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 165:sc= -0.407 USER MOD Set 1.2: A 12 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 21 CYS SG : rot 145:sc= 0.393 USER MOD Set 1.4: A 24 CYS SG : rot -53:sc= 0.0628 USER MOD Single : A 7 LYS NZ :NH3+ -125:sc= -1.14 (180deg=-5.29!) 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 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 43:sc= -0.0865 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -160:sc= -0.0349 (180deg=-0.283) USER MOD Single : A 27 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0972) USER MOD Single : A 28 THR OG1 : rot -160:sc= -2.53 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 5.809 1.975 1.287 1.00 31.11 N ATOM 143 CA LYS A 7 5.242 2.351 -0.002 1.00 12.54 C ATOM 144 C LYS A 7 5.987 3.541 -0.597 1.00 40.44 C ATOM 145 O LYS A 7 6.898 4.090 0.022 1.00 11.21 O ATOM 146 CB LYS A 7 3.757 2.689 0.151 1.00 62.11 C ATOM 147 CG LYS A 7 3.472 3.693 1.256 1.00 54.15 C ATOM 148 CD LYS A 7 2.286 3.266 2.104 1.00 65.52 C ATOM 149 CE LYS A 7 1.018 3.149 1.272 1.00 60.12 C ATOM 150 NZ LYS A 7 -0.130 2.649 2.078 1.00 65.03 N ATOM 0 HA LYS A 7 5.348 1.504 -0.679 1.00 12.54 H new ATOM 0 HB2 LYS A 7 3.384 3.085 -0.793 1.00 62.11 H new ATOM 0 HB3 LYS A 7 3.203 1.772 0.353 1.00 62.11 H new ATOM 0 HG2 LYS A 7 4.353 3.799 1.889 1.00 54.15 H new ATOM 0 HG3 LYS A 7 3.274 4.671 0.818 1.00 54.15 H new ATOM 0 HD2 LYS A 7 2.502 2.308 2.577 1.00 65.52 H new ATOM 0 HD3 LYS A 7 2.131 3.989 2.905 1.00 65.52 H new ATOM 0 HE2 LYS A 7 0.769 4.123 0.851 1.00 60.12 H new ATOM 0 HE3 LYS A 7 1.194 2.475 0.434 1.00 60.12 H new ATOM 0 HZ1 LYS A 7 -0.534 1.806 1.622 1.00 65.03 H new ATOM 0 HZ2 LYS A 7 0.198 2.402 3.033 1.00 65.03 H new ATOM 0 HZ3 LYS A 7 -0.857 3.390 2.143 1.00 65.03 H new ATOM 164 N LYS A 8 5.592 3.938 -1.803 1.00 3.23 N ATOM 165 CA LYS A 8 6.219 5.065 -2.482 1.00 62.15 C ATOM 166 C LYS A 8 5.201 5.833 -3.318 1.00 20.11 C ATOM 167 O LYS A 8 4.243 5.253 -3.833 1.00 31.24 O ATOM 168 CB LYS A 8 7.364 4.577 -3.373 1.00 14.00 C ATOM 169 CG LYS A 8 8.218 5.700 -3.935 1.00 63.40 C ATOM 170 CD LYS A 8 9.140 5.202 -5.036 1.00 22.40 C ATOM 171 CE LYS A 8 8.391 5.006 -6.344 1.00 14.00 C ATOM 172 NZ LYS A 8 9.250 5.299 -7.525 1.00 63.52 N ATOM 0 H LYS A 8 4.840 3.495 -2.330 1.00 3.23 H new ATOM 0 HA LYS A 8 6.619 5.737 -1.723 1.00 62.15 H new ATOM 0 HB2 LYS A 8 7.998 3.902 -2.798 1.00 14.00 H new ATOM 0 HB3 LYS A 8 6.950 3.999 -4.199 1.00 14.00 H new ATOM 0 HG2 LYS A 8 7.574 6.487 -4.327 1.00 63.40 H new ATOM 0 HG3 LYS A 8 8.811 6.143 -3.135 1.00 63.40 H new ATOM 0 HD2 LYS A 8 9.951 5.915 -5.183 1.00 22.40 H new ATOM 0 HD3 LYS A 8 9.596 4.260 -4.732 1.00 22.40 H new ATOM 0 HE2 LYS A 8 8.028 3.980 -6.404 1.00 14.00 H new ATOM 0 HE3 LYS A 8 7.516 5.655 -6.362 1.00 14.00 H new ATOM 0 HZ1 LYS A 8 8.702 5.154 -8.397 1.00 63.52 H new ATOM 0 HZ2 LYS A 8 9.576 6.286 -7.481 1.00 63.52 H new ATOM 0 HZ3 LYS A 8 10.073 4.663 -7.522 1.00 63.52 H new ATOM 186 N CYS A 9 5.414 7.137 -3.451 1.00 54.14 N ATOM 187 CA CYS A 9 4.514 7.984 -4.227 1.00 31.34 C ATOM 188 C CYS A 9 4.670 7.719 -5.720 1.00 71.42 C ATOM 189 O CYS A 9 5.730 7.941 -6.307 1.00 12.33 O ATOM 190 CB CYS A 9 4.783 9.458 -3.926 1.00 11.41 C ATOM 191 SG CYS A 9 3.609 10.595 -4.702 1.00 4.15 S ATOM 0 H CYS A 9 6.202 7.631 -3.032 1.00 54.14 H new ATOM 0 HA CYS A 9 3.490 7.744 -3.940 1.00 31.34 H new ATOM 0 HB2 CYS A 9 4.759 9.608 -2.847 1.00 11.41 H new ATOM 0 HB3 CYS A 9 5.790 9.708 -4.260 1.00 11.41 H new ATOM 0 HG CYS A 9 3.716 11.769 -4.155 1.00 4.15 H new ATOM 196 N PRO A 10 3.593 7.232 -6.352 1.00 12.52 N ATOM 197 CA PRO A 10 3.585 6.925 -7.785 1.00 52.12 C ATOM 198 C PRO A 10 3.644 8.182 -8.647 1.00 21.14 C ATOM 199 O PRO A 10 3.756 8.104 -9.870 1.00 54.24 O ATOM 200 CB PRO A 10 2.252 6.200 -7.986 1.00 73.15 C ATOM 201 CG PRO A 10 1.382 6.694 -6.883 1.00 30.43 C ATOM 202 CD PRO A 10 2.296 6.943 -5.715 1.00 74.13 C ATOM 0 HA PRO A 10 4.454 6.337 -8.081 1.00 52.12 H new ATOM 0 HB2 PRO A 10 1.821 6.426 -8.961 1.00 73.15 H new ATOM 0 HB3 PRO A 10 2.378 5.118 -7.937 1.00 73.15 H new ATOM 0 HG2 PRO A 10 0.863 7.607 -7.174 1.00 30.43 H new ATOM 0 HG3 PRO A 10 0.617 5.960 -6.630 1.00 30.43 H new ATOM 0 HD2 PRO A 10 1.952 7.779 -5.107 1.00 74.13 H new ATOM 0 HD3 PRO A 10 2.355 6.075 -5.059 1.00 74.13 H new ATOM 210 N LYS A 11 3.568 9.340 -8.001 1.00 52.33 N ATOM 211 CA LYS A 11 3.613 10.615 -8.708 1.00 63.23 C ATOM 212 C LYS A 11 5.029 11.182 -8.716 1.00 61.41 C ATOM 213 O LYS A 11 5.516 11.647 -9.748 1.00 31.44 O ATOM 214 CB LYS A 11 2.656 11.616 -8.058 1.00 44.31 C ATOM 215 CG LYS A 11 1.405 11.882 -8.878 1.00 54.15 C ATOM 216 CD LYS A 11 0.513 10.655 -8.948 1.00 11.42 C ATOM 217 CE LYS A 11 -0.619 10.845 -9.945 1.00 53.43 C ATOM 218 NZ LYS A 11 -1.631 11.822 -9.458 1.00 0.12 N ATOM 0 H LYS A 11 3.475 9.422 -6.989 1.00 52.33 H new ATOM 0 HA LYS A 11 3.303 10.442 -9.739 1.00 63.23 H new ATOM 0 HB2 LYS A 11 2.364 11.242 -7.076 1.00 44.31 H new ATOM 0 HB3 LYS A 11 3.182 12.557 -7.897 1.00 44.31 H new ATOM 0 HG2 LYS A 11 0.851 12.711 -8.439 1.00 54.15 H new ATOM 0 HG3 LYS A 11 1.687 12.186 -9.886 1.00 54.15 H new ATOM 0 HD2 LYS A 11 1.108 9.787 -9.233 1.00 11.42 H new ATOM 0 HD3 LYS A 11 0.099 10.448 -7.961 1.00 11.42 H new ATOM 0 HE2 LYS A 11 -0.211 11.188 -10.896 1.00 53.43 H new ATOM 0 HE3 LYS A 11 -1.102 9.886 -10.133 1.00 53.43 H new ATOM 0 HZ1 LYS A 11 -2.385 11.923 -10.167 1.00 0.12 H new ATOM 0 HZ2 LYS A 11 -2.039 11.482 -8.564 1.00 0.12 H new ATOM 0 HZ3 LYS A 11 -1.176 12.744 -9.303 1.00 0.12 H new ATOM 232 N CYS A 12 5.685 11.140 -7.561 1.00 72.21 N ATOM 233 CA CYS A 12 7.047 11.649 -7.436 1.00 73.10 C ATOM 234 C CYS A 12 8.047 10.503 -7.319 1.00 51.15 C ATOM 235 O CYS A 12 8.982 10.399 -8.112 1.00 62.43 O ATOM 236 CB CYS A 12 7.160 12.566 -6.218 1.00 42.42 C ATOM 237 SG CYS A 12 5.783 13.724 -6.036 1.00 45.25 S ATOM 0 H CYS A 12 5.296 10.759 -6.698 1.00 72.21 H new ATOM 0 HA CYS A 12 7.280 12.220 -8.335 1.00 73.10 H new ATOM 0 HB2 CYS A 12 7.226 11.952 -5.319 1.00 42.42 H new ATOM 0 HB3 CYS A 12 8.089 13.131 -6.287 1.00 42.42 H new ATOM 0 HG CYS A 12 5.968 14.455 -4.977 1.00 45.25 H new ATOM 242 N GLY A 13 7.843 9.645 -6.324 1.00 65.23 N ATOM 243 CA GLY A 13 8.736 8.520 -6.121 1.00 60.33 C ATOM 244 C GLY A 13 9.408 8.550 -4.762 1.00 51.12 C ATOM 245 O GLY A 13 10.527 8.061 -4.603 1.00 34.30 O ATOM 0 H GLY A 13 7.075 9.709 -5.655 1.00 65.23 H new ATOM 0 HA2 GLY A 13 8.175 7.591 -6.225 1.00 60.33 H new ATOM 0 HA3 GLY A 13 9.499 8.520 -6.900 1.00 60.33 H new ATOM 249 N LEU A 14 8.725 9.128 -3.780 1.00 32.31 N ATOM 250 CA LEU A 14 9.262 9.221 -2.427 1.00 43.44 C ATOM 251 C LEU A 14 8.752 8.078 -1.557 1.00 33.15 C ATOM 252 O LEU A 14 7.552 7.802 -1.518 1.00 11.12 O ATOM 253 CB LEU A 14 8.883 10.565 -1.799 1.00 33.43 C ATOM 254 CG LEU A 14 8.836 10.600 -0.270 1.00 70.14 C ATOM 255 CD1 LEU A 14 10.207 10.297 0.313 1.00 2.20 C ATOM 256 CD2 LEU A 14 8.335 11.952 0.215 1.00 64.12 C ATOM 0 H LEU A 14 7.799 9.539 -3.895 1.00 32.31 H new ATOM 0 HA LEU A 14 10.348 9.148 -2.488 1.00 43.44 H new ATOM 0 HB2 LEU A 14 9.596 11.316 -2.138 1.00 33.43 H new ATOM 0 HB3 LEU A 14 7.905 10.859 -2.180 1.00 33.43 H new ATOM 0 HG LEU A 14 8.142 9.833 0.072 1.00 70.14 H new ATOM 0 HD11 LEU A 14 10.154 10.326 1.401 1.00 2.20 H new ATOM 0 HD12 LEU A 14 10.528 9.306 -0.008 1.00 2.20 H new ATOM 0 HD13 LEU A 14 10.923 11.041 -0.036 1.00 2.20 H new ATOM 0 HD21 LEU A 14 8.308 11.960 1.305 1.00 64.12 H new ATOM 0 HD22 LEU A 14 9.005 12.736 -0.137 1.00 64.12 H new ATOM 0 HD23 LEU A 14 7.333 12.130 -0.175 1.00 64.12 H new ATOM 268 N TYR A 15 9.669 7.417 -0.859 1.00 73.04 N ATOM 269 CA TYR A 15 9.311 6.302 0.010 1.00 43.24 C ATOM 270 C TYR A 15 8.833 6.803 1.369 1.00 63.41 C ATOM 271 O TYR A 15 9.313 7.819 1.874 1.00 55.40 O ATOM 272 CB TYR A 15 10.507 5.365 0.190 1.00 4.31 C ATOM 273 CG TYR A 15 10.722 4.426 -0.975 1.00 24.22 C ATOM 274 CD1 TYR A 15 11.455 4.824 -2.086 1.00 73.22 C ATOM 275 CD2 TYR A 15 10.194 3.141 -0.964 1.00 45.44 C ATOM 276 CE1 TYR A 15 11.654 3.970 -3.154 1.00 13.41 C ATOM 277 CE2 TYR A 15 10.389 2.280 -2.026 1.00 75.01 C ATOM 278 CZ TYR A 15 11.119 2.699 -3.119 1.00 33.20 C ATOM 279 OH TYR A 15 11.316 1.845 -4.180 1.00 32.14 O ATOM 0 H TYR A 15 10.665 7.634 -0.878 1.00 73.04 H new ATOM 0 HA TYR A 15 8.496 5.753 -0.461 1.00 43.24 H new ATOM 0 HB2 TYR A 15 11.407 5.962 0.335 1.00 4.31 H new ATOM 0 HB3 TYR A 15 10.364 4.778 1.097 1.00 4.31 H new ATOM 0 HD1 TYR A 15 11.877 5.818 -2.115 1.00 73.22 H new ATOM 0 HD2 TYR A 15 9.621 2.810 -0.110 1.00 45.44 H new ATOM 0 HE1 TYR A 15 12.225 4.296 -4.011 1.00 13.41 H new ATOM 0 HE2 TYR A 15 9.972 1.284 -2.001 1.00 75.01 H new ATOM 0 HH TYR A 15 10.875 0.989 -3.997 1.00 32.14 H new ATOM 289 N THR A 16 7.885 6.082 1.958 1.00 14.02 N ATOM 290 CA THR A 16 7.340 6.451 3.258 1.00 44.21 C ATOM 291 C THR A 16 6.371 5.393 3.769 1.00 11.54 C ATOM 292 O THR A 16 6.141 4.377 3.112 1.00 32.04 O ATOM 293 CB THR A 16 6.614 7.810 3.198 1.00 21.14 C ATOM 294 OG1 THR A 16 6.251 8.229 4.518 1.00 3.21 O ATOM 295 CG2 THR A 16 5.370 7.720 2.328 1.00 1.25 C ATOM 0 H THR A 16 7.478 5.238 1.555 1.00 14.02 H new ATOM 0 HA THR A 16 8.184 6.528 3.944 1.00 44.21 H new ATOM 0 HB THR A 16 7.292 8.542 2.759 1.00 21.14 H new ATOM 0 HG1 THR A 16 6.996 8.059 5.132 1.00 3.21 H new ATOM 0 HG21 THR A 16 4.874 8.690 2.301 1.00 1.25 H new ATOM 0 HG22 THR A 16 5.654 7.429 1.317 1.00 1.25 H new ATOM 0 HG23 THR A 16 4.689 6.976 2.742 1.00 1.25 H new ATOM 303 N LEU A 17 5.803 5.636 4.946 1.00 11.23 N ATOM 304 CA LEU A 17 4.856 4.702 5.546 1.00 15.34 C ATOM 305 C LEU A 17 3.586 5.423 5.987 1.00 20.34 C ATOM 306 O LEU A 17 2.682 4.815 6.562 1.00 3.50 O ATOM 307 CB LEU A 17 5.495 3.994 6.741 1.00 70.43 C ATOM 308 CG LEU A 17 6.481 2.872 6.408 1.00 41.43 C ATOM 309 CD1 LEU A 17 7.561 2.778 7.474 1.00 71.44 C ATOM 310 CD2 LEU A 17 5.750 1.545 6.267 1.00 72.10 C ATOM 0 H LEU A 17 5.982 6.471 5.503 1.00 11.23 H new ATOM 0 HA LEU A 17 4.588 3.960 4.793 1.00 15.34 H new ATOM 0 HB2 LEU A 17 6.014 4.739 7.345 1.00 70.43 H new ATOM 0 HB3 LEU A 17 4.699 3.580 7.360 1.00 70.43 H new ATOM 0 HG LEU A 17 6.959 3.103 5.456 1.00 41.43 H new ATOM 0 HD11 LEU A 17 8.253 1.975 7.221 1.00 71.44 H new ATOM 0 HD12 LEU A 17 8.104 3.722 7.526 1.00 71.44 H new ATOM 0 HD13 LEU A 17 7.101 2.570 8.440 1.00 71.44 H new ATOM 0 HD21 LEU A 17 6.466 0.758 6.030 1.00 72.10 H new ATOM 0 HD22 LEU A 17 5.245 1.306 7.203 1.00 72.10 H new ATOM 0 HD23 LEU A 17 5.014 1.618 5.466 1.00 72.10 H new ATOM 322 N LYS A 18 3.523 6.722 5.714 1.00 32.44 N ATOM 323 CA LYS A 18 2.363 7.526 6.080 1.00 74.04 C ATOM 324 C LYS A 18 1.233 7.338 5.072 1.00 10.42 C ATOM 325 O LYS A 18 0.155 7.912 5.224 1.00 42.42 O ATOM 326 CB LYS A 18 2.748 9.005 6.161 1.00 61.04 C ATOM 327 CG LYS A 18 3.649 9.336 7.338 1.00 35.13 C ATOM 328 CD LYS A 18 2.849 9.515 8.618 1.00 62.15 C ATOM 329 CE LYS A 18 3.595 8.963 9.824 1.00 75.24 C ATOM 330 NZ LYS A 18 4.195 10.048 10.649 1.00 32.22 N ATOM 0 H LYS A 18 4.262 7.241 5.240 1.00 32.44 H new ATOM 0 HA LYS A 18 2.014 7.194 7.058 1.00 74.04 H new ATOM 0 HB2 LYS A 18 3.251 9.292 5.237 1.00 61.04 H new ATOM 0 HB3 LYS A 18 1.840 9.605 6.229 1.00 61.04 H new ATOM 0 HG2 LYS A 18 4.380 8.539 7.473 1.00 35.13 H new ATOM 0 HG3 LYS A 18 4.207 10.248 7.126 1.00 35.13 H new ATOM 0 HD2 LYS A 18 2.639 10.573 8.772 1.00 62.15 H new ATOM 0 HD3 LYS A 18 1.888 9.010 8.521 1.00 62.15 H new ATOM 0 HE2 LYS A 18 2.911 8.377 10.437 1.00 75.24 H new ATOM 0 HE3 LYS A 18 4.380 8.286 9.487 1.00 75.24 H new ATOM 0 HZ1 LYS A 18 4.694 9.631 11.461 1.00 32.22 H new ATOM 0 HZ2 LYS A 18 4.867 10.592 10.071 1.00 32.22 H new ATOM 0 HZ3 LYS A 18 3.443 10.679 10.992 1.00 32.22 H new ATOM 344 N GLU A 19 1.487 6.531 4.048 1.00 51.41 N ATOM 345 CA GLU A 19 0.488 6.269 3.018 1.00 71.44 C ATOM 346 C GLU A 19 0.168 7.538 2.234 1.00 64.22 C ATOM 347 O GLU A 19 -0.755 7.561 1.419 1.00 73.22 O ATOM 348 CB GLU A 19 -0.790 5.708 3.645 1.00 43.14 C ATOM 349 CG GLU A 19 -0.546 4.526 4.569 1.00 74.13 C ATOM 350 CD GLU A 19 -1.663 3.501 4.510 1.00 45.15 C ATOM 351 OE1 GLU A 19 -2.806 3.888 4.189 1.00 45.23 O ATOM 352 OE2 GLU A 19 -1.394 2.313 4.786 1.00 42.32 O ATOM 0 H GLU A 19 2.374 6.048 3.909 1.00 51.41 H new ATOM 0 HA GLU A 19 0.900 5.531 2.329 1.00 71.44 H new ATOM 0 HB2 GLU A 19 -1.288 6.500 4.205 1.00 43.14 H new ATOM 0 HB3 GLU A 19 -1.471 5.403 2.850 1.00 43.14 H new ATOM 0 HG2 GLU A 19 0.396 4.048 4.301 1.00 74.13 H new ATOM 0 HG3 GLU A 19 -0.441 4.885 5.593 1.00 74.13 H new ATOM 359 N ILE A 20 0.937 8.592 2.486 1.00 2.24 N ATOM 360 CA ILE A 20 0.737 9.865 1.805 1.00 13.15 C ATOM 361 C ILE A 20 2.066 10.560 1.535 1.00 31.10 C ATOM 362 O ILE A 20 2.989 10.494 2.348 1.00 4.23 O ATOM 363 CB ILE A 20 -0.165 10.807 2.626 1.00 74.25 C ATOM 364 CG1 ILE A 20 -1.537 10.168 2.851 1.00 74.03 C ATOM 365 CG2 ILE A 20 -0.308 12.148 1.922 1.00 23.32 C ATOM 366 CD1 ILE A 20 -2.373 10.074 1.593 1.00 23.45 C ATOM 0 H ILE A 20 1.705 8.589 3.157 1.00 2.24 H new ATOM 0 HA ILE A 20 0.248 9.642 0.857 1.00 13.15 H new ATOM 0 HB ILE A 20 0.299 10.976 3.598 1.00 74.25 H new ATOM 0 HG12 ILE A 20 -1.400 9.168 3.262 1.00 74.03 H new ATOM 0 HG13 ILE A 20 -2.081 10.748 3.597 1.00 74.03 H new ATOM 0 HG21 ILE A 20 -0.948 12.803 2.513 1.00 23.32 H new ATOM 0 HG22 ILE A 20 0.675 12.606 1.809 1.00 23.32 H new ATOM 0 HG23 ILE A 20 -0.753 11.997 0.939 1.00 23.32 H new ATOM 0 HD11 ILE A 20 -3.332 9.611 1.827 1.00 23.45 H new ATOM 0 HD12 ILE A 20 -2.541 11.074 1.192 1.00 23.45 H new ATOM 0 HD13 ILE A 20 -1.849 9.469 0.853 1.00 23.45 H new ATOM 378 N CYS A 21 2.158 11.225 0.389 1.00 2.12 N ATOM 379 CA CYS A 21 3.375 11.934 0.011 1.00 22.30 C ATOM 380 C CYS A 21 3.424 13.313 0.658 1.00 65.20 C ATOM 381 O CYS A 21 2.630 14.201 0.347 1.00 62.41 O ATOM 382 CB CYS A 21 3.461 12.067 -1.511 1.00 5.14 C ATOM 383 SG CYS A 21 4.955 12.901 -2.095 1.00 21.15 S ATOM 0 H CYS A 21 1.404 11.288 -0.295 1.00 2.12 H new ATOM 0 HA CYS A 21 4.228 11.356 0.366 1.00 22.30 H new ATOM 0 HB2 CYS A 21 3.416 11.073 -1.955 1.00 5.14 H new ATOM 0 HB3 CYS A 21 2.589 12.615 -1.867 1.00 5.14 H new ATOM 0 HG CYS A 21 5.337 12.370 -3.219 1.00 21.15 H new ATOM 388 N PRO A 22 4.378 13.500 1.583 1.00 13.42 N ATOM 389 CA PRO A 22 4.553 14.769 2.295 1.00 4.13 C ATOM 390 C PRO A 22 5.080 15.875 1.388 1.00 71.45 C ATOM 391 O PRO A 22 5.192 17.031 1.799 1.00 34.45 O ATOM 392 CB PRO A 22 5.581 14.429 3.377 1.00 45.34 C ATOM 393 CG PRO A 22 6.341 13.272 2.829 1.00 72.45 C ATOM 394 CD PRO A 22 5.359 12.486 2.004 1.00 63.11 C ATOM 0 HA PRO A 22 3.610 15.150 2.688 1.00 4.13 H new ATOM 0 HB2 PRO A 22 6.239 15.275 3.578 1.00 45.34 H new ATOM 0 HB3 PRO A 22 5.095 14.173 4.318 1.00 45.34 H new ATOM 0 HG2 PRO A 22 7.180 13.609 2.221 1.00 72.45 H new ATOM 0 HG3 PRO A 22 6.754 12.661 3.631 1.00 72.45 H new ATOM 0 HD2 PRO A 22 5.841 12.013 1.148 1.00 63.11 H new ATOM 0 HD3 PRO A 22 4.891 11.691 2.585 1.00 63.11 H new ATOM 402 N LYS A 23 5.402 15.514 0.150 1.00 44.44 N ATOM 403 CA LYS A 23 5.916 16.477 -0.818 1.00 44.11 C ATOM 404 C LYS A 23 4.774 17.175 -1.551 1.00 21.24 C ATOM 405 O LYS A 23 4.624 18.394 -1.467 1.00 10.01 O ATOM 406 CB LYS A 23 6.831 15.778 -1.826 1.00 32.10 C ATOM 407 CG LYS A 23 8.213 16.399 -1.926 1.00 42.53 C ATOM 408 CD LYS A 23 8.968 16.296 -0.611 1.00 1.02 C ATOM 409 CE LYS A 23 10.462 16.500 -0.808 1.00 44.35 C ATOM 410 NZ LYS A 23 11.083 15.368 -1.550 1.00 2.12 N ATOM 0 H LYS A 23 5.316 14.562 -0.207 1.00 44.44 H new ATOM 0 HA LYS A 23 6.489 17.229 -0.276 1.00 44.11 H new ATOM 0 HB2 LYS A 23 6.933 14.730 -1.546 1.00 32.10 H new ATOM 0 HB3 LYS A 23 6.360 15.801 -2.809 1.00 32.10 H new ATOM 0 HG2 LYS A 23 8.780 15.901 -2.712 1.00 42.53 H new ATOM 0 HG3 LYS A 23 8.122 17.447 -2.213 1.00 42.53 H new ATOM 0 HD2 LYS A 23 8.587 17.041 0.088 1.00 1.02 H new ATOM 0 HD3 LYS A 23 8.789 15.318 -0.163 1.00 1.02 H new ATOM 0 HE2 LYS A 23 10.633 17.429 -1.353 1.00 44.35 H new ATOM 0 HE3 LYS A 23 10.945 16.606 0.163 1.00 44.35 H new ATOM 0 HZ1 LYS A 23 12.109 15.361 -1.377 1.00 2.12 H new ATOM 0 HZ2 LYS A 23 10.671 14.471 -1.223 1.00 2.12 H new ATOM 0 HZ3 LYS A 23 10.904 15.481 -2.568 1.00 2.12 H new ATOM 424 N CYS A 24 3.972 16.394 -2.267 1.00 24.31 N ATOM 425 CA CYS A 24 2.843 16.937 -3.013 1.00 71.15 C ATOM 426 C CYS A 24 1.539 16.738 -2.248 1.00 13.13 C ATOM 427 O CYS A 24 0.654 17.592 -2.276 1.00 61.15 O ATOM 428 CB CYS A 24 2.749 16.275 -4.388 1.00 54.41 C ATOM 429 SG CYS A 24 2.451 14.493 -4.330 1.00 54.01 S ATOM 0 H CYS A 24 4.083 15.383 -2.346 1.00 24.31 H new ATOM 0 HA CYS A 24 3.006 18.007 -3.143 1.00 71.15 H new ATOM 0 HB2 CYS A 24 1.946 16.749 -4.953 1.00 54.41 H new ATOM 0 HB3 CYS A 24 3.675 16.460 -4.933 1.00 54.41 H new ATOM 0 HG CYS A 24 3.340 13.929 -3.567 1.00 54.01 H new ATOM 434 N GLY A 25 1.427 15.602 -1.566 1.00 3.54 N ATOM 435 CA GLY A 25 0.227 15.310 -0.804 1.00 42.41 C ATOM 436 C GLY A 25 -0.665 14.297 -1.493 1.00 53.42 C ATOM 437 O GLY A 25 -1.886 14.331 -1.341 1.00 54.52 O ATOM 0 H GLY A 25 2.146 14.879 -1.528 1.00 3.54 H new ATOM 0 HA2 GLY A 25 0.508 14.933 0.179 1.00 42.41 H new ATOM 0 HA3 GLY A 25 -0.332 16.232 -0.644 1.00 42.41 H new ATOM 441 N GLU A 26 -0.055 13.395 -2.256 1.00 12.14 N ATOM 442 CA GLU A 26 -0.804 12.370 -2.973 1.00 61.12 C ATOM 443 C GLU A 26 -0.590 10.998 -2.340 1.00 32.02 C ATOM 444 O GLU A 26 0.521 10.651 -1.939 1.00 64.01 O ATOM 445 CB GLU A 26 -0.384 12.336 -4.444 1.00 52.13 C ATOM 446 CG GLU A 26 -0.974 11.170 -5.219 1.00 24.15 C ATOM 447 CD GLU A 26 -2.462 11.004 -4.980 1.00 4.13 C ATOM 448 OE1 GLU A 26 -3.166 12.031 -4.879 1.00 42.02 O ATOM 449 OE2 GLU A 26 -2.924 9.847 -4.894 1.00 5.04 O ATOM 0 H GLU A 26 0.955 13.354 -2.393 1.00 12.14 H new ATOM 0 HA GLU A 26 -1.863 12.619 -2.911 1.00 61.12 H new ATOM 0 HB2 GLU A 26 -0.686 13.268 -4.921 1.00 52.13 H new ATOM 0 HB3 GLU A 26 0.703 12.286 -4.502 1.00 52.13 H new ATOM 0 HG2 GLU A 26 -0.795 11.319 -6.284 1.00 24.15 H new ATOM 0 HG3 GLU A 26 -0.460 10.252 -4.935 1.00 24.15 H new ATOM 456 N LYS A 27 -1.664 10.220 -2.253 1.00 73.54 N ATOM 457 CA LYS A 27 -1.597 8.884 -1.672 1.00 2.34 C ATOM 458 C LYS A 27 -0.465 8.075 -2.294 1.00 24.43 C ATOM 459 O LYS A 27 -0.265 8.098 -3.509 1.00 50.52 O ATOM 460 CB LYS A 27 -2.927 8.153 -1.866 1.00 4.42 C ATOM 461 CG LYS A 27 -3.184 7.071 -0.832 1.00 4.54 C ATOM 462 CD LYS A 27 -2.924 5.685 -1.398 1.00 54.42 C ATOM 463 CE LYS A 27 -4.185 5.086 -2.002 1.00 40.33 C ATOM 464 NZ LYS A 27 -4.259 5.316 -3.472 1.00 31.14 N ATOM 0 H LYS A 27 -2.592 10.492 -2.578 1.00 73.54 H new ATOM 0 HA LYS A 27 -1.400 8.990 -0.605 1.00 2.34 H new ATOM 0 HB2 LYS A 27 -3.739 8.879 -1.829 1.00 4.42 H new ATOM 0 HB3 LYS A 27 -2.944 7.705 -2.860 1.00 4.42 H new ATOM 0 HG2 LYS A 27 -2.545 7.236 0.035 1.00 4.54 H new ATOM 0 HG3 LYS A 27 -4.215 7.136 -0.485 1.00 4.54 H new ATOM 0 HD2 LYS A 27 -2.146 5.741 -2.159 1.00 54.42 H new ATOM 0 HD3 LYS A 27 -2.551 5.032 -0.609 1.00 54.42 H new ATOM 0 HE2 LYS A 27 -4.211 4.015 -1.800 1.00 40.33 H new ATOM 0 HE3 LYS A 27 -5.061 5.522 -1.522 1.00 40.33 H new ATOM 0 HZ1 LYS A 27 -5.047 4.767 -3.870 1.00 31.14 H new ATOM 0 HZ2 LYS A 27 -4.413 6.328 -3.658 1.00 31.14 H new ATOM 0 HZ3 LYS A 27 -3.368 5.014 -3.916 1.00 31.14 H new ATOM 478 N THR A 28 0.276 7.358 -1.454 1.00 22.40 N ATOM 479 CA THR A 28 1.389 6.542 -1.922 1.00 15.02 C ATOM 480 C THR A 28 0.931 5.125 -2.249 1.00 31.23 C ATOM 481 O THR A 28 -0.130 4.686 -1.804 1.00 61.31 O ATOM 482 CB THR A 28 2.517 6.476 -0.875 1.00 35.40 C ATOM 483 OG1 THR A 28 1.961 6.470 0.445 1.00 54.02 O ATOM 484 CG2 THR A 28 3.465 7.656 -1.027 1.00 23.24 C ATOM 0 H THR A 28 0.125 7.326 -0.446 1.00 22.40 H new ATOM 0 HA THR A 28 1.771 7.016 -2.826 1.00 15.02 H new ATOM 0 HB THR A 28 3.079 5.556 -1.035 1.00 35.40 H new ATOM 0 HG1 THR A 28 2.646 6.745 1.090 1.00 54.02 H new ATOM 0 HG21 THR A 28 4.253 7.588 -0.277 1.00 23.24 H new ATOM 0 HG22 THR A 28 3.909 7.640 -2.022 1.00 23.24 H new ATOM 0 HG23 THR A 28 2.913 8.586 -0.890 1.00 23.24 H new ATOM 492 N VAL A 29 1.738 4.413 -3.029 1.00 35.10 N ATOM 493 CA VAL A 29 1.417 3.043 -3.414 1.00 53.13 C ATOM 494 C VAL A 29 2.655 2.155 -3.369 1.00 51.21 C ATOM 495 O VAL A 29 3.780 2.634 -3.509 1.00 23.13 O ATOM 496 CB VAL A 29 0.809 2.986 -4.828 1.00 42.55 C ATOM 497 CG1 VAL A 29 -0.406 3.896 -4.925 1.00 3.35 C ATOM 498 CG2 VAL A 29 1.851 3.362 -5.871 1.00 54.32 C ATOM 0 H VAL A 29 2.619 4.762 -3.407 1.00 35.10 H new ATOM 0 HA VAL A 29 0.684 2.676 -2.696 1.00 53.13 H new ATOM 0 HB VAL A 29 0.484 1.964 -5.023 1.00 42.55 H new ATOM 0 HG11 VAL A 29 -0.822 3.842 -5.931 1.00 3.35 H new ATOM 0 HG12 VAL A 29 -1.158 3.576 -4.204 1.00 3.35 H new ATOM 0 HG13 VAL A 29 -0.110 4.923 -4.709 1.00 3.35 H new ATOM 0 HG21 VAL A 29 1.404 3.316 -6.864 1.00 54.32 H new ATOM 0 HG22 VAL A 29 2.208 4.374 -5.680 1.00 54.32 H new ATOM 0 HG23 VAL A 29 2.688 2.665 -5.817 1.00 54.32 H new ATOM 508 N ILE A 30 2.439 0.858 -3.174 1.00 40.53 N ATOM 509 CA ILE A 30 3.537 -0.098 -3.113 1.00 23.34 C ATOM 510 C ILE A 30 4.284 -0.164 -4.440 1.00 64.14 C ATOM 511 O ILE A 30 3.756 -0.615 -5.457 1.00 40.21 O ATOM 512 CB ILE A 30 3.036 -1.508 -2.748 1.00 3.44 C ATOM 513 CG1 ILE A 30 2.134 -1.450 -1.514 1.00 5.30 C ATOM 514 CG2 ILE A 30 4.212 -2.442 -2.507 1.00 74.20 C ATOM 515 CD1 ILE A 30 2.801 -0.826 -0.307 1.00 4.11 C ATOM 0 H ILE A 30 1.514 0.446 -3.056 1.00 40.53 H new ATOM 0 HA ILE A 30 4.216 0.251 -2.335 1.00 23.34 H new ATOM 0 HB ILE A 30 2.453 -1.897 -3.583 1.00 3.44 H new ATOM 0 HG12 ILE A 30 1.236 -0.882 -1.757 1.00 5.30 H new ATOM 0 HG13 ILE A 30 1.814 -2.460 -1.260 1.00 5.30 H new ATOM 0 HG21 ILE A 30 3.842 -3.434 -2.250 1.00 74.20 H new ATOM 0 HG22 ILE A 30 4.819 -2.504 -3.410 1.00 74.20 H new ATOM 0 HG23 ILE A 30 4.820 -2.058 -1.688 1.00 74.20 H new ATOM 0 HD11 ILE A 30 2.103 -0.818 0.531 1.00 4.11 H new ATOM 0 HD12 ILE A 30 3.684 -1.406 -0.038 1.00 4.11 H new ATOM 0 HD13 ILE A 30 3.097 0.196 -0.543 1.00 4.11 H new ATOM 527 N PRO A 31 5.544 0.295 -4.433 1.00 41.24 N ATOM 528 CA PRO A 31 6.393 0.298 -5.629 1.00 10.13 C ATOM 529 C PRO A 31 6.804 -1.109 -6.050 1.00 43.11 C ATOM 530 O PRO A 31 7.464 -1.825 -5.298 1.00 63.20 O ATOM 531 CB PRO A 31 7.618 1.105 -5.193 1.00 20.24 C ATOM 532 CG PRO A 31 7.668 0.948 -3.712 1.00 41.10 C ATOM 533 CD PRO A 31 6.238 0.848 -3.257 1.00 14.11 C ATOM 0 HA PRO A 31 5.878 0.715 -6.494 1.00 10.13 H new ATOM 0 HB2 PRO A 31 8.527 0.729 -5.662 1.00 20.24 H new ATOM 0 HB3 PRO A 31 7.523 2.153 -5.477 1.00 20.24 H new ATOM 0 HG2 PRO A 31 8.229 0.056 -3.433 1.00 41.10 H new ATOM 0 HG3 PRO A 31 8.167 1.798 -3.246 1.00 41.10 H new ATOM 0 HD2 PRO A 31 6.137 0.198 -2.388 1.00 14.11 H new ATOM 0 HD3 PRO A 31 5.837 1.821 -2.975 1.00 14.11 H new ATOM 714 N TRP A 42 15.279 -11.387 -22.362 1.00 33.33 N ATOM 715 CA TRP A 42 14.002 -12.079 -22.233 1.00 11.43 C ATOM 716 C TRP A 42 12.964 -11.186 -21.561 1.00 65.40 C ATOM 717 O TRP A 42 11.965 -11.670 -21.031 1.00 71.30 O ATOM 718 CB TRP A 42 14.176 -13.371 -21.433 1.00 33.21 C ATOM 719 CG TRP A 42 14.951 -14.424 -22.165 1.00 74.32 C ATOM 720 CD1 TRP A 42 16.041 -15.106 -21.707 1.00 33.20 C ATOM 721 CD2 TRP A 42 14.696 -14.912 -23.487 1.00 53.31 C ATOM 722 NE1 TRP A 42 16.479 -15.990 -22.665 1.00 4.32 N ATOM 723 CE2 TRP A 42 15.670 -15.890 -23.765 1.00 33.24 C ATOM 724 CE3 TRP A 42 13.737 -14.619 -24.462 1.00 31.44 C ATOM 725 CZ2 TRP A 42 15.713 -16.575 -24.977 1.00 53.32 C ATOM 726 CZ3 TRP A 42 13.781 -15.299 -25.663 1.00 71.24 C ATOM 727 CH2 TRP A 42 14.762 -16.268 -25.913 1.00 72.23 C ATOM 0 HA TRP A 42 13.648 -12.325 -23.234 1.00 11.43 H new ATOM 0 HB2 TRP A 42 14.683 -13.143 -20.495 1.00 33.21 H new ATOM 0 HB3 TRP A 42 13.193 -13.766 -21.177 1.00 33.21 H new ATOM 0 HD1 TRP A 42 16.493 -14.971 -20.735 1.00 33.20 H new ATOM 0 HE1 TRP A 42 17.277 -16.618 -22.571 1.00 4.32 H new ATOM 0 HE3 TRP A 42 12.976 -13.875 -24.279 1.00 31.44 H new ATOM 0 HZ2 TRP A 42 16.469 -17.321 -25.171 1.00 53.32 H new ATOM 0 HZ3 TRP A 42 13.046 -15.080 -26.423 1.00 71.24 H new ATOM 0 HH2 TRP A 42 14.768 -16.783 -26.862 1.00 72.23 H new ATOM 738 N GLY A 43 13.208 -9.880 -21.586 1.00 65.12 N ATOM 739 CA GLY A 43 12.287 -8.940 -20.976 1.00 34.13 C ATOM 740 C GLY A 43 10.861 -9.134 -21.453 1.00 52.24 C ATOM 741 O GLY A 43 9.910 -8.868 -20.718 1.00 73.52 O ATOM 0 H GLY A 43 14.028 -9.456 -22.019 1.00 65.12 H new ATOM 0 HA2 GLY A 43 12.323 -9.052 -19.892 1.00 34.13 H new ATOM 0 HA3 GLY A 43 12.608 -7.923 -21.202 1.00 34.13 H new ATOM 745 N LYS A 44 10.711 -9.596 -22.690 1.00 72.33 N ATOM 746 CA LYS A 44 9.392 -9.825 -23.267 1.00 60.20 C ATOM 747 C LYS A 44 8.893 -11.230 -22.945 1.00 44.12 C ATOM 748 O LYS A 44 7.688 -11.462 -22.839 1.00 25.43 O ATOM 749 CB LYS A 44 9.434 -9.623 -24.784 1.00 32.12 C ATOM 750 CG LYS A 44 9.862 -8.226 -25.200 1.00 34.33 C ATOM 751 CD LYS A 44 10.512 -8.228 -26.574 1.00 33.05 C ATOM 752 CE LYS A 44 12.011 -8.460 -26.481 1.00 21.31 C ATOM 753 NZ LYS A 44 12.570 -8.996 -27.754 1.00 3.31 N ATOM 0 H LYS A 44 11.488 -9.819 -23.312 1.00 72.33 H new ATOM 0 HA LYS A 44 8.702 -9.104 -22.829 1.00 60.20 H new ATOM 0 HB2 LYS A 44 10.120 -10.349 -25.220 1.00 32.12 H new ATOM 0 HB3 LYS A 44 8.447 -9.830 -25.197 1.00 32.12 H new ATOM 0 HG2 LYS A 44 8.995 -7.566 -25.208 1.00 34.33 H new ATOM 0 HG3 LYS A 44 10.561 -7.825 -24.466 1.00 34.33 H new ATOM 0 HD2 LYS A 44 10.060 -9.005 -27.190 1.00 33.05 H new ATOM 0 HD3 LYS A 44 10.320 -7.276 -27.070 1.00 33.05 H new ATOM 0 HE2 LYS A 44 12.509 -7.523 -26.232 1.00 21.31 H new ATOM 0 HE3 LYS A 44 12.221 -9.158 -25.670 1.00 21.31 H new ATOM 0 HZ1 LYS A 44 13.595 -9.141 -27.650 1.00 3.31 H new ATOM 0 HZ2 LYS A 44 12.114 -9.903 -27.979 1.00 3.31 H new ATOM 0 HZ3 LYS A 44 12.393 -8.319 -28.523 1.00 3.31 H new ATOM 767 N TYR A 45 9.826 -12.163 -22.789 1.00 2.44 N ATOM 768 CA TYR A 45 9.480 -13.545 -22.479 1.00 62.01 C ATOM 769 C TYR A 45 8.558 -13.617 -21.266 1.00 32.25 C ATOM 770 O TYR A 45 7.718 -14.512 -21.162 1.00 62.24 O ATOM 771 CB TYR A 45 10.747 -14.363 -22.221 1.00 13.54 C ATOM 772 CG TYR A 45 10.566 -15.847 -22.453 1.00 23.11 C ATOM 773 CD1 TYR A 45 10.033 -16.666 -21.465 1.00 12.51 C ATOM 774 CD2 TYR A 45 10.929 -16.429 -23.662 1.00 30.13 C ATOM 775 CE1 TYR A 45 9.868 -18.021 -21.674 1.00 13.13 C ATOM 776 CE2 TYR A 45 10.766 -17.784 -23.879 1.00 51.13 C ATOM 777 CZ TYR A 45 10.235 -18.575 -22.882 1.00 34.31 C ATOM 778 OH TYR A 45 10.071 -19.925 -23.094 1.00 0.43 O ATOM 0 H TYR A 45 10.827 -11.987 -22.872 1.00 2.44 H new ATOM 0 HA TYR A 45 8.954 -13.963 -23.337 1.00 62.01 H new ATOM 0 HB2 TYR A 45 11.544 -13.997 -22.868 1.00 13.54 H new ATOM 0 HB3 TYR A 45 11.071 -14.201 -21.193 1.00 13.54 H new ATOM 0 HD1 TYR A 45 9.743 -16.236 -20.518 1.00 12.51 H new ATOM 0 HD2 TYR A 45 11.345 -15.812 -24.445 1.00 30.13 H new ATOM 0 HE1 TYR A 45 9.454 -18.644 -20.895 1.00 13.13 H new ATOM 0 HE2 TYR A 45 11.053 -18.221 -24.824 1.00 51.13 H new ATOM 0 HH TYR A 45 10.378 -20.154 -23.996 1.00 0.43 H new ATOM 788 N ARG A 46 8.720 -12.667 -20.350 1.00 34.41 N ATOM 789 CA ARG A 46 7.903 -12.622 -19.144 1.00 25.45 C ATOM 790 C ARG A 46 6.420 -12.536 -19.493 1.00 62.23 C ATOM 791 O ARG A 46 5.653 -13.457 -19.217 1.00 14.43 O ATOM 792 CB ARG A 46 8.303 -11.427 -18.275 1.00 32.41 C ATOM 793 CG ARG A 46 9.390 -11.748 -17.262 1.00 32.12 C ATOM 794 CD ARG A 46 10.777 -11.630 -17.875 1.00 41.44 C ATOM 795 NE ARG A 46 11.788 -12.318 -17.078 1.00 44.24 N ATOM 796 CZ ARG A 46 13.091 -12.259 -17.334 1.00 74.12 C ATOM 797 NH1 ARG A 46 13.536 -11.548 -18.360 1.00 44.41 N ATOM 798 NH2 ARG A 46 13.949 -12.913 -16.563 1.00 22.52 N ATOM 0 H ARG A 46 9.410 -11.919 -20.421 1.00 34.41 H new ATOM 0 HA ARG A 46 8.074 -13.543 -18.586 1.00 25.45 H new ATOM 0 HB2 ARG A 46 8.646 -10.618 -18.920 1.00 32.41 H new ATOM 0 HB3 ARG A 46 7.422 -11.061 -17.747 1.00 32.41 H new ATOM 0 HG2 ARG A 46 9.308 -11.070 -16.412 1.00 32.12 H new ATOM 0 HG3 ARG A 46 9.245 -12.758 -16.879 1.00 32.12 H new ATOM 0 HD2 ARG A 46 10.765 -12.046 -18.882 1.00 41.44 H new ATOM 0 HD3 ARG A 46 11.044 -10.577 -17.968 1.00 41.44 H new ATOM 0 HE ARG A 46 11.478 -12.874 -16.281 1.00 44.24 H new ATOM 0 HH11 ARG A 46 12.878 -11.045 -18.955 1.00 44.41 H new ATOM 0 HH12 ARG A 46 14.536 -11.504 -18.554 1.00 44.41 H new ATOM 0 HH21 ARG A 46 13.609 -13.462 -15.773 1.00 22.52 H new ATOM 0 HH22 ARG A 46 14.949 -12.867 -16.760 1.00 22.52 H new ATOM 812 N ARG A 47 6.025 -11.423 -20.102 1.00 44.14 N ATOM 813 CA ARG A 47 4.635 -11.215 -20.488 1.00 72.14 C ATOM 814 C ARG A 47 4.137 -12.362 -21.363 1.00 10.24 C ATOM 815 O ARG A 47 2.996 -12.805 -21.232 1.00 54.44 O ATOM 816 CB ARG A 47 4.482 -9.888 -21.233 1.00 41.33 C ATOM 817 CG ARG A 47 3.201 -9.144 -20.896 1.00 54.12 C ATOM 818 CD ARG A 47 3.150 -7.785 -21.575 1.00 41.24 C ATOM 819 NE ARG A 47 1.894 -7.087 -21.312 1.00 72.21 N ATOM 820 CZ ARG A 47 1.557 -5.939 -21.889 1.00 53.34 C ATOM 821 NH1 ARG A 47 2.377 -5.362 -22.757 1.00 20.23 N ATOM 822 NH2 ARG A 47 0.396 -5.365 -21.598 1.00 35.33 N ATOM 0 H ARG A 47 6.648 -10.651 -20.339 1.00 44.14 H new ATOM 0 HA ARG A 47 4.033 -11.185 -19.580 1.00 72.14 H new ATOM 0 HB2 ARG A 47 5.335 -9.250 -21.000 1.00 41.33 H new ATOM 0 HB3 ARG A 47 4.510 -10.078 -22.306 1.00 41.33 H new ATOM 0 HG2 ARG A 47 2.342 -9.739 -21.205 1.00 54.12 H new ATOM 0 HG3 ARG A 47 3.127 -9.015 -19.816 1.00 54.12 H new ATOM 0 HD2 ARG A 47 3.983 -7.175 -21.227 1.00 41.24 H new ATOM 0 HD3 ARG A 47 3.275 -7.912 -22.650 1.00 41.24 H new ATOM 0 HE ARG A 47 1.240 -7.504 -20.649 1.00 72.21 H new ATOM 0 HH11 ARG A 47 3.270 -5.800 -22.984 1.00 20.23 H new ATOM 0 HH12 ARG A 47 2.115 -4.480 -23.198 1.00 20.23 H new ATOM 0 HH21 ARG A 47 -0.238 -5.805 -20.931 1.00 35.33 H new ATOM 0 HH22 ARG A 47 0.138 -4.483 -22.041 1.00 35.33 H new ATOM 836 N MET A 48 5.000 -12.837 -22.255 1.00 11.32 N ATOM 837 CA MET A 48 4.647 -13.931 -23.152 1.00 20.55 C ATOM 838 C MET A 48 4.344 -15.202 -22.363 1.00 34.21 C ATOM 839 O MET A 48 3.609 -16.074 -22.830 1.00 51.13 O ATOM 840 CB MET A 48 5.782 -14.192 -24.144 1.00 52.43 C ATOM 841 CG MET A 48 6.048 -13.025 -25.081 1.00 73.45 C ATOM 842 SD MET A 48 4.668 -12.699 -26.194 1.00 1.44 S ATOM 843 CE MET A 48 4.720 -10.910 -26.283 1.00 24.34 C ATOM 0 H MET A 48 5.948 -12.482 -22.376 1.00 11.32 H new ATOM 0 HA MET A 48 3.752 -13.643 -23.703 1.00 20.55 H new ATOM 0 HB2 MET A 48 6.693 -14.418 -23.590 1.00 52.43 H new ATOM 0 HB3 MET A 48 5.541 -15.075 -24.736 1.00 52.43 H new ATOM 0 HG2 MET A 48 6.254 -12.131 -24.492 1.00 73.45 H new ATOM 0 HG3 MET A 48 6.942 -13.232 -25.669 1.00 73.45 H new ATOM 0 HE1 MET A 48 3.924 -10.555 -26.937 1.00 24.34 H new ATOM 0 HE2 MET A 48 4.584 -10.492 -25.286 1.00 24.34 H new ATOM 0 HE3 MET A 48 5.684 -10.593 -26.680 1.00 24.34 H new ATOM 853 N LEU A 49 4.914 -15.301 -21.168 1.00 33.43 N ATOM 854 CA LEU A 49 4.704 -16.467 -20.315 1.00 24.21 C ATOM 855 C LEU A 49 3.382 -16.360 -19.563 1.00 3.11 C ATOM 856 O LEU A 49 2.835 -17.361 -19.101 1.00 34.23 O ATOM 857 CB LEU A 49 5.859 -16.612 -19.322 1.00 45.14 C ATOM 858 CG LEU A 49 6.161 -18.032 -18.845 1.00 3.43 C ATOM 859 CD1 LEU A 49 7.649 -18.205 -18.588 1.00 4.44 C ATOM 860 CD2 LEU A 49 5.359 -18.355 -17.591 1.00 70.05 C ATOM 0 H LEU A 49 5.525 -14.589 -20.767 1.00 33.43 H new ATOM 0 HA LEU A 49 4.668 -17.351 -20.952 1.00 24.21 H new ATOM 0 HB2 LEU A 49 6.760 -16.206 -19.782 1.00 45.14 H new ATOM 0 HB3 LEU A 49 5.641 -15.996 -18.450 1.00 45.14 H new ATOM 0 HG LEU A 49 5.867 -18.728 -19.630 1.00 3.43 H new ATOM 0 HD11 LEU A 49 7.844 -19.223 -18.249 1.00 4.44 H new ATOM 0 HD12 LEU A 49 8.201 -18.017 -19.509 1.00 4.44 H new ATOM 0 HD13 LEU A 49 7.970 -17.500 -17.822 1.00 4.44 H new ATOM 0 HD21 LEU A 49 5.586 -19.370 -17.265 1.00 70.05 H new ATOM 0 HD22 LEU A 49 5.622 -17.653 -16.800 1.00 70.05 H new ATOM 0 HD23 LEU A 49 4.294 -18.274 -17.809 1.00 70.05 H new