USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=10 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 164:sc= -0.253 USER MOD Set 1.2: A 12 CYS SG : rot 180:sc= 0.352 USER MOD Set 1.3: A 21 CYS SG : rot -141:sc= 0.222 USER MOD Set 1.4: A 24 CYS SG : rot -113:sc= 0.579 USER MOD Single : A 7 LYS NZ :NH3+ 162:sc= -1.54 (180deg=-2.32) USER MOD Single : A 8 LYS NZ :NH3+ -131:sc= -0.0129 (180deg=-0.202) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.101 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= -2.14 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 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 142 N LYS A 7 5.647 2.016 1.219 1.00 60.42 N ATOM 143 CA LYS A 7 5.068 2.432 -0.053 1.00 10.31 C ATOM 144 C LYS A 7 5.819 3.630 -0.626 1.00 1.41 C ATOM 145 O LYS A 7 6.634 4.249 0.057 1.00 41.55 O ATOM 146 CB LYS A 7 3.589 2.782 0.128 1.00 55.11 C ATOM 147 CG LYS A 7 3.299 3.563 1.397 1.00 24.52 C ATOM 148 CD LYS A 7 2.899 2.642 2.538 1.00 40.30 C ATOM 149 CE LYS A 7 1.561 1.970 2.269 1.00 41.50 C ATOM 150 NZ LYS A 7 0.928 1.474 3.522 1.00 42.20 N ATOM 0 HA LYS A 7 5.156 1.602 -0.754 1.00 10.31 H new ATOM 0 HB2 LYS A 7 3.254 3.364 -0.731 1.00 55.11 H new ATOM 0 HB3 LYS A 7 3.005 1.862 0.137 1.00 55.11 H new ATOM 0 HG2 LYS A 7 4.181 4.136 1.683 1.00 24.52 H new ATOM 0 HG3 LYS A 7 2.500 4.280 1.210 1.00 24.52 H new ATOM 0 HD2 LYS A 7 3.667 1.882 2.680 1.00 40.30 H new ATOM 0 HD3 LYS A 7 2.841 3.213 3.465 1.00 40.30 H new ATOM 0 HE2 LYS A 7 0.891 2.677 1.779 1.00 41.50 H new ATOM 0 HE3 LYS A 7 1.705 1.137 1.580 1.00 41.50 H new ATOM 0 HZ1 LYS A 7 -0.085 1.305 3.356 1.00 42.20 H new ATOM 0 HZ2 LYS A 7 1.384 0.586 3.813 1.00 42.20 H new ATOM 0 HZ3 LYS A 7 1.042 2.184 4.273 1.00 42.20 H new ATOM 164 N LYS A 8 5.537 3.953 -1.883 1.00 32.22 N ATOM 165 CA LYS A 8 6.183 5.078 -2.549 1.00 42.23 C ATOM 166 C LYS A 8 5.177 5.871 -3.377 1.00 65.00 C ATOM 167 O LYS A 8 4.211 5.312 -3.898 1.00 41.23 O ATOM 168 CB LYS A 8 7.320 4.583 -3.444 1.00 51.41 C ATOM 169 CG LYS A 8 8.100 5.703 -4.112 1.00 72.32 C ATOM 170 CD LYS A 8 9.112 5.161 -5.108 1.00 61.12 C ATOM 171 CE LYS A 8 8.496 4.980 -6.486 1.00 50.35 C ATOM 172 NZ LYS A 8 9.015 3.764 -7.170 1.00 62.23 N ATOM 0 H LYS A 8 4.864 3.451 -2.462 1.00 32.22 H new ATOM 0 HA LYS A 8 6.593 5.735 -1.782 1.00 42.23 H new ATOM 0 HB2 LYS A 8 8.005 3.980 -2.847 1.00 51.41 H new ATOM 0 HB3 LYS A 8 6.908 3.930 -4.213 1.00 51.41 H new ATOM 0 HG2 LYS A 8 7.409 6.374 -4.622 1.00 72.32 H new ATOM 0 HG3 LYS A 8 8.615 6.292 -3.353 1.00 72.32 H new ATOM 0 HD2 LYS A 8 9.960 5.843 -5.174 1.00 61.12 H new ATOM 0 HD3 LYS A 8 9.498 4.206 -4.753 1.00 61.12 H new ATOM 0 HE2 LYS A 8 7.412 4.910 -6.393 1.00 50.35 H new ATOM 0 HE3 LYS A 8 8.707 5.858 -7.096 1.00 50.35 H new ATOM 0 HZ1 LYS A 8 9.312 4.009 -8.136 1.00 62.23 H new ATOM 0 HZ2 LYS A 8 9.829 3.389 -6.642 1.00 62.23 H new ATOM 0 HZ3 LYS A 8 8.267 3.043 -7.210 1.00 62.23 H new ATOM 186 N CYS A 9 5.411 7.173 -3.495 1.00 34.44 N ATOM 187 CA CYS A 9 4.525 8.043 -4.262 1.00 73.41 C ATOM 188 C CYS A 9 4.677 7.790 -5.758 1.00 51.33 C ATOM 189 O CYS A 9 5.739 8.003 -6.344 1.00 24.22 O ATOM 190 CB CYS A 9 4.819 9.510 -3.947 1.00 71.33 C ATOM 191 SG CYS A 9 3.670 10.674 -4.718 1.00 40.13 S ATOM 0 H CYS A 9 6.206 7.650 -3.070 1.00 34.44 H new ATOM 0 HA CYS A 9 3.497 7.817 -3.977 1.00 73.41 H new ATOM 0 HB2 CYS A 9 4.792 9.651 -2.867 1.00 71.33 H new ATOM 0 HB3 CYS A 9 5.832 9.745 -4.274 1.00 71.33 H new ATOM 0 HG CYS A 9 3.779 11.836 -4.145 1.00 40.13 H new ATOM 196 N PRO A 10 3.592 7.323 -6.393 1.00 10.43 N ATOM 197 CA PRO A 10 3.580 7.031 -7.830 1.00 1.32 C ATOM 198 C PRO A 10 3.654 8.296 -8.679 1.00 71.34 C ATOM 199 O PRO A 10 3.751 8.228 -9.905 1.00 74.25 O ATOM 200 CB PRO A 10 2.237 6.326 -8.036 1.00 33.11 C ATOM 201 CG PRO A 10 1.374 6.820 -6.927 1.00 51.50 C ATOM 202 CD PRO A 10 2.293 7.047 -5.758 1.00 73.41 C ATOM 0 HA PRO A 10 4.441 6.435 -8.133 1.00 1.32 H new ATOM 0 HB2 PRO A 10 1.808 6.568 -9.009 1.00 33.11 H new ATOM 0 HB3 PRO A 10 2.349 5.242 -7.998 1.00 33.11 H new ATOM 0 HG2 PRO A 10 0.866 7.742 -7.209 1.00 51.50 H new ATOM 0 HG3 PRO A 10 0.601 6.092 -6.680 1.00 51.50 H new ATOM 0 HD2 PRO A 10 1.961 7.883 -5.143 1.00 73.41 H new ATOM 0 HD3 PRO A 10 2.341 6.173 -5.109 1.00 73.41 H new ATOM 210 N LYS A 11 3.608 9.448 -8.021 1.00 2.24 N ATOM 211 CA LYS A 11 3.672 10.729 -8.716 1.00 64.23 C ATOM 212 C LYS A 11 5.096 11.276 -8.718 1.00 35.23 C ATOM 213 O LYS A 11 5.586 11.751 -9.743 1.00 34.22 O ATOM 214 CB LYS A 11 2.728 11.737 -8.056 1.00 43.44 C ATOM 215 CG LYS A 11 1.507 12.068 -8.896 1.00 35.01 C ATOM 216 CD LYS A 11 0.708 10.820 -9.234 1.00 41.51 C ATOM 217 CE LYS A 11 -0.742 11.154 -9.545 1.00 13.10 C ATOM 218 NZ LYS A 11 -0.946 11.446 -10.990 1.00 13.43 N ATOM 0 H LYS A 11 3.527 9.522 -7.007 1.00 2.24 H new ATOM 0 HA LYS A 11 3.361 10.571 -9.749 1.00 64.23 H new ATOM 0 HB2 LYS A 11 2.401 11.340 -7.095 1.00 43.44 H new ATOM 0 HB3 LYS A 11 3.277 12.656 -7.851 1.00 43.44 H new ATOM 0 HG2 LYS A 11 0.873 12.772 -8.357 1.00 35.01 H new ATOM 0 HG3 LYS A 11 1.820 12.561 -9.816 1.00 35.01 H new ATOM 0 HD2 LYS A 11 1.159 10.319 -10.091 1.00 41.51 H new ATOM 0 HD3 LYS A 11 0.750 10.122 -8.398 1.00 41.51 H new ATOM 0 HE2 LYS A 11 -1.378 10.320 -9.250 1.00 13.10 H new ATOM 0 HE3 LYS A 11 -1.051 12.016 -8.953 1.00 13.10 H new ATOM 0 HZ1 LYS A 11 -1.947 11.669 -11.161 1.00 13.43 H new ATOM 0 HZ2 LYS A 11 -0.358 12.258 -11.266 1.00 13.43 H new ATOM 0 HZ3 LYS A 11 -0.675 10.615 -11.554 1.00 13.43 H new ATOM 232 N CYS A 12 5.754 11.205 -7.567 1.00 64.43 N ATOM 233 CA CYS A 12 7.123 11.692 -7.437 1.00 50.20 C ATOM 234 C CYS A 12 8.106 10.530 -7.325 1.00 2.33 C ATOM 235 O CYS A 12 9.039 10.415 -8.117 1.00 55.42 O ATOM 236 CB CYS A 12 7.250 12.602 -6.215 1.00 25.45 C ATOM 237 SG CYS A 12 5.889 13.778 -6.027 1.00 4.33 S ATOM 0 H CYS A 12 5.362 10.815 -6.710 1.00 64.43 H new ATOM 0 HA CYS A 12 7.365 12.264 -8.333 1.00 50.20 H new ATOM 0 HB2 CYS A 12 7.308 11.984 -5.319 1.00 25.45 H new ATOM 0 HB3 CYS A 12 8.187 13.155 -6.282 1.00 25.45 H new ATOM 0 HG CYS A 12 6.084 14.502 -4.965 1.00 4.33 H new ATOM 242 N GLY A 13 7.888 9.672 -6.333 1.00 52.21 N ATOM 243 CA GLY A 13 8.763 8.532 -6.134 1.00 54.44 C ATOM 244 C GLY A 13 9.424 8.539 -4.770 1.00 44.24 C ATOM 245 O GLY A 13 10.515 7.993 -4.597 1.00 65.31 O ATOM 0 H GLY A 13 7.121 9.746 -5.664 1.00 52.21 H new ATOM 0 HA2 GLY A 13 8.189 7.613 -6.251 1.00 54.44 H new ATOM 0 HA3 GLY A 13 9.532 8.529 -6.907 1.00 54.44 H new ATOM 249 N LEU A 14 8.765 9.161 -3.799 1.00 61.31 N ATOM 250 CA LEU A 14 9.295 9.239 -2.442 1.00 72.40 C ATOM 251 C LEU A 14 8.783 8.082 -1.590 1.00 22.30 C ATOM 252 O LEU A 14 7.589 7.783 -1.584 1.00 5.22 O ATOM 253 CB LEU A 14 8.909 10.571 -1.798 1.00 23.32 C ATOM 254 CG LEU A 14 8.862 10.590 -0.270 1.00 4.00 C ATOM 255 CD1 LEU A 14 10.235 10.288 0.311 1.00 15.21 C ATOM 256 CD2 LEU A 14 8.353 11.933 0.232 1.00 24.54 C ATOM 0 H LEU A 14 7.862 9.619 -3.926 1.00 61.31 H new ATOM 0 HA LEU A 14 10.381 9.171 -2.499 1.00 72.40 H new ATOM 0 HB2 LEU A 14 9.617 11.330 -2.129 1.00 23.32 H new ATOM 0 HB3 LEU A 14 7.929 10.863 -2.175 1.00 23.32 H new ATOM 0 HG LEU A 14 8.171 9.815 0.062 1.00 4.00 H new ATOM 0 HD11 LEU A 14 10.181 10.306 1.400 1.00 15.21 H new ATOM 0 HD12 LEU A 14 10.561 9.302 -0.020 1.00 15.21 H new ATOM 0 HD13 LEU A 14 10.948 11.039 -0.030 1.00 15.21 H new ATOM 0 HD21 LEU A 14 8.326 11.928 1.322 1.00 24.54 H new ATOM 0 HD22 LEU A 14 9.018 12.725 -0.111 1.00 24.54 H new ATOM 0 HD23 LEU A 14 7.349 12.109 -0.155 1.00 24.54 H new ATOM 268 N TYR A 15 9.693 7.436 -0.871 1.00 63.04 N ATOM 269 CA TYR A 15 9.334 6.311 -0.014 1.00 15.21 C ATOM 270 C TYR A 15 8.835 6.797 1.343 1.00 24.14 C ATOM 271 O TYR A 15 9.304 7.809 1.865 1.00 23.12 O ATOM 272 CB TYR A 15 10.535 5.383 0.175 1.00 12.34 C ATOM 273 CG TYR A 15 10.736 4.413 -0.967 1.00 14.12 C ATOM 274 CD1 TYR A 15 10.067 3.196 -0.997 1.00 0.23 C ATOM 275 CD2 TYR A 15 11.597 4.713 -2.016 1.00 22.44 C ATOM 276 CE1 TYR A 15 10.248 2.306 -2.038 1.00 22.42 C ATOM 277 CE2 TYR A 15 11.783 3.830 -3.062 1.00 63.33 C ATOM 278 CZ TYR A 15 11.107 2.628 -3.068 1.00 11.11 C ATOM 279 OH TYR A 15 11.291 1.746 -4.107 1.00 74.43 O ATOM 0 H TYR A 15 10.685 7.671 -0.864 1.00 63.04 H new ATOM 0 HA TYR A 15 8.530 5.759 -0.501 1.00 15.21 H new ATOM 0 HB2 TYR A 15 11.435 5.987 0.291 1.00 12.34 H new ATOM 0 HB3 TYR A 15 10.407 4.821 1.100 1.00 12.34 H new ATOM 0 HD1 TYR A 15 9.393 2.941 -0.192 1.00 0.23 H new ATOM 0 HD2 TYR A 15 12.130 5.652 -2.013 1.00 22.44 H new ATOM 0 HE1 TYR A 15 9.720 1.364 -2.045 1.00 22.42 H new ATOM 0 HE2 TYR A 15 12.454 4.080 -3.871 1.00 63.33 H new ATOM 0 HH TYR A 15 11.926 2.125 -4.750 1.00 74.43 H new ATOM 289 N THR A 16 7.878 6.069 1.909 1.00 5.02 N ATOM 290 CA THR A 16 7.312 6.424 3.205 1.00 32.31 C ATOM 291 C THR A 16 6.321 5.368 3.681 1.00 61.22 C ATOM 292 O THR A 16 6.037 4.403 2.970 1.00 54.42 O ATOM 293 CB THR A 16 6.603 7.790 3.153 1.00 2.21 C ATOM 294 OG1 THR A 16 6.209 8.189 4.471 1.00 32.25 O ATOM 295 CG2 THR A 16 5.381 7.732 2.248 1.00 51.43 C ATOM 0 H THR A 16 7.478 5.229 1.490 1.00 5.02 H new ATOM 0 HA THR A 16 8.143 6.481 3.908 1.00 32.31 H new ATOM 0 HB THR A 16 7.302 8.521 2.747 1.00 2.21 H new ATOM 0 HG1 THR A 16 5.761 9.059 4.429 1.00 32.25 H new ATOM 0 HG21 THR A 16 4.897 8.708 2.227 1.00 51.43 H new ATOM 0 HG22 THR A 16 5.688 7.458 1.239 1.00 51.43 H new ATOM 0 HG23 THR A 16 4.681 6.988 2.629 1.00 51.43 H new ATOM 303 N LEU A 17 5.798 5.557 4.888 1.00 34.42 N ATOM 304 CA LEU A 17 4.836 4.619 5.458 1.00 4.41 C ATOM 305 C LEU A 17 3.568 5.342 5.901 1.00 44.32 C ATOM 306 O LEU A 17 2.658 4.734 6.464 1.00 61.42 O ATOM 307 CB LEU A 17 5.457 3.882 6.646 1.00 21.41 C ATOM 308 CG LEU A 17 6.436 2.758 6.300 1.00 20.31 C ATOM 309 CD1 LEU A 17 7.507 2.634 7.374 1.00 22.52 C ATOM 310 CD2 LEU A 17 5.696 1.440 6.128 1.00 23.44 C ATOM 0 H LEU A 17 6.023 6.349 5.490 1.00 34.42 H new ATOM 0 HA LEU A 17 4.570 3.896 4.687 1.00 4.41 H new ATOM 0 HB2 LEU A 17 5.976 4.610 7.269 1.00 21.41 H new ATOM 0 HB3 LEU A 17 4.652 3.463 7.249 1.00 21.41 H new ATOM 0 HG LEU A 17 6.923 3.004 5.356 1.00 20.31 H new ATOM 0 HD11 LEU A 17 8.194 1.830 7.111 1.00 22.52 H new ATOM 0 HD12 LEU A 17 8.057 3.572 7.449 1.00 22.52 H new ATOM 0 HD13 LEU A 17 7.037 2.411 8.332 1.00 22.52 H new ATOM 0 HD21 LEU A 17 6.408 0.652 5.882 1.00 23.44 H new ATOM 0 HD22 LEU A 17 5.182 1.188 7.055 1.00 23.44 H new ATOM 0 HD23 LEU A 17 4.967 1.534 5.323 1.00 23.44 H new ATOM 322 N LYS A 18 3.515 6.644 5.641 1.00 21.53 N ATOM 323 CA LYS A 18 2.357 7.451 6.010 1.00 10.35 C ATOM 324 C LYS A 18 1.239 7.300 4.982 1.00 71.23 C ATOM 325 O LYS A 18 0.161 7.870 5.138 1.00 32.13 O ATOM 326 CB LYS A 18 2.755 8.924 6.132 1.00 22.12 C ATOM 327 CG LYS A 18 3.551 9.236 7.387 1.00 63.45 C ATOM 328 CD LYS A 18 2.657 9.752 8.502 1.00 41.22 C ATOM 329 CE LYS A 18 3.181 9.343 9.871 1.00 0.15 C ATOM 330 NZ LYS A 18 2.336 9.884 10.972 1.00 12.43 N ATOM 0 H LYS A 18 4.260 7.163 5.176 1.00 21.53 H new ATOM 0 HA LYS A 18 1.991 7.098 6.974 1.00 10.35 H new ATOM 0 HB2 LYS A 18 3.343 9.206 5.259 1.00 22.12 H new ATOM 0 HB3 LYS A 18 1.854 9.537 6.121 1.00 22.12 H new ATOM 0 HG2 LYS A 18 4.070 8.338 7.722 1.00 63.45 H new ATOM 0 HG3 LYS A 18 4.315 9.979 7.159 1.00 63.45 H new ATOM 0 HD2 LYS A 18 2.593 10.839 8.445 1.00 41.22 H new ATOM 0 HD3 LYS A 18 1.647 9.366 8.368 1.00 41.22 H new ATOM 0 HE2 LYS A 18 3.212 8.256 9.938 1.00 0.15 H new ATOM 0 HE3 LYS A 18 4.204 9.699 9.990 1.00 0.15 H new ATOM 0 HZ1 LYS A 18 2.726 9.584 11.888 1.00 12.43 H new ATOM 0 HZ2 LYS A 18 2.326 10.923 10.924 1.00 12.43 H new ATOM 0 HZ3 LYS A 18 1.365 9.524 10.874 1.00 12.43 H new ATOM 344 N GLU A 19 1.506 6.525 3.935 1.00 20.35 N ATOM 345 CA GLU A 19 0.521 6.299 2.883 1.00 4.32 C ATOM 346 C GLU A 19 0.167 7.606 2.179 1.00 52.03 C ATOM 347 O GLU A 19 -0.787 7.667 1.403 1.00 20.40 O ATOM 348 CB GLU A 19 -0.744 5.664 3.466 1.00 61.24 C ATOM 349 CG GLU A 19 -0.482 4.369 4.218 1.00 23.11 C ATOM 350 CD GLU A 19 -1.452 3.267 3.836 1.00 41.43 C ATOM 351 OE1 GLU A 19 -1.642 3.040 2.623 1.00 62.31 O ATOM 352 OE2 GLU A 19 -2.018 2.632 4.750 1.00 31.24 O ATOM 0 H GLU A 19 2.394 6.044 3.793 1.00 20.35 H new ATOM 0 HA GLU A 19 0.958 5.619 2.152 1.00 4.32 H new ATOM 0 HB2 GLU A 19 -1.221 6.376 4.140 1.00 61.24 H new ATOM 0 HB3 GLU A 19 -1.449 5.469 2.658 1.00 61.24 H new ATOM 0 HG2 GLU A 19 0.537 4.037 4.018 1.00 23.11 H new ATOM 0 HG3 GLU A 19 -0.552 4.555 5.290 1.00 23.11 H new ATOM 359 N ILE A 20 0.943 8.649 2.455 1.00 33.51 N ATOM 360 CA ILE A 20 0.714 9.953 1.847 1.00 23.32 C ATOM 361 C ILE A 20 2.029 10.677 1.585 1.00 1.31 C ATOM 362 O ILE A 20 2.902 10.733 2.452 1.00 62.21 O ATOM 363 CB ILE A 20 -0.179 10.838 2.736 1.00 2.41 C ATOM 364 CG1 ILE A 20 -1.549 10.186 2.934 1.00 73.14 C ATOM 365 CG2 ILE A 20 -0.330 12.223 2.124 1.00 40.53 C ATOM 366 CD1 ILE A 20 -2.378 10.128 1.670 1.00 71.14 C ATOM 0 H ILE A 20 1.736 8.616 3.096 1.00 33.51 H new ATOM 0 HA ILE A 20 0.207 9.775 0.899 1.00 23.32 H new ATOM 0 HB ILE A 20 0.297 10.942 3.711 1.00 2.41 H new ATOM 0 HG12 ILE A 20 -1.409 9.174 3.314 1.00 73.14 H new ATOM 0 HG13 ILE A 20 -2.099 10.739 3.695 1.00 73.14 H new ATOM 0 HG21 ILE A 20 -0.964 12.837 2.764 1.00 40.53 H new ATOM 0 HG22 ILE A 20 0.651 12.689 2.031 1.00 40.53 H new ATOM 0 HG23 ILE A 20 -0.785 12.137 1.137 1.00 40.53 H new ATOM 0 HD11 ILE A 20 -3.336 9.654 1.884 1.00 71.14 H new ATOM 0 HD12 ILE A 20 -2.549 11.139 1.300 1.00 71.14 H new ATOM 0 HD13 ILE A 20 -1.848 9.549 0.913 1.00 71.14 H new ATOM 378 N CYS A 21 2.164 11.233 0.385 1.00 42.14 N ATOM 379 CA CYS A 21 3.374 11.955 0.009 1.00 4.51 C ATOM 380 C CYS A 21 3.426 13.319 0.691 1.00 73.33 C ATOM 381 O CYS A 21 2.604 14.199 0.438 1.00 22.23 O ATOM 382 CB CYS A 21 3.439 12.128 -1.509 1.00 24.42 C ATOM 383 SG CYS A 21 4.927 12.971 -2.094 1.00 43.41 S ATOM 0 H CYS A 21 1.451 11.197 -0.343 1.00 42.14 H new ATOM 0 HA CYS A 21 4.234 11.371 0.338 1.00 4.51 H new ATOM 0 HB2 CYS A 21 3.383 11.146 -1.978 1.00 24.42 H new ATOM 0 HB3 CYS A 21 2.564 12.689 -1.838 1.00 24.42 H new ATOM 0 HG CYS A 21 4.616 13.778 -3.065 1.00 43.41 H new ATOM 388 N PRO A 22 4.417 13.499 1.577 1.00 3.22 N ATOM 389 CA PRO A 22 4.601 14.753 2.314 1.00 3.32 C ATOM 390 C PRO A 22 5.066 15.893 1.413 1.00 24.22 C ATOM 391 O PRO A 22 5.147 17.044 1.843 1.00 73.32 O ATOM 392 CB PRO A 22 5.682 14.406 3.340 1.00 14.24 C ATOM 393 CG PRO A 22 6.438 13.278 2.727 1.00 33.11 C ATOM 394 CD PRO A 22 5.434 12.494 1.927 1.00 51.11 C ATOM 0 HA PRO A 22 3.670 15.105 2.758 1.00 3.32 H new ATOM 0 HB2 PRO A 22 6.332 15.259 3.534 1.00 14.24 H new ATOM 0 HB3 PRO A 22 5.243 14.116 4.295 1.00 14.24 H new ATOM 0 HG2 PRO A 22 7.242 13.647 2.090 1.00 33.11 H new ATOM 0 HG3 PRO A 22 6.899 12.655 3.493 1.00 33.11 H new ATOM 0 HD2 PRO A 22 5.885 12.052 1.038 1.00 51.11 H new ATOM 0 HD3 PRO A 22 5.008 11.676 2.508 1.00 51.11 H new ATOM 402 N LYS A 23 5.370 15.565 0.162 1.00 74.41 N ATOM 403 CA LYS A 23 5.826 16.561 -0.801 1.00 62.34 C ATOM 404 C LYS A 23 4.643 17.242 -1.481 1.00 62.43 C ATOM 405 O LYS A 23 4.475 18.459 -1.382 1.00 32.53 O ATOM 406 CB LYS A 23 6.726 15.908 -1.853 1.00 22.41 C ATOM 407 CG LYS A 23 8.088 16.568 -1.983 1.00 25.21 C ATOM 408 CD LYS A 23 9.122 15.606 -2.545 1.00 2.13 C ATOM 409 CE LYS A 23 10.445 15.714 -1.801 1.00 34.23 C ATOM 410 NZ LYS A 23 11.205 16.932 -2.194 1.00 4.31 N ATOM 0 H LYS A 23 5.309 14.617 -0.209 1.00 74.41 H new ATOM 0 HA LYS A 23 6.397 17.317 -0.262 1.00 62.34 H new ATOM 0 HB2 LYS A 23 6.864 14.857 -1.599 1.00 22.41 H new ATOM 0 HB3 LYS A 23 6.223 15.939 -2.819 1.00 22.41 H new ATOM 0 HG2 LYS A 23 8.010 17.440 -2.632 1.00 25.21 H new ATOM 0 HG3 LYS A 23 8.415 16.925 -1.007 1.00 25.21 H new ATOM 0 HD2 LYS A 23 8.746 14.585 -2.476 1.00 2.13 H new ATOM 0 HD3 LYS A 23 9.280 15.817 -3.603 1.00 2.13 H new ATOM 0 HE2 LYS A 23 10.257 15.734 -0.727 1.00 34.23 H new ATOM 0 HE3 LYS A 23 11.048 14.829 -2.003 1.00 34.23 H new ATOM 0 HZ1 LYS A 23 12.100 16.969 -1.665 1.00 4.31 H new ATOM 0 HZ2 LYS A 23 11.407 16.901 -3.214 1.00 4.31 H new ATOM 0 HZ3 LYS A 23 10.640 17.778 -1.978 1.00 4.31 H new ATOM 424 N CYS A 24 3.826 16.452 -2.168 1.00 51.25 N ATOM 425 CA CYS A 24 2.658 16.979 -2.863 1.00 31.23 C ATOM 426 C CYS A 24 1.377 16.644 -2.106 1.00 45.22 C ATOM 427 O CYS A 24 0.466 17.467 -2.011 1.00 63.21 O ATOM 428 CB CYS A 24 2.586 16.416 -4.284 1.00 44.04 C ATOM 429 SG CYS A 24 2.609 14.610 -4.363 1.00 2.10 S ATOM 0 H CYS A 24 3.951 15.444 -2.259 1.00 51.25 H new ATOM 0 HA CYS A 24 2.756 18.063 -2.914 1.00 31.23 H new ATOM 0 HB2 CYS A 24 1.676 16.779 -4.761 1.00 44.04 H new ATOM 0 HB3 CYS A 24 3.425 16.805 -4.861 1.00 44.04 H new ATOM 0 HG CYS A 24 3.711 14.214 -4.928 1.00 2.10 H new ATOM 434 N GLY A 25 1.313 15.430 -1.567 1.00 0.21 N ATOM 435 CA GLY A 25 0.139 15.007 -0.826 1.00 74.12 C ATOM 436 C GLY A 25 -0.465 13.731 -1.377 1.00 33.31 C ATOM 437 O GLY A 25 -1.111 12.978 -0.649 1.00 44.35 O ATOM 0 H GLY A 25 2.054 14.732 -1.630 1.00 0.21 H new ATOM 0 HA2 GLY A 25 0.408 14.856 0.220 1.00 74.12 H new ATOM 0 HA3 GLY A 25 -0.608 15.800 -0.852 1.00 74.12 H new ATOM 441 N GLU A 26 -0.256 13.487 -2.667 1.00 40.41 N ATOM 442 CA GLU A 26 -0.787 12.293 -3.314 1.00 5.20 C ATOM 443 C GLU A 26 -0.464 11.044 -2.501 1.00 60.04 C ATOM 444 O GLU A 26 0.668 10.854 -2.055 1.00 42.42 O ATOM 445 CB GLU A 26 -0.218 12.157 -4.728 1.00 64.22 C ATOM 446 CG GLU A 26 -0.894 11.076 -5.554 1.00 21.55 C ATOM 447 CD GLU A 26 -2.401 11.062 -5.375 1.00 75.53 C ATOM 448 OE1 GLU A 26 -3.006 12.154 -5.363 1.00 23.41 O ATOM 449 OE2 GLU A 26 -2.973 9.959 -5.248 1.00 74.42 O ATOM 0 H GLU A 26 0.277 14.100 -3.284 1.00 40.41 H new ATOM 0 HA GLU A 26 -1.871 12.395 -3.374 1.00 5.20 H new ATOM 0 HB2 GLU A 26 -0.317 13.112 -5.244 1.00 64.22 H new ATOM 0 HB3 GLU A 26 0.848 11.939 -4.662 1.00 64.22 H new ATOM 0 HG2 GLU A 26 -0.658 11.228 -6.607 1.00 21.55 H new ATOM 0 HG3 GLU A 26 -0.489 10.103 -5.274 1.00 21.55 H new ATOM 456 N LYS A 27 -1.466 10.192 -2.311 1.00 2.22 N ATOM 457 CA LYS A 27 -1.291 8.960 -1.552 1.00 71.01 C ATOM 458 C LYS A 27 -0.183 8.103 -2.155 1.00 51.54 C ATOM 459 O LYS A 27 0.003 8.074 -3.372 1.00 24.34 O ATOM 460 CB LYS A 27 -2.600 8.168 -1.517 1.00 50.25 C ATOM 461 CG LYS A 27 -3.249 8.003 -2.880 1.00 50.34 C ATOM 462 CD LYS A 27 -4.524 8.822 -2.994 1.00 71.34 C ATOM 463 CE LYS A 27 -5.702 8.109 -2.349 1.00 44.31 C ATOM 464 NZ LYS A 27 -6.838 9.037 -2.092 1.00 34.05 N ATOM 0 H LYS A 27 -2.409 10.333 -2.673 1.00 2.22 H new ATOM 0 HA LYS A 27 -1.007 9.227 -0.534 1.00 71.01 H new ATOM 0 HB2 LYS A 27 -2.407 7.182 -1.094 1.00 50.25 H new ATOM 0 HB3 LYS A 27 -3.300 8.669 -0.849 1.00 50.25 H new ATOM 0 HG2 LYS A 27 -2.548 8.309 -3.657 1.00 50.34 H new ATOM 0 HG3 LYS A 27 -3.475 6.951 -3.051 1.00 50.34 H new ATOM 0 HD2 LYS A 27 -4.379 9.792 -2.518 1.00 71.34 H new ATOM 0 HD3 LYS A 27 -4.743 9.012 -4.045 1.00 71.34 H new ATOM 0 HE2 LYS A 27 -6.035 7.298 -2.997 1.00 44.31 H new ATOM 0 HE3 LYS A 27 -5.383 7.656 -1.410 1.00 44.31 H new ATOM 0 HZ1 LYS A 27 -7.621 8.513 -1.652 1.00 34.05 H new ATOM 0 HZ2 LYS A 27 -6.528 9.797 -1.454 1.00 34.05 H new ATOM 0 HZ3 LYS A 27 -7.159 9.450 -2.991 1.00 34.05 H new ATOM 478 N THR A 28 0.553 7.404 -1.296 1.00 42.02 N ATOM 479 CA THR A 28 1.644 6.546 -1.744 1.00 25.54 C ATOM 480 C THR A 28 1.157 5.121 -1.984 1.00 12.30 C ATOM 481 O THR A 28 0.219 4.657 -1.338 1.00 0.15 O ATOM 482 CB THR A 28 2.793 6.518 -0.719 1.00 2.22 C ATOM 483 OG1 THR A 28 2.269 6.624 0.609 1.00 43.13 O ATOM 484 CG2 THR A 28 3.774 7.653 -0.976 1.00 5.33 C ATOM 0 H THR A 28 0.413 7.415 -0.286 1.00 42.02 H new ATOM 0 HA THR A 28 2.013 6.964 -2.680 1.00 25.54 H new ATOM 0 HB THR A 28 3.322 5.571 -0.824 1.00 2.22 H new ATOM 0 HG1 THR A 28 3.006 6.604 1.254 1.00 43.13 H new ATOM 0 HG21 THR A 28 4.577 7.613 -0.240 1.00 5.33 H new ATOM 0 HG22 THR A 28 4.194 7.552 -1.977 1.00 5.33 H new ATOM 0 HG23 THR A 28 3.255 8.608 -0.895 1.00 5.33 H new ATOM 492 N VAL A 29 1.804 4.431 -2.918 1.00 31.32 N ATOM 493 CA VAL A 29 1.439 3.057 -3.243 1.00 62.44 C ATOM 494 C VAL A 29 2.661 2.145 -3.221 1.00 34.31 C ATOM 495 O VAL A 29 3.777 2.577 -3.508 1.00 0.42 O ATOM 496 CB VAL A 29 0.769 2.967 -4.627 1.00 21.11 C ATOM 497 CG1 VAL A 29 -0.368 3.971 -4.736 1.00 42.04 C ATOM 498 CG2 VAL A 29 1.793 3.186 -5.730 1.00 64.12 C ATOM 0 H VAL A 29 2.583 4.801 -3.463 1.00 31.32 H new ATOM 0 HA VAL A 29 0.730 2.729 -2.483 1.00 62.44 H new ATOM 0 HB VAL A 29 0.351 1.967 -4.745 1.00 21.11 H new ATOM 0 HG11 VAL A 29 -0.829 3.893 -5.720 1.00 42.04 H new ATOM 0 HG12 VAL A 29 -1.113 3.762 -3.968 1.00 42.04 H new ATOM 0 HG13 VAL A 29 0.022 4.979 -4.597 1.00 42.04 H new ATOM 0 HG21 VAL A 29 1.302 3.119 -6.701 1.00 64.12 H new ATOM 0 HG22 VAL A 29 2.243 4.173 -5.618 1.00 64.12 H new ATOM 0 HG23 VAL A 29 2.569 2.424 -5.663 1.00 64.12 H new ATOM 508 N ILE A 30 2.441 0.879 -2.881 1.00 23.54 N ATOM 509 CA ILE A 30 3.523 -0.096 -2.823 1.00 15.42 C ATOM 510 C ILE A 30 4.181 -0.267 -4.189 1.00 1.12 C ATOM 511 O ILE A 30 3.583 -0.785 -5.133 1.00 64.14 O ATOM 512 CB ILE A 30 3.022 -1.466 -2.332 1.00 62.31 C ATOM 513 CG1 ILE A 30 2.360 -1.330 -0.959 1.00 3.43 C ATOM 514 CG2 ILE A 30 4.171 -2.461 -2.275 1.00 13.11 C ATOM 515 CD1 ILE A 30 3.311 -0.877 0.127 1.00 23.10 C ATOM 0 H ILE A 30 1.523 0.505 -2.642 1.00 23.54 H new ATOM 0 HA ILE A 30 4.256 0.288 -2.114 1.00 15.42 H new ATOM 0 HB ILE A 30 2.279 -1.838 -3.037 1.00 62.31 H new ATOM 0 HG12 ILE A 30 1.537 -0.619 -1.030 1.00 3.43 H new ATOM 0 HG13 ILE A 30 1.928 -2.290 -0.676 1.00 3.43 H new ATOM 0 HG21 ILE A 30 3.801 -3.425 -1.926 1.00 13.11 H new ATOM 0 HG22 ILE A 30 4.602 -2.576 -3.269 1.00 13.11 H new ATOM 0 HG23 ILE A 30 4.935 -2.096 -1.589 1.00 13.11 H new ATOM 0 HD11 ILE A 30 2.774 -0.802 1.073 1.00 23.10 H new ATOM 0 HD12 ILE A 30 4.121 -1.599 0.226 1.00 23.10 H new ATOM 0 HD13 ILE A 30 3.724 0.098 -0.134 1.00 23.10 H new ATOM 527 N PRO A 31 5.442 0.175 -4.297 1.00 12.23 N ATOM 528 CA PRO A 31 6.210 0.079 -5.542 1.00 0.55 C ATOM 529 C PRO A 31 6.582 -1.359 -5.885 1.00 33.22 C ATOM 530 O PRO A 31 7.084 -1.639 -6.974 1.00 51.32 O ATOM 531 CB PRO A 31 7.468 0.900 -5.247 1.00 11.34 C ATOM 532 CG PRO A 31 7.614 0.850 -3.766 1.00 4.52 C ATOM 533 CD PRO A 31 6.216 0.803 -3.214 1.00 71.45 C ATOM 0 HA PRO A 31 5.641 0.438 -6.400 1.00 0.55 H new ATOM 0 HB2 PRO A 31 8.341 0.479 -5.745 1.00 11.34 H new ATOM 0 HB3 PRO A 31 7.363 1.926 -5.600 1.00 11.34 H new ATOM 0 HG2 PRO A 31 8.184 -0.027 -3.459 1.00 4.52 H new ATOM 0 HG3 PRO A 31 8.150 1.724 -3.397 1.00 4.52 H new ATOM 0 HD2 PRO A 31 6.167 0.220 -2.295 1.00 71.45 H new ATOM 0 HD3 PRO A 31 5.843 1.800 -2.980 1.00 71.45 H new ATOM 714 N TRP A 42 8.505 -19.156 -14.335 1.00 75.52 N ATOM 715 CA TRP A 42 9.744 -18.461 -14.004 1.00 4.12 C ATOM 716 C TRP A 42 9.456 -17.172 -13.242 1.00 41.11 C ATOM 717 O TRP A 42 10.308 -16.669 -12.510 1.00 51.34 O ATOM 718 CB TRP A 42 10.535 -18.150 -15.276 1.00 1.42 C ATOM 719 CG TRP A 42 11.392 -19.290 -15.735 1.00 12.32 C ATOM 720 CD1 TRP A 42 11.001 -20.584 -15.929 1.00 62.11 C ATOM 721 CD2 TRP A 42 12.787 -19.238 -16.056 1.00 30.11 C ATOM 722 NE1 TRP A 42 12.069 -21.339 -16.351 1.00 31.22 N ATOM 723 CE2 TRP A 42 13.175 -20.537 -16.438 1.00 3.34 C ATOM 724 CE3 TRP A 42 13.744 -18.219 -16.060 1.00 74.45 C ATOM 725 CZ2 TRP A 42 14.480 -20.842 -16.817 1.00 14.14 C ATOM 726 CZ3 TRP A 42 15.039 -18.525 -16.437 1.00 4.11 C ATOM 727 CH2 TRP A 42 15.397 -19.826 -16.813 1.00 21.41 C ATOM 0 HA TRP A 42 10.339 -19.114 -13.366 1.00 4.12 H new ATOM 0 HB2 TRP A 42 9.840 -17.884 -16.072 1.00 1.42 H new ATOM 0 HB3 TRP A 42 11.166 -17.279 -15.099 1.00 1.42 H new ATOM 0 HD1 TRP A 42 10.000 -20.959 -15.774 1.00 62.11 H new ATOM 0 HE1 TRP A 42 12.042 -22.336 -16.565 1.00 31.22 H new ATOM 0 HE3 TRP A 42 13.477 -17.212 -15.774 1.00 74.45 H new ATOM 0 HZ2 TRP A 42 14.759 -21.845 -17.104 1.00 14.14 H new ATOM 0 HZ3 TRP A 42 15.788 -17.747 -16.442 1.00 4.11 H new ATOM 0 HH2 TRP A 42 16.416 -20.031 -17.105 1.00 21.41 H new ATOM 738 N GLY A 43 8.250 -16.642 -13.417 1.00 53.10 N ATOM 739 CA GLY A 43 7.872 -15.416 -12.739 1.00 40.34 C ATOM 740 C GLY A 43 8.617 -14.207 -13.269 1.00 1.41 C ATOM 741 O GLY A 43 8.116 -13.490 -14.136 1.00 62.44 O ATOM 0 H GLY A 43 7.527 -17.040 -14.017 1.00 53.10 H new ATOM 0 HA2 GLY A 43 6.800 -15.257 -12.853 1.00 40.34 H new ATOM 0 HA3 GLY A 43 8.067 -15.520 -11.672 1.00 40.34 H new ATOM 745 N LYS A 44 9.817 -13.976 -12.747 1.00 74.30 N ATOM 746 CA LYS A 44 10.633 -12.845 -13.172 1.00 73.41 C ATOM 747 C LYS A 44 10.786 -12.824 -14.690 1.00 31.53 C ATOM 748 O LYS A 44 10.928 -11.762 -15.295 1.00 52.35 O ATOM 749 CB LYS A 44 12.012 -12.908 -12.512 1.00 32.23 C ATOM 750 CG LYS A 44 12.921 -13.974 -13.100 1.00 62.41 C ATOM 751 CD LYS A 44 14.237 -14.062 -12.347 1.00 3.30 C ATOM 752 CE LYS A 44 15.353 -14.594 -13.234 1.00 0.34 C ATOM 753 NZ LYS A 44 16.694 -14.391 -12.621 1.00 11.13 N ATOM 0 H LYS A 44 10.246 -14.558 -12.028 1.00 74.30 H new ATOM 0 HA LYS A 44 10.129 -11.929 -12.862 1.00 73.41 H new ATOM 0 HB2 LYS A 44 12.496 -11.936 -12.609 1.00 32.23 H new ATOM 0 HB3 LYS A 44 11.887 -13.097 -11.446 1.00 32.23 H new ATOM 0 HG2 LYS A 44 12.418 -14.940 -13.069 1.00 62.41 H new ATOM 0 HG3 LYS A 44 13.115 -13.750 -14.149 1.00 62.41 H new ATOM 0 HD2 LYS A 44 14.509 -13.076 -11.971 1.00 3.30 H new ATOM 0 HD3 LYS A 44 14.119 -14.712 -11.480 1.00 3.30 H new ATOM 0 HE2 LYS A 44 15.195 -15.657 -13.418 1.00 0.34 H new ATOM 0 HE3 LYS A 44 15.317 -14.094 -14.202 1.00 0.34 H new ATOM 0 HZ1 LYS A 44 17.427 -14.767 -13.256 1.00 11.13 H new ATOM 0 HZ2 LYS A 44 16.856 -13.375 -12.469 1.00 11.13 H new ATOM 0 HZ3 LYS A 44 16.738 -14.889 -11.709 1.00 11.13 H new ATOM 767 N TYR A 45 10.752 -14.004 -15.299 1.00 11.03 N ATOM 768 CA TYR A 45 10.887 -14.121 -16.747 1.00 53.11 C ATOM 769 C TYR A 45 9.814 -13.305 -17.462 1.00 52.44 C ATOM 770 O TYR A 45 10.018 -12.840 -18.583 1.00 4.14 O ATOM 771 CB TYR A 45 10.796 -15.587 -17.172 1.00 21.34 C ATOM 772 CG TYR A 45 10.746 -15.782 -18.671 1.00 10.42 C ATOM 773 CD1 TYR A 45 9.539 -15.741 -19.357 1.00 32.42 C ATOM 774 CD2 TYR A 45 11.908 -16.003 -19.401 1.00 61.42 C ATOM 775 CE1 TYR A 45 9.490 -15.920 -20.726 1.00 3.54 C ATOM 776 CE2 TYR A 45 11.868 -16.181 -20.770 1.00 13.31 C ATOM 777 CZ TYR A 45 10.657 -16.138 -21.428 1.00 70.41 C ATOM 778 OH TYR A 45 10.613 -16.314 -22.792 1.00 33.24 O ATOM 0 H TYR A 45 10.632 -14.893 -14.813 1.00 11.03 H new ATOM 0 HA TYR A 45 11.864 -13.728 -17.028 1.00 53.11 H new ATOM 0 HB2 TYR A 45 11.655 -16.126 -16.773 1.00 21.34 H new ATOM 0 HB3 TYR A 45 9.906 -16.031 -16.727 1.00 21.34 H new ATOM 0 HD1 TYR A 45 8.624 -15.566 -18.811 1.00 32.42 H new ATOM 0 HD2 TYR A 45 12.858 -16.036 -18.889 1.00 61.42 H new ATOM 0 HE1 TYR A 45 8.543 -15.889 -21.244 1.00 3.54 H new ATOM 0 HE2 TYR A 45 12.780 -16.353 -21.322 1.00 13.31 H new ATOM 0 HH TYR A 45 11.521 -16.455 -23.133 1.00 33.24 H new ATOM 788 N ARG A 46 8.673 -13.135 -16.803 1.00 12.23 N ATOM 789 CA ARG A 46 7.567 -12.375 -17.374 1.00 14.23 C ATOM 790 C ARG A 46 8.037 -11.003 -17.846 1.00 54.31 C ATOM 791 O ARG A 46 7.657 -10.541 -18.923 1.00 73.34 O ATOM 792 CB ARG A 46 6.445 -12.217 -16.347 1.00 2.34 C ATOM 793 CG ARG A 46 5.060 -12.125 -16.968 1.00 3.24 C ATOM 794 CD ARG A 46 4.415 -13.495 -17.096 1.00 73.53 C ATOM 795 NE ARG A 46 4.742 -14.137 -18.368 1.00 3.41 N ATOM 796 CZ ARG A 46 4.542 -15.427 -18.613 1.00 62.13 C ATOM 797 NH1 ARG A 46 4.020 -16.209 -17.679 1.00 72.31 N ATOM 798 NH2 ARG A 46 4.864 -15.937 -19.795 1.00 53.12 N ATOM 0 H ARG A 46 8.490 -13.513 -15.873 1.00 12.23 H new ATOM 0 HA ARG A 46 7.187 -12.925 -18.235 1.00 14.23 H new ATOM 0 HB2 ARG A 46 6.471 -13.063 -15.660 1.00 2.34 H new ATOM 0 HB3 ARG A 46 6.629 -11.320 -15.755 1.00 2.34 H new ATOM 0 HG2 ARG A 46 4.428 -11.480 -16.357 1.00 3.24 H new ATOM 0 HG3 ARG A 46 5.131 -11.662 -17.952 1.00 3.24 H new ATOM 0 HD2 ARG A 46 4.746 -14.130 -16.274 1.00 73.53 H new ATOM 0 HD3 ARG A 46 3.333 -13.396 -17.007 1.00 73.53 H new ATOM 0 HE ARG A 46 5.146 -13.563 -19.108 1.00 3.41 H new ATOM 0 HH11 ARG A 46 3.771 -15.821 -16.769 1.00 72.31 H new ATOM 0 HH12 ARG A 46 3.867 -17.199 -17.870 1.00 72.31 H new ATOM 0 HH21 ARG A 46 5.266 -15.338 -20.517 1.00 53.12 H new ATOM 0 HH22 ARG A 46 4.710 -16.928 -19.982 1.00 53.12 H new ATOM 812 N ARG A 47 8.865 -10.354 -17.034 1.00 24.01 N ATOM 813 CA ARG A 47 9.385 -9.034 -17.367 1.00 2.54 C ATOM 814 C ARG A 47 10.321 -9.106 -18.569 1.00 41.31 C ATOM 815 O ARG A 47 10.269 -8.260 -19.461 1.00 74.22 O ATOM 816 CB ARG A 47 10.122 -8.435 -16.168 1.00 71.24 C ATOM 817 CG ARG A 47 9.978 -6.926 -16.056 1.00 44.31 C ATOM 818 CD ARG A 47 8.791 -6.543 -15.185 1.00 44.04 C ATOM 819 NE ARG A 47 8.280 -5.214 -15.509 1.00 61.25 N ATOM 820 CZ ARG A 47 7.058 -4.800 -15.195 1.00 25.10 C ATOM 821 NH1 ARG A 47 6.227 -5.607 -14.551 1.00 23.14 N ATOM 822 NH2 ARG A 47 6.666 -3.575 -15.523 1.00 34.13 N ATOM 0 H ARG A 47 9.190 -10.722 -16.140 1.00 24.01 H new ATOM 0 HA ARG A 47 8.541 -8.393 -17.623 1.00 2.54 H new ATOM 0 HB2 ARG A 47 9.747 -8.896 -15.254 1.00 71.24 H new ATOM 0 HB3 ARG A 47 11.180 -8.686 -16.240 1.00 71.24 H new ATOM 0 HG2 ARG A 47 10.890 -6.502 -15.636 1.00 44.31 H new ATOM 0 HG3 ARG A 47 9.855 -6.496 -17.050 1.00 44.31 H new ATOM 0 HD2 ARG A 47 7.996 -7.278 -15.312 1.00 44.04 H new ATOM 0 HD3 ARG A 47 9.087 -6.572 -14.136 1.00 44.04 H new ATOM 0 HE ARG A 47 8.895 -4.568 -16.004 1.00 61.25 H new ATOM 0 HH11 ARG A 47 6.526 -6.548 -14.296 1.00 23.14 H new ATOM 0 HH12 ARG A 47 5.289 -5.287 -14.311 1.00 23.14 H new ATOM 0 HH21 ARG A 47 7.304 -2.951 -16.017 1.00 34.13 H new ATOM 0 HH22 ARG A 47 5.727 -3.258 -15.281 1.00 34.13 H new ATOM 836 N MET A 48 11.177 -10.123 -18.585 1.00 52.55 N ATOM 837 CA MET A 48 12.126 -10.305 -19.678 1.00 71.32 C ATOM 838 C MET A 48 11.397 -10.571 -20.992 1.00 64.31 C ATOM 839 O MET A 48 11.938 -10.335 -22.073 1.00 72.33 O ATOM 840 CB MET A 48 13.079 -11.461 -19.367 1.00 72.54 C ATOM 841 CG MET A 48 14.318 -11.037 -18.596 1.00 4.21 C ATOM 842 SD MET A 48 13.992 -10.792 -16.839 1.00 31.21 S ATOM 843 CE MET A 48 14.056 -9.005 -16.728 1.00 34.11 C ATOM 0 H MET A 48 11.233 -10.833 -17.855 1.00 52.55 H new ATOM 0 HA MET A 48 12.703 -9.386 -19.782 1.00 71.32 H new ATOM 0 HB2 MET A 48 12.544 -12.217 -18.792 1.00 72.54 H new ATOM 0 HB3 MET A 48 13.386 -11.930 -20.302 1.00 72.54 H new ATOM 0 HG2 MET A 48 15.093 -11.794 -18.716 1.00 4.21 H new ATOM 0 HG3 MET A 48 14.708 -10.112 -19.022 1.00 4.21 H new ATOM 0 HE1 MET A 48 13.873 -8.698 -15.698 1.00 34.11 H new ATOM 0 HE2 MET A 48 15.040 -8.656 -17.041 1.00 34.11 H new ATOM 0 HE3 MET A 48 13.294 -8.573 -17.377 1.00 34.11 H new ATOM 853 N LEU A 49 10.167 -11.063 -20.891 1.00 71.24 N ATOM 854 CA LEU A 49 9.363 -11.361 -22.071 1.00 74.34 C ATOM 855 C LEU A 49 9.290 -10.153 -23.000 1.00 24.04 C ATOM 856 O LEU A 49 9.152 -10.297 -24.215 1.00 44.15 O ATOM 857 CB LEU A 49 7.954 -11.788 -21.659 1.00 73.54 C ATOM 858 CG LEU A 49 7.167 -12.597 -22.692 1.00 45.45 C ATOM 859 CD1 LEU A 49 6.132 -13.475 -22.007 1.00 44.12 C ATOM 860 CD2 LEU A 49 6.501 -11.670 -23.699 1.00 43.35 C ATOM 0 H LEU A 49 9.705 -11.264 -20.004 1.00 71.24 H new ATOM 0 HA LEU A 49 9.841 -12.180 -22.608 1.00 74.34 H new ATOM 0 HB2 LEU A 49 8.028 -12.378 -20.745 1.00 73.54 H new ATOM 0 HB3 LEU A 49 7.382 -10.893 -21.416 1.00 73.54 H new ATOM 0 HG LEU A 49 7.863 -13.243 -23.227 1.00 45.45 H new ATOM 0 HD11 LEU A 49 5.582 -14.043 -22.758 1.00 44.12 H new ATOM 0 HD12 LEU A 49 6.632 -14.163 -21.326 1.00 44.12 H new ATOM 0 HD13 LEU A 49 5.438 -12.849 -21.446 1.00 44.12 H new ATOM 0 HD21 LEU A 49 5.946 -12.262 -24.426 1.00 43.35 H new ATOM 0 HD22 LEU A 49 5.817 -10.999 -23.179 1.00 43.35 H new ATOM 0 HD23 LEU A 49 7.263 -11.084 -24.214 1.00 43.35 H new