOM 0 HG12 ILE A 20 -1.287 9.152 3.368 1.00 12.13 H new ATOM 0 HG13 ILE A 20 -1.888 10.693 3.946 1.00 12.13 H new ATOM 0 HG21 ILE A 20 -0.881 12.831 2.727 1.00 61.10 H new ATOM 0 HG22 ILE A 20 0.696 12.642 1.923 1.00 61.10 H new ATOM 0 HG23 ILE A 20 -0.782 12.034 1.139 1.00 61.10 H new ATOM 0 HD11 ILE A 20 -3.351 9.775 2.215 1.00 31.54 H new ATOM 0 HD12 ILE A 20 -2.599 11.289 1.658 1.00 31.54 H new ATOM 0 HD13 ILE A 20 -1.988 9.724 1.072 1.00 31.54 H new ATOM 378 N CYS A 21 2.136 11.271 0.449 1.00 22.21 N ATOM 379 CA CYS A 21 3.344 11.973 0.029 1.00 11.24 C ATOM 380 C CYS A 21 3.383 13.383 0.609 1.00 2.14 C ATOM 381 O CYS A 21 2.594 14.254 0.243 1.00 72.21 O ATOM 382 CB CYS A 21 3.421 12.034 -1.497 1.00 33.12 C ATOM 383 SG CYS A 21 4.872 12.907 -2.129 1.00 11.41 S ATOM 0 H CYS A 21 1.352 11.357 -0.198 1.00 22.21 H new ATOM 0 HA CYS A 21 4.204 11.420 0.406 1.00 11.24 H new ATOM 0 HB2 CYS A 21 3.422 11.018 -1.891 1.00 33.12 H new ATOM 0 HB3 CYS A 21 2.523 12.522 -1.876 1.00 33.12 H new ATOM 0 HG CYS A 21 5.122 12.512 -3.342 1.00 11.41 H new ATOM 388 N PRO A 22 4.322 13.615 1.539 1.00 61.22 N ATOM 389 CA PRO A 22 4.486 14.918 2.191 1.00 54.40 C ATOM 390 C PRO A 22 5.026 15.978 1.239 1.00 23.32 C ATOM 391 O PRO A 22 5.110 17.156 1.587 1.00 52.20 O ATOM 392 CB PRO A 22 5.497 14.633 3.304 1.00 13.11 C ATOM 393 CG PRO A 22 6.265 13.450 2.825 1.00 52.54 C ATOM 394 CD PRO A 22 5.297 12.623 2.025 1.00 0.43 C ATOM 0 HA PRO A 22 3.537 15.316 2.551 1.00 54.40 H new ATOM 0 HB2 PRO A 22 6.152 15.488 3.473 1.00 13.11 H new ATOM 0 HB3 PRO A 22 4.996 14.424 4.249 1.00 13.11 H new ATOM 0 HG2 PRO A 22 7.114 13.757 2.214 1.00 52.54 H new ATOM 0 HG3 PRO A 22 6.666 12.880 3.663 1.00 52.54 H new ATOM 0 HD2 PRO A 22 5.792 12.109 1.201 1.00 0.43 H new ATOM 0 HD3 PRO A 22 4.820 11.858 2.637 1.00 0.43 H new ATOM 402 N LYS A 23 5.393 15.554 0.034 1.00 13.22 N ATOM 403 CA LYS A 23 5.925 16.467 -0.971 1.00 12.23 C ATOM 404 C LYS A 23 4.797 17.177 -1.712 1.00 5.40 C ATOM 405 O LYS A 23 4.709 18.406 -1.698 1.00 75.54 O ATOM 406 CB LYS A 23 6.805 15.707 -1.965 1.00 50.14 C ATOM 407 CG LYS A 23 8.176 16.329 -2.164 1.00 31.14 C ATOM 408 CD LYS A 23 9.175 15.317 -2.701 1.00 4.42 C ATOM 409 CE LYS A 23 9.380 15.479 -4.200 1.00 3.21 C ATOM 410 NZ LYS A 23 10.583 14.742 -4.677 1.00 60.35 N ATOM 0 H LYS A 23 5.332 14.582 -0.270 1.00 13.22 H new ATOM 0 HA LYS A 23 6.529 17.217 -0.461 1.00 12.23 H new ATOM 0 HB2 LYS A 23 6.928 14.681 -1.618 1.00 50.14 H new ATOM 0 HB3 LYS A 23 6.294 15.659 -2.927 1.00 50.14 H new ATOM 0 HG2 LYS A 23 8.099 17.168 -2.856 1.00 31.14 H new ATOM 0 HG3 LYS A 23 8.536 16.729 -1.216 1.00 31.14 H new ATOM 0 HD2 LYS A 23 10.129 15.437 -2.187 1.00 4.42 H new ATOM 0 HD3 LYS A 23 8.823 14.308 -2.488 1.00 4.42 H new ATOM 0 HE2 LYS A 23 8.498 15.116 -4.729 1.00 3.21 H new ATOM 0 HE3 LYS A 23 9.483 16.537 -4.440 1.00 3.21 H new ATOM 0 HZ1 LYS A 23 10.689 14.877 -5.703 1.00 60.35 H new ATOM 0 HZ2 LYS A 23 11.428 15.105 -4.191 1.00 60.35 H new ATOM 0 HZ3 LYS A 23 10.474 13.729 -4.471 1.00 60.35 H new ATOM 424 N CYS A 24 3.936 16.398 -2.356 1.00 31.32 N ATOM 425 CA CYS A 24 2.813 16.952 -3.103 1.00 41.40 C ATOM 426 C CYS A 24 1.507 16.768 -2.336 1.00 45.05 C ATOM 427 O CYS A 24 0.632 17.634 -2.363 1.00 24.12 O ATOM 428 CB CYS A 24 2.709 16.288 -4.477 1.00 42.44 C ATOM 429 SG CYS A 24 2.417 14.505 -4.416 1.00 23.23 S ATOM 0 H CYS A 24 3.994 15.380 -2.376 1.00 31.32 H new ATOM 0 HA CYS A 24 2.989 18.019 -3.236 1.00 41.40 H new ATOM 0 HB2 CYS A 24 1.900 16.759 -5.036 1.00 42.44 H new ATOM 0 HB3 CYS A 24 3.629 16.476 -5.030 1.00 42.44 H new ATOM 0 HG CYS A 24 3.293 13.948 -3.633 1.00 23.23 H new ATOM 434 N GLY A 25 1.381 15.635 -1.654 1.00 71.04 N ATOM 435 CA GLY A 25 0.178 15.357 -0.892 1.00 20.15 C ATOM 436 C GLY A 25 -0.691 14.301 -1.544 1.00 72.22 C ATOM 437 O GLY A 25 -1.911 14.304 -1.380 1.00 4.12 O ATOM 0 H GLY A 25 2.091 14.904 -1.615 1.00 71.04 H new ATOM 0 HA2 GLY A 25 0.454 15.028 0.110 1.00 20.15 H new ATOM 0 HA3 GLY A 25 -0.397 16.276 -0.778 1.00 20.15 H new ATOM 441 N GLU A 26 -0.063 13.396 -2.288 1.00 33.00 N ATOM 442 CA GLU A 26 -0.789 12.331 -2.969 1.00 55.31 C ATOM 443 C GLU A 26 -0.537 10.983 -2.297 1.00 45.25 C ATOM 444 O GLU A 26 0.585 10.680 -1.891 1.00 70.44 O ATOM 445 CB GLU A 26 -0.378 12.263 -4.442 1.00 2.41 C ATOM 446 CG GLU A 26 -0.978 11.085 -5.188 1.00 52.04 C ATOM 447 CD GLU A 26 -2.461 10.917 -4.919 1.00 21.42 C ATOM 448 OE1 GLU A 26 -3.181 11.936 -4.906 1.00 41.03 O ATOM 449 OE2 GLU A 26 -2.901 9.765 -4.720 1.00 21.43 O ATOM 0 H GLU A 26 0.946 13.379 -2.434 1.00 33.00 H new ATOM 0 HA GLU A 26 -1.854 12.556 -2.906 1.00 55.31 H new ATOM 0 HB2 GLU A 26 -0.678 13.187 -4.937 1.00 2.41 H new ATOM 0 HB3 GLU A 26 0.709 12.206 -4.505 1.00 2.41 H new ATOM 0 HG2 GLU A 26 -0.820 11.219 -6.258 1.00 52.04 H new ATOM 0 HG3 GLU A 26 -0.455 10.173 -4.900 1.00 52.04 H new ATOM 456 N LYS A 27 -1.589 10.180 -2.183 1.00 60.22 N ATOM 457 CA LYS A 27 -1.483 8.865 -1.563 1.00 11.24 C ATOM 458 C LYS A 27 -0.354 8.056 -2.190 1.00 71.43 C ATOM 459 O LYS A 27 -0.158 8.081 -3.406 1.00 52.10 O ATOM 460 CB LYS A 27 -2.806 8.107 -1.699 1.00 34.31 C ATOM 461 CG LYS A 27 -3.712 8.242 -0.487 1.00 60.01 C ATOM 462 CD LYS A 27 -4.547 9.509 -0.554 1.00 5.22 C ATOM 463 CE LYS A 27 -5.835 9.372 0.243 1.00 62.12 C ATOM 464 NZ LYS A 27 -5.686 9.885 1.632 1.00 1.22 N ATOM 0 H LYS A 27 -2.525 10.417 -2.512 1.00 60.22 H new ATOM 0 HA LYS A 27 -1.259 9.007 -0.506 1.00 11.24 H new ATOM 0 HB2 LYS A 27 -3.335 8.471 -2.580 1.00 34.31 H new ATOM 0 HB3 LYS A 27 -2.594 7.051 -1.868 1.00 34.31 H new ATOM 0 HG2 LYS A 27 -4.369 7.375 -0.425 1.00 60.01 H new ATOM 0 HG3 LYS A 27 -3.108 8.250 0.421 1.00 60.01 H new ATOM 0 HD2 LYS A 27 -3.968 10.348 -0.169 1.00 5.22 H new ATOM 0 HD3 LYS A 27 -4.784 9.735 -1.594 1.00 5.22 H new ATOM 0 HE2 LYS A 27 -6.633 9.916 -0.261 1.00 62.12 H new ATOM 0 HE3 LYS A 27 -6.133 8.324 0.273 1.00 62.12 H new ATOM 0 HZ1 LYS A 27 -6.621 10.140 2.010 1.00 1.22 H new ATOM 0 HZ2 LYS A 27 -5.260 9.149 2.230 1.00 1.22 H new ATOM 0 HZ3 LYS A 27 -5.073 10.725 1.628 1.00 1.22 H new ATOM 478 N THR A 28 0.387 7.334 -1.354 1.00 65.15 N ATOM 479 CA THR A 28 1.497 6.517 -1.828 1.00 71.11 C ATOM 480 C THR A 28 1.038 5.099 -2.149 1.00 21.23 C ATOM 481 O THR A 28 0.044 4.620 -1.604 1.00 33.10 O ATOM 482 CB THR A 28 2.632 6.454 -0.789 1.00 31.41 C ATOM 483 OG1 THR A 28 2.085 6.467 0.535 1.00 63.50 O ATOM 484 CG2 THR A 28 3.588 7.625 -0.960 1.00 10.22 C ATOM 0 H THR A 28 0.238 7.299 -0.346 1.00 65.15 H new ATOM 0 HA THR A 28 1.872 6.989 -2.736 1.00 71.11 H new ATOM 0 HB THR A 28 3.186 5.528 -0.944 1.00 31.41 H new ATOM 0 HG1 THR A 28 2.777 6.743 1.172 1.00 63.50 H new ATOM 0 HG21 THR A 28 4.381 7.559 -0.215 1.00 10.22 H new ATOM 0 HG22 THR A 28 4.024 7.596 -1.958 1.00 10.22 H new ATOM 0 HG23 THR A 28 3.044 8.561 -0.829 1.00 10.22 H new ATOM 492 N VAL A 29 1.768 4.432 -3.037 1.00 71.52 N ATOM 493 CA VAL A 29 1.437 3.068 -3.428 1.00 55.24 C ATOM 494 C VAL A 29 2.671 2.173 -3.406 1.00 1.23 C ATOM 495 O VAL A 29 3.797 2.650 -3.556 1.00 14.02 O ATOM 496 CB VAL A 29 0.810 3.024 -4.835 1.00 21.10 C ATOM 497 CG1 VAL A 29 -0.400 3.941 -4.909 1.00 43.05 C ATOM 498 CG2 VAL A 29 1.841 3.401 -5.889 1.00 13.02 C ATOM 0 H VAL A 29 2.593 4.815 -3.499 1.00 71.52 H new ATOM 0 HA VAL A 29 0.712 2.699 -2.702 1.00 55.24 H new ATOM 0 HB VAL A 29 0.476 2.006 -5.034 1.00 21.10 H new ATOM 0 HG11 VAL A 29 -0.829 3.897 -5.910 1.00 43.05 H new ATOM 0 HG12 VAL A 29 -1.145 3.621 -4.180 1.00 43.05 H new ATOM 0 HG13 VAL A 29 -0.095 4.964 -4.690 1.00 43.05 H new ATOM 0 HG21 VAL A 29 1.382 3.365 -6.877 1.00 13.02 H new ATOM 0 HG22 VAL A 29 2.207 4.409 -5.696 1.00 13.02 H new ATOM 0 HG23 VAL A 29 2.674 2.699 -5.850 1.00 13.02 H new ATOM 508 N ILE A 30 2.453 0.876 -3.218 1.00 61.20 N ATOM 509 CA ILE A 30 3.548 -0.085 -3.178 1.00 45.22 C ATOM 510 C ILE A 30 4.289 -0.131 -4.511 1.00 51.31 C ATOM 511 O ILE A 30 3.756 -0.571 -5.530 1.00 42.31 O ATOM 512 CB ILE A 30 3.043 -1.499 -2.834 1.00 64.42 C ATOM 513 CG1 ILE A 30 2.151 -1.458 -1.592 1.00 44.15 C ATOM 514 CG2 ILE A 30 4.218 -2.441 -2.619 1.00 34.01 C ATOM 515 CD1 ILE A 30 2.831 -0.859 -0.380 1.00 55.23 C ATOM 0 H ILE A 30 1.528 0.466 -3.091 1.00 61.20 H new ATOM 0 HA ILE A 30 4.232 0.248 -2.397 1.00 45.22 H new ATOM 0 HB ILE A 30 2.451 -1.872 -3.670 1.00 64.42 H new ATOM 0 HG12 ILE A 30 1.254 -0.881 -1.818 1.00 44.15 H new ATOM 0 HG13 ILE A 30 1.827 -2.471 -1.353 1.00 44.15 H new ATOM 0 HG21 ILE A 30 3.846 -3.437 -2.377 1.00 34.01 H new ATOM 0 HG22 ILE A 30 4.817 -2.489 -3.528 1.00 34.01 H new ATOM 0 HG23 ILE A 30 4.833 -2.074 -1.798 1.00 34.01 H new ATOM 0 HD11 ILE A 30 2.140 -0.862 0.463 1.00 55.23 H new ATOM 0 HD12 ILE A 30 3.713 -1.449 -0.129 1.00 55.23 H new ATOM 0 HD13 ILE A 30 3.131 0.166 -0.600 1.00 55.23 H new ATOM 527 N PRO A 31 5.547 0.333 -4.504 1.00 61.21 N ATOM 528 CA PRO A 31 6.389 0.353 -5.704 1.00 43.15 C ATOM 529 C PRO A 31 6.803 -1.047 -6.146 1.00 52.41 C ATOM 530 O PRO A 31 7.354 -1.230 -7.231 1.00 45.14 O ATOM 531 CB PRO A 31 7.613 1.159 -5.265 1.00 30.13 C ATOM 532 CG PRO A 31 7.673 0.983 -3.787 1.00 14.41 C ATOM 533 CD PRO A 31 6.246 0.873 -3.326 1.00 54.34 C ATOM 0 HA PRO A 31 5.867 0.778 -6.561 1.00 43.15 H new ATOM 0 HB2 PRO A 31 8.521 0.793 -5.744 1.00 30.13 H new ATOM 0 HB3 PRO A 31 7.512 2.210 -5.535 1.00 30.13 H new ATOM 0 HG2 PRO A 31 8.239 0.089 -3.523 1.00 14.41 H new ATOM 0 HG3 PRO A 31 8.172 1.828 -3.313 1.00 14.41 H new ATOM 0 HD2 PRO A 31 6.152 0.211 -2.465 1.00 54.34 H new ATOM 0 HD3 PRO A 31 5.844 1.842 -3.029 1.00 54.34 H new ATOM 714 N TRP A 42 8.097 -19.302 -7.374 1.00 43.32 N ATOM 715 CA TRP A 42 9.212 -19.152 -8.301 1.00 35.10 C ATOM 716 C TRP A 42 10.442 -18.600 -7.589 1.00 74.42 C ATOM 717 O TRP A 42 11.348 -18.062 -8.224 1.00 32.35 O ATOM 718 CB TRP A 42 8.821 -18.233 -9.458 1.00 45.13 C ATOM 719 CG TRP A 42 7.786 -18.826 -10.366 1.00 32.31 C ATOM 720 CD1 TRP A 42 6.608 -18.253 -10.751 1.00 14.31 C ATOM 721 CD2 TRP A 42 7.838 -20.109 -11.001 1.00 10.14 C ATOM 722 NE1 TRP A 42 5.924 -19.103 -11.586 1.00 50.15 N ATOM 723 CE2 TRP A 42 6.657 -20.247 -11.756 1.00 24.04 C ATOM 724 CE3 TRP A 42 8.767 -21.152 -11.006 1.00 1.11 C ATOM 725 CZ2 TRP A 42 6.383 -21.388 -12.506 1.00 0.32 C ATOM 726 CZ3 TRP A 42 8.493 -22.283 -11.750 1.00 73.51 C ATOM 727 CH2 TRP A 42 7.310 -22.394 -12.493 1.00 2.33 C ATOM 0 HA TRP A 42 9.457 -20.137 -8.697 1.00 35.10 H new ATOM 0 HB2 TRP A 42 8.444 -17.293 -9.054 1.00 45.13 H new ATOM 0 HB3 TRP A 42 9.711 -17.995 -10.040 1.00 45.13 H new ATOM 0 HD1 TRP A 42 6.265 -17.276 -10.444 1.00 14.31 H new ATOM 0 HE1 TRP A 42 5.016 -18.913 -12.011 1.00 50.15 H new ATOM 0 HE3 TRP A 42 9.683 -21.076 -10.439 1.00 1.11 H new ATOM 0 HZ2 TRP A 42 5.471 -21.476 -13.078 1.00 0.32 H new ATOM 0 HZ3 TRP A 42 9.203 -23.097 -11.759 1.00 73.51 H new ATOM 0 HH2 TRP A 42 7.127 -23.291 -13.066 1.00 2.33 H new ATOM 738 N GLY A 43 10.466 -18.736 -6.267 1.00 21.21 N ATOM 739 CA GLY A 43 11.590 -18.246 -5.491 1.00 64.23 C ATOM 740 C GLY A 43 12.920 -18.756 -6.009 1.00 74.22 C ATOM 741 O GLY A 43 13.937 -18.069 -5.915 1.00 30.20 O ATOM 0 H GLY A 43 9.727 -19.177 -5.719 1.00 21.21 H new ATOM 0 HA2 GLY A 43 11.591 -17.156 -5.508 1.00 64.23 H new ATOM 0 HA3 GLY A 43 11.469 -18.549 -4.451 1.00 64.23 H new ATOM 745 N LYS A 44 12.913 -19.966 -6.558 1.00 61.41 N ATOM 746 CA LYS A 44 14.128 -20.571 -7.094 1.00 4.43 C ATOM 747 C LYS A 44 14.333 -20.178 -8.553 1.00 54.23 C ATOM 748 O LYS A 44 15.459 -20.160 -9.049 1.00 51.22 O ATOM 749 CB LYS A 44 14.062 -22.094 -6.968 1.00 70.32 C ATOM 750 CG LYS A 44 13.747 -22.575 -5.563 1.00 11.22 C ATOM 751 CD LYS A 44 13.827 -24.090 -5.460 1.00 42.35 C ATOM 752 CE LYS A 44 13.546 -24.569 -4.045 1.00 4.52 C ATOM 753 NZ LYS A 44 14.117 -25.920 -3.792 1.00 55.55 N ATOM 0 H LYS A 44 12.079 -20.548 -6.644 1.00 61.41 H new ATOM 0 HA LYS A 44 14.974 -20.202 -6.515 1.00 4.43 H new ATOM 0 HB2 LYS A 44 13.303 -22.474 -7.652 1.00 70.32 H new ATOM 0 HB3 LYS A 44 15.016 -22.518 -7.283 1.00 70.32 H new ATOM 0 HG2 LYS A 44 14.446 -22.124 -4.858 1.00 11.22 H new ATOM 0 HG3 LYS A 44 12.749 -22.242 -5.279 1.00 11.22 H new ATOM 0 HD2 LYS A 44 13.110 -24.541 -6.147 1.00 42.35 H new ATOM 0 HD3 LYS A 44 14.817 -24.425 -5.768 1.00 42.35 H new ATOM 0 HE2 LYS A 44 13.964 -23.859 -3.332 1.00 4.52 H new ATOM 0 HE3 LYS A 44 12.469 -24.593 -3.877 1.00 4.52 H new ATOM 0 HZ1 LYS A 44 13.903 -26.210 -2.816 1.00 55.55 H new ATOM 0 HZ2 LYS A 44 13.699 -26.603 -4.456 1.00 55.55 H new ATOM 0 HZ3 LYS A 44 15.148 -25.892 -3.927 1.00 55.55 H new ATOM 767 N TYR A 45 13.236 -19.864 -9.236 1.00 25.14 N ATOM 768 CA TYR A 45 13.296 -19.473 -10.639 1.00 24.11 C ATOM 769 C TYR A 45 14.261 -18.308 -10.840 1.00 34.54 C ATOM 770 O TYR A 45 14.836 -18.142 -11.916 1.00 34.03 O ATOM 771 CB TYR A 45 11.904 -19.089 -11.143 1.00 54.20 C ATOM 772 CG TYR A 45 11.760 -19.172 -12.645 1.00 41.13 C ATOM 773 CD1 TYR A 45 12.179 -18.129 -13.461 1.00 45.12 C ATOM 774 CD2 TYR A 45 11.203 -20.293 -13.249 1.00 42.43 C ATOM 775 CE1 TYR A 45 12.049 -18.199 -14.835 1.00 10.40 C ATOM 776 CE2 TYR A 45 11.069 -20.371 -14.622 1.00 35.22 C ATOM 777 CZ TYR A 45 11.494 -19.323 -15.410 1.00 51.32 C ATOM 778 OH TYR A 45 11.361 -19.398 -16.778 1.00 31.12 O ATOM 0 H TYR A 45 12.296 -19.873 -8.840 1.00 25.14 H new ATOM 0 HA TYR A 45 13.660 -20.326 -11.212 1.00 24.11 H new ATOM 0 HB2 TYR A 45 11.166 -19.743 -10.679 1.00 54.20 H new ATOM 0 HB3 TYR A 45 11.677 -18.073 -10.820 1.00 54.20 H new ATOM 0 HD1 TYR A 45 12.614 -17.248 -13.014 1.00 45.12 H new ATOM 0 HD2 TYR A 45 10.869 -21.117 -12.635 1.00 42.43 H new ATOM 0 HE1 TYR A 45 12.380 -17.379 -15.455 1.00 10.40 H new ATOM 0 HE2 TYR A 45 10.633 -21.249 -15.076 1.00 35.22 H new ATOM 0 HH TYR A 45 10.953 -20.255 -17.020 1.00 31.12 H new ATOM 788 N ARG A 46 14.434 -17.506 -9.795 1.00 44.40 N ATOM 789 CA ARG A 46 15.328 -16.355 -9.856 1.00 22.01 C ATOM 790 C ARG A 46 16.710 -16.766 -10.356 1.00 31.10 C ATOM 791 O ARG A 46 17.412 -15.978 -10.989 1.00 0.02 O ATOM 792 CB ARG A 46 15.447 -15.702 -8.478 1.00 2.40 C ATOM 793 CG ARG A 46 16.308 -14.450 -8.470 1.00 11.03 C ATOM 794 CD ARG A 46 15.494 -13.210 -8.804 1.00 53.10 C ATOM 795 NE ARG A 46 14.476 -12.935 -7.793 1.00 31.32 N ATOM 796 CZ ARG A 46 14.741 -12.381 -6.615 1.00 70.41 C ATOM 797 NH1 ARG A 46 15.986 -12.046 -6.301 1.00 75.05 N ATOM 798 NH2 ARG A 46 13.761 -12.162 -5.748 1.00 64.12 N ATOM 0 H ARG A 46 13.968 -17.631 -8.897 1.00 44.40 H new ATOM 0 HA ARG A 46 14.906 -15.635 -10.557 1.00 22.01 H new ATOM 0 HB2 ARG A 46 14.450 -15.449 -8.118 1.00 2.40 H new ATOM 0 HB3 ARG A 46 15.865 -16.425 -7.778 1.00 2.40 H new ATOM 0 HG2 ARG A 46 16.769 -14.331 -7.489 1.00 11.03 H new ATOM 0 HG3 ARG A 46 17.118 -14.560 -9.191 1.00 11.03 H new ATOM 0 HD2 ARG A 46 16.160 -12.352 -8.891 1.00 53.10 H new ATOM 0 HD3 ARG A 46 15.015 -13.341 -9.774 1.00 53.10 H new ATOM 0 HE ARG A 46 13.509 -13.182 -8.003 1.00 31.32 H new ATOM 0 HH11 ARG A 46 16.742 -12.214 -6.965 1.00 75.05 H new ATOM 0 HH12 ARG A 46 16.187 -11.621 -5.396 1.00 75.05 H new ATOM 0 HH21 ARG A 46 12.803 -12.419 -5.986 1.00 64.12 H new ATOM 0 HH22 ARG A 46 13.966 -11.737 -4.844 1.00 64.12 H new ATOM 812 N ARG A 47 17.093 -18.006 -10.067 1.00 43.42 N ATOM 813 CA ARG A 47 18.391 -18.521 -10.486 1.00 44.13 C ATOM 814 C ARG A 47 18.556 -18.414 -11.999 1.00 23.13 C ATOM 815 O ARG A 47 19.663 -18.221 -12.500 1.00 62.24 O ATOM 816 CB ARG A 47 18.551 -19.977 -10.047 1.00 73.01 C ATOM 817 CG ARG A 47 19.197 -20.134 -8.680 1.00 54.32 C ATOM 818 CD ARG A 47 18.873 -21.485 -8.061 1.00 41.15 C ATOM 819 NE ARG A 47 19.766 -21.808 -6.952 1.00 53.33 N ATOM 820 CZ ARG A 47 21.045 -22.129 -7.109 1.00 71.51 C ATOM 821 NH1 ARG A 47 21.579 -22.168 -8.322 1.00 33.11 N ATOM 822 NH2 ARG A 47 21.794 -22.411 -6.051 1.00 2.45 N ATOM 0 H ARG A 47 16.523 -18.672 -9.545 1.00 43.42 H new ATOM 0 HA ARG A 47 19.164 -17.918 -10.010 1.00 44.13 H new ATOM 0 HB2 ARG A 47 17.571 -20.453 -10.033 1.00 73.01 H new ATOM 0 HB3 ARG A 47 19.152 -20.507 -10.786 1.00 73.01 H new ATOM 0 HG2 ARG A 47 20.278 -20.025 -8.773 1.00 54.32 H new ATOM 0 HG3 ARG A 47 18.852 -19.338 -8.020 1.00 54.32 H new ATOM 0 HD2 ARG A 47 17.842 -21.484 -7.707 1.00 41.15 H new ATOM 0 HD3 ARG A 47 18.947 -22.260 -8.824 1.00 41.15 H new ATOM 0 HE ARG A 47 19.387 -21.786 -6.005 1.00 53.33 H new ATOM 0 HH11 ARG A 47 21.007 -21.951 -9.138 1.00 33.11 H new ATOM 0 HH12 ARG A 47 22.562 -22.415 -8.439 1.00 33.11 H new ATOM 0 HH21 ARG A 47 21.388 -22.381 -5.116 1.00 2.45 H new ATOM 0 HH22 ARG A 47 22.776 -22.657 -6.173 1.00 2.45 H new ATOM 836 N MET A 48 17.447 -18.541 -12.720 1.00 25.20 N ATOM 837 CA MET A 48 17.469 -18.457 -14.176 1.00 60.41 C ATOM 838 C MET A 48 17.041 -17.072 -14.648 1.00 51.11 C ATOM 839 O MET A 48 17.491 -16.593 -15.690 1.00 64.01 O ATOM 840 CB MET A 48 16.552 -19.522 -14.783 1.00 22.31 C ATOM 841 CG MET A 48 17.230 -20.868 -14.977 1.00 31.21 C ATOM 842 SD MET A 48 18.278 -20.915 -16.444 1.00 33.12 S ATOM 843 CE MET A 48 19.902 -20.747 -15.706 1.00 55.50 C ATOM 0 H MET A 48 16.522 -18.702 -12.320 1.00 25.20 H new ATOM 0 HA MET A 48 18.491 -18.634 -14.510 1.00 60.41 H new ATOM 0 HB2 MET A 48 15.683 -19.652 -14.138 1.00 22.31 H new ATOM 0 HB3 MET A 48 16.184 -19.167 -15.746 1.00 22.31 H new ATOM 0 HG2 MET A 48 17.832 -21.097 -14.098 1.00 31.21 H new ATOM 0 HG3 MET A 48 16.470 -21.645 -15.054 1.00 31.21 H new ATOM 0 HE1 MET A 48 20.619 -21.351 -16.263 1.00 55.50 H new ATOM 0 HE2 MET A 48 20.208 -19.701 -15.735 1.00 55.50 H new ATOM 0 HE3 MET A 48 19.868 -21.087 -14.671 1.00 55.50 H new ATOM 853 N LEU A 49 16.169 -16.433 -13.877 1.00 3.24 N ATOM 854 CA LEU A 49 15.679 -15.101 -14.216 1.00 43.31 C ATOM 855 C LEU A 49 16.839 -14.138 -14.452 1.00 13.55 C ATOM 856 O LEU A 49 16.721 -13.183 -15.219 1.00 13.40 O ATOM 857 CB LEU A 49 14.778 -14.568 -13.101 1.00 14.33 C ATOM 858 CG LEU A 49 13.583 -13.726 -13.548 1.00 50.45 C ATOM 859 CD1 LEU A 49 14.053 -12.456 -14.241 1.00 73.41 C ATOM 860 CD2 LEU A 49 12.676 -14.532 -14.468 1.00 34.53 C ATOM 0 H LEU A 49 15.786 -16.815 -13.012 1.00 3.24 H new ATOM 0 HA LEU A 49 15.101 -15.177 -15.137 1.00 43.31 H new ATOM 0 HB2 LEU A 49 14.405 -15.416 -12.526 1.00 14.33 H new ATOM 0 HB3 LEU A 49 15.387 -13.968 -12.425 1.00 14.33 H new ATOM 0 HG LEU A 49 13.012 -13.443 -12.663 1.00 50.45 H new ATOM 0 HD11 LEU A 49 13.188 -11.870 -14.552 1.00 73.41 H new ATOM 0 HD12 LEU A 49 14.661 -11.869 -13.552 1.00 73.41 H new ATOM 0 HD13 LEU A 49 14.648 -12.718 -15.116 1.00 73.41 H new ATOM 0 HD21 LEU A 49 11.831 -13.917 -14.776 1.00 34.53 H new ATOM 0 HD22 LEU A 49 13.237 -14.845 -15.349 1.00 34.53 H new ATOM 0 HD23 LEU A 49 12.310 -15.412 -13.939 1.00 34.53 H new