USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=9 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= -0.234 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= 0.304 USER MOD Set 1.4: A 24 CYS SG : rot -53:sc= 0.0083 USER MOD Single : A 7 LYS NZ :NH3+ -132:sc= -1.05 (180deg=-4!) 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 180:sc= -0.111 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 -160:sc= -2.74 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 5.842 1.905 1.248 1.00 2.25 N ATOM 143 CA LYS A 7 5.271 2.297 -0.035 1.00 54.20 C ATOM 144 C LYS A 7 6.003 3.505 -0.610 1.00 51.20 C ATOM 145 O LYS A 7 6.887 4.072 0.032 1.00 1.15 O ATOM 146 CB LYS A 7 3.783 2.618 0.123 1.00 35.13 C ATOM 147 CG LYS A 7 3.484 3.578 1.261 1.00 71.14 C ATOM 148 CD LYS A 7 2.148 3.269 1.916 1.00 73.23 C ATOM 149 CE LYS A 7 1.004 3.352 0.916 1.00 65.43 C ATOM 150 NZ LYS A 7 -0.308 3.047 1.548 1.00 15.21 N ATOM 0 HA LYS A 7 5.386 1.462 -0.726 1.00 54.20 H new ATOM 0 HB2 LYS A 7 3.412 3.045 -0.808 1.00 35.13 H new ATOM 0 HB3 LYS A 7 3.236 1.690 0.289 1.00 35.13 H new ATOM 0 HG2 LYS A 7 4.278 3.519 2.006 1.00 71.14 H new ATOM 0 HG3 LYS A 7 3.477 4.600 0.883 1.00 71.14 H new ATOM 0 HD2 LYS A 7 2.178 2.271 2.354 1.00 73.23 H new ATOM 0 HD3 LYS A 7 1.971 3.970 2.732 1.00 73.23 H new ATOM 0 HE2 LYS A 7 0.974 4.351 0.481 1.00 65.43 H new ATOM 0 HE3 LYS A 7 1.185 2.654 0.099 1.00 65.43 H new ATOM 0 HZ1 LYS A 7 -0.826 2.363 0.960 1.00 15.21 H new ATOM 0 HZ2 LYS A 7 -0.152 2.643 2.494 1.00 15.21 H new ATOM 0 HZ3 LYS A 7 -0.864 3.922 1.632 1.00 15.21 H new ATOM 164 N LYS A 8 5.629 3.895 -1.824 1.00 31.11 N ATOM 165 CA LYS A 8 6.248 5.037 -2.486 1.00 50.11 C ATOM 166 C LYS A 8 5.227 5.798 -3.325 1.00 51.42 C ATOM 167 O LYS A 8 4.279 5.212 -3.849 1.00 41.33 O ATOM 168 CB LYS A 8 7.407 4.574 -3.370 1.00 74.52 C ATOM 169 CG LYS A 8 8.216 5.716 -3.961 1.00 61.30 C ATOM 170 CD LYS A 8 9.206 5.219 -5.001 1.00 74.42 C ATOM 171 CE LYS A 8 8.510 4.841 -6.299 1.00 55.42 C ATOM 172 NZ LYS A 8 9.373 3.996 -7.168 1.00 25.42 N ATOM 0 H LYS A 8 4.899 3.436 -2.370 1.00 31.11 H new ATOM 0 HA LYS A 8 6.632 5.707 -1.717 1.00 50.11 H new ATOM 0 HB2 LYS A 8 8.069 3.937 -2.783 1.00 74.52 H new ATOM 0 HB3 LYS A 8 7.012 3.962 -4.181 1.00 74.52 H new ATOM 0 HG2 LYS A 8 7.543 6.442 -4.416 1.00 61.30 H new ATOM 0 HG3 LYS A 8 8.752 6.233 -3.165 1.00 61.30 H new ATOM 0 HD2 LYS A 8 9.948 5.993 -5.197 1.00 74.42 H new ATOM 0 HD3 LYS A 8 9.743 4.355 -4.610 1.00 74.42 H new ATOM 0 HE2 LYS A 8 7.588 4.306 -6.073 1.00 55.42 H new ATOM 0 HE3 LYS A 8 8.229 5.746 -6.837 1.00 55.42 H new ATOM 0 HZ1 LYS A 8 8.861 3.761 -8.042 1.00 25.42 H new ATOM 0 HZ2 LYS A 8 10.242 4.516 -7.405 1.00 25.42 H new ATOM 0 HZ3 LYS A 8 9.620 3.120 -6.665 1.00 25.42 H new ATOM 186 N CYS A 9 5.427 7.106 -3.450 1.00 61.20 N ATOM 187 CA CYS A 9 4.524 7.946 -4.227 1.00 45.23 C ATOM 188 C CYS A 9 4.696 7.694 -5.722 1.00 73.41 C ATOM 189 O CYS A 9 5.756 7.936 -6.300 1.00 2.24 O ATOM 190 CB CYS A 9 4.774 9.424 -3.916 1.00 35.21 C ATOM 191 SG CYS A 9 3.599 10.552 -4.699 1.00 51.32 S ATOM 0 H CYS A 9 6.206 7.607 -3.023 1.00 61.20 H new ATOM 0 HA CYS A 9 3.502 7.690 -3.949 1.00 45.23 H new ATOM 0 HB2 CYS A 9 4.736 9.569 -2.836 1.00 35.21 H new ATOM 0 HB3 CYS A 9 5.782 9.686 -4.237 1.00 35.21 H new ATOM 0 HG CYS A 9 2.584 10.739 -3.908 1.00 51.32 H new ATOM 196 N PRO A 10 3.630 7.194 -6.364 1.00 70.50 N ATOM 197 CA PRO A 10 3.638 6.895 -7.799 1.00 51.25 C ATOM 198 C PRO A 10 3.682 8.158 -8.653 1.00 71.41 C ATOM 199 O PRO A 10 3.806 8.088 -9.876 1.00 44.31 O ATOM 200 CB PRO A 10 2.319 6.150 -8.014 1.00 12.32 C ATOM 201 CG PRO A 10 1.433 6.624 -6.914 1.00 35.24 C ATOM 202 CD PRO A 10 2.334 6.880 -5.738 1.00 63.54 C ATOM 0 HA PRO A 10 4.518 6.323 -8.091 1.00 51.25 H new ATOM 0 HB2 PRO A 10 1.892 6.375 -8.991 1.00 12.32 H new ATOM 0 HB3 PRO A 10 2.462 5.070 -7.970 1.00 12.32 H new ATOM 0 HG2 PRO A 10 0.902 7.531 -7.204 1.00 35.24 H new ATOM 0 HG3 PRO A 10 0.678 5.876 -6.672 1.00 35.24 H new ATOM 0 HD2 PRO A 10 1.972 7.707 -5.127 1.00 63.54 H new ATOM 0 HD3 PRO A 10 2.403 6.008 -5.087 1.00 63.54 H new ATOM 210 N LYS A 11 3.581 9.311 -8.001 1.00 52.00 N ATOM 211 CA LYS A 11 3.612 10.591 -8.701 1.00 12.35 C ATOM 212 C LYS A 11 5.020 11.177 -8.702 1.00 15.13 C ATOM 213 O LYS A 11 5.499 11.661 -9.728 1.00 32.23 O ATOM 214 CB LYS A 11 2.639 11.575 -8.047 1.00 1.55 C ATOM 215 CG LYS A 11 1.396 11.844 -8.877 1.00 21.12 C ATOM 216 CD LYS A 11 0.509 10.614 -8.966 1.00 14.15 C ATOM 217 CE LYS A 11 -0.566 10.778 -10.029 1.00 61.34 C ATOM 218 NZ LYS A 11 -1.626 11.735 -9.604 1.00 73.54 N ATOM 0 H LYS A 11 3.477 9.386 -6.989 1.00 52.00 H new ATOM 0 HA LYS A 11 3.309 10.420 -9.734 1.00 12.35 H new ATOM 0 HB2 LYS A 11 2.339 11.184 -7.075 1.00 1.55 H new ATOM 0 HB3 LYS A 11 3.156 12.518 -7.866 1.00 1.55 H new ATOM 0 HG2 LYS A 11 0.834 12.668 -8.436 1.00 21.12 H new ATOM 0 HG3 LYS A 11 1.687 12.157 -9.880 1.00 21.12 H new ATOM 0 HD2 LYS A 11 1.119 9.740 -9.196 1.00 14.15 H new ATOM 0 HD3 LYS A 11 0.041 10.431 -7.999 1.00 14.15 H new ATOM 0 HE2 LYS A 11 -0.110 11.129 -10.955 1.00 61.34 H new ATOM 0 HE3 LYS A 11 -1.016 9.809 -10.242 1.00 61.34 H new ATOM 0 HZ1 LYS A 11 -2.340 11.819 -10.356 1.00 73.54 H new ATOM 0 HZ2 LYS A 11 -2.079 11.388 -8.734 1.00 73.54 H new ATOM 0 HZ3 LYS A 11 -1.201 12.667 -9.425 1.00 73.54 H new ATOM 232 N CYS A 12 5.678 11.127 -7.549 1.00 32.40 N ATOM 233 CA CYS A 12 7.032 11.652 -7.419 1.00 5.34 C ATOM 234 C CYS A 12 8.044 10.518 -7.288 1.00 5.20 C ATOM 235 O CYS A 12 8.982 10.417 -8.078 1.00 25.13 O ATOM 236 CB CYS A 12 7.128 12.579 -6.206 1.00 53.04 C ATOM 237 SG CYS A 12 5.732 13.716 -6.034 1.00 73.43 S ATOM 0 H CYS A 12 5.296 10.728 -6.691 1.00 32.40 H new ATOM 0 HA CYS A 12 7.263 12.220 -8.320 1.00 5.34 H new ATOM 0 HB2 CYS A 12 7.202 11.972 -5.303 1.00 53.04 H new ATOM 0 HB3 CYS A 12 8.048 13.159 -6.277 1.00 53.04 H new ATOM 0 HG CYS A 12 5.903 14.456 -4.979 1.00 73.43 H new ATOM 242 N GLY A 13 7.849 9.669 -6.284 1.00 32.21 N ATOM 243 CA GLY A 13 8.753 8.555 -6.068 1.00 5.41 C ATOM 244 C GLY A 13 9.397 8.591 -4.696 1.00 20.35 C ATOM 245 O GLY A 13 10.508 8.092 -4.510 1.00 23.51 O ATOM 0 H GLY A 13 7.081 9.733 -5.616 1.00 32.21 H new ATOM 0 HA2 GLY A 13 8.207 7.619 -6.185 1.00 5.41 H new ATOM 0 HA3 GLY A 13 9.531 8.568 -6.832 1.00 5.41 H new ATOM 249 N LEU A 14 8.700 9.181 -3.732 1.00 44.31 N ATOM 250 CA LEU A 14 9.211 9.281 -2.369 1.00 33.13 C ATOM 251 C LEU A 14 8.735 8.105 -1.521 1.00 71.00 C ATOM 252 O LEU A 14 7.548 7.778 -1.506 1.00 4.32 O ATOM 253 CB LEU A 14 8.765 10.598 -1.731 1.00 24.33 C ATOM 254 CG LEU A 14 8.723 10.623 -0.203 1.00 12.14 C ATOM 255 CD1 LEU A 14 10.110 10.384 0.374 1.00 73.34 C ATOM 256 CD2 LEU A 14 8.158 11.946 0.293 1.00 10.13 C ATOM 0 H LEU A 14 7.779 9.598 -3.868 1.00 44.31 H new ATOM 0 HA LEU A 14 10.300 9.256 -2.413 1.00 33.13 H new ATOM 0 HB2 LEU A 14 9.436 11.388 -2.069 1.00 24.33 H new ATOM 0 HB3 LEU A 14 7.771 10.842 -2.106 1.00 24.33 H new ATOM 0 HG LEU A 14 8.068 9.820 0.136 1.00 12.14 H new ATOM 0 HD11 LEU A 14 10.060 10.405 1.463 1.00 73.34 H new ATOM 0 HD12 LEU A 14 10.478 9.411 0.047 1.00 73.34 H new ATOM 0 HD13 LEU A 14 10.788 11.164 0.027 1.00 73.34 H new ATOM 0 HD21 LEU A 14 8.135 11.946 1.383 1.00 10.13 H new ATOM 0 HD22 LEU A 14 8.787 12.764 -0.057 1.00 10.13 H new ATOM 0 HD23 LEU A 14 7.146 12.076 -0.091 1.00 10.13 H new ATOM 268 N TYR A 15 9.669 7.476 -0.816 1.00 14.32 N ATOM 269 CA TYR A 15 9.344 6.336 0.034 1.00 72.30 C ATOM 270 C TYR A 15 8.842 6.800 1.399 1.00 75.42 C ATOM 271 O TYR A 15 9.307 7.806 1.936 1.00 33.04 O ATOM 272 CB TYR A 15 10.570 5.438 0.208 1.00 21.41 C ATOM 273 CG TYR A 15 10.791 4.486 -0.946 1.00 33.42 C ATOM 274 CD1 TYR A 15 10.135 3.262 -0.998 1.00 72.11 C ATOM 275 CD2 TYR A 15 11.656 4.810 -1.984 1.00 3.32 C ATOM 276 CE1 TYR A 15 10.336 2.389 -2.050 1.00 50.22 C ATOM 277 CE2 TYR A 15 11.861 3.944 -3.040 1.00 41.05 C ATOM 278 CZ TYR A 15 11.199 2.735 -3.069 1.00 3.33 C ATOM 279 OH TYR A 15 11.400 1.869 -4.118 1.00 73.02 O ATOM 0 H TYR A 15 10.655 7.735 -0.816 1.00 14.32 H new ATOM 0 HA TYR A 15 8.551 5.767 -0.451 1.00 72.30 H new ATOM 0 HB2 TYR A 15 11.455 6.064 0.327 1.00 21.41 H new ATOM 0 HB3 TYR A 15 10.461 4.863 1.127 1.00 21.41 H new ATOM 0 HD1 TYR A 15 9.457 2.989 -0.203 1.00 72.11 H new ATOM 0 HD2 TYR A 15 12.177 5.756 -1.965 1.00 3.32 H new ATOM 0 HE1 TYR A 15 9.820 1.441 -2.074 1.00 50.22 H new ATOM 0 HE2 TYR A 15 12.536 4.212 -3.839 1.00 41.05 H new ATOM 0 HH TYR A 15 12.036 2.264 -4.751 1.00 73.02 H new ATOM 289 N THR A 16 7.888 6.058 1.954 1.00 62.41 N ATOM 290 CA THR A 16 7.322 6.391 3.255 1.00 42.32 C ATOM 291 C THR A 16 6.336 5.324 3.714 1.00 13.34 C ATOM 292 O THR A 16 6.109 4.332 3.020 1.00 62.43 O ATOM 293 CB THR A 16 6.606 7.755 3.223 1.00 52.12 C ATOM 294 OG1 THR A 16 6.216 8.136 4.547 1.00 32.43 O ATOM 295 CG2 THR A 16 5.380 7.702 2.324 1.00 21.22 C ATOM 0 H THR A 16 7.492 5.223 1.523 1.00 62.41 H new ATOM 0 HA THR A 16 8.153 6.441 3.958 1.00 42.32 H new ATOM 0 HB THR A 16 7.300 8.494 2.822 1.00 52.12 H new ATOM 0 HG1 THR A 16 5.763 9.005 4.517 1.00 32.43 H new ATOM 0 HG21 THR A 16 4.891 8.676 2.317 1.00 21.22 H new ATOM 0 HG22 THR A 16 5.683 7.441 1.310 1.00 21.22 H new ATOM 0 HG23 THR A 16 4.686 6.950 2.700 1.00 21.22 H new ATOM 303 N LEU A 17 5.751 5.532 4.889 1.00 61.41 N ATOM 304 CA LEU A 17 4.788 4.587 5.442 1.00 34.32 C ATOM 305 C LEU A 17 3.527 5.306 5.911 1.00 12.24 C ATOM 306 O LEU A 17 2.623 4.690 6.478 1.00 40.34 O ATOM 307 CB LEU A 17 5.412 3.814 6.606 1.00 10.05 C ATOM 308 CG LEU A 17 6.362 2.678 6.226 1.00 42.24 C ATOM 309 CD1 LEU A 17 7.427 2.493 7.295 1.00 34.54 C ATOM 310 CD2 LEU A 17 5.590 1.386 6.010 1.00 55.25 C ATOM 0 H LEU A 17 5.927 6.347 5.477 1.00 61.41 H new ATOM 0 HA LEU A 17 4.512 3.885 4.655 1.00 34.32 H new ATOM 0 HB2 LEU A 17 5.955 4.520 7.235 1.00 10.05 H new ATOM 0 HB3 LEU A 17 4.607 3.400 7.213 1.00 10.05 H new ATOM 0 HG LEU A 17 6.857 2.942 5.291 1.00 42.24 H new ATOM 0 HD11 LEU A 17 8.094 1.680 7.007 1.00 34.54 H new ATOM 0 HD12 LEU A 17 8.001 3.414 7.400 1.00 34.54 H new ATOM 0 HD13 LEU A 17 6.951 2.252 8.245 1.00 34.54 H new ATOM 0 HD21 LEU A 17 6.283 0.589 5.740 1.00 55.25 H new ATOM 0 HD22 LEU A 17 5.067 1.117 6.928 1.00 55.25 H new ATOM 0 HD23 LEU A 17 4.866 1.525 5.207 1.00 55.25 H new ATOM 322 N LYS A 18 3.473 6.611 5.672 1.00 53.14 N ATOM 323 CA LYS A 18 2.322 7.414 6.066 1.00 42.41 C ATOM 324 C LYS A 18 1.187 7.270 5.058 1.00 50.32 C ATOM 325 O LYS A 18 0.121 7.865 5.221 1.00 61.44 O ATOM 326 CB LYS A 18 2.722 8.887 6.192 1.00 51.02 C ATOM 327 CG LYS A 18 3.536 9.191 7.437 1.00 43.40 C ATOM 328 CD LYS A 18 2.646 9.596 8.600 1.00 1.03 C ATOM 329 CE LYS A 18 2.008 10.958 8.366 1.00 34.23 C ATOM 330 NZ LYS A 18 1.607 11.608 9.644 1.00 60.14 N ATOM 0 H LYS A 18 4.214 7.136 5.207 1.00 53.14 H new ATOM 0 HA LYS A 18 1.973 7.053 7.034 1.00 42.41 H new ATOM 0 HB2 LYS A 18 3.298 9.175 5.312 1.00 51.02 H new ATOM 0 HB3 LYS A 18 1.821 9.500 6.198 1.00 51.02 H new ATOM 0 HG2 LYS A 18 4.121 8.314 7.714 1.00 43.40 H new ATOM 0 HG3 LYS A 18 4.244 9.992 7.223 1.00 43.40 H new ATOM 0 HD2 LYS A 18 1.866 8.847 8.741 1.00 1.03 H new ATOM 0 HD3 LYS A 18 3.234 9.621 9.518 1.00 1.03 H new ATOM 0 HE2 LYS A 18 2.710 11.602 7.835 1.00 34.23 H new ATOM 0 HE3 LYS A 18 1.133 10.844 7.726 1.00 34.23 H new ATOM 0 HZ1 LYS A 18 1.177 12.533 9.443 1.00 60.14 H new ATOM 0 HZ2 LYS A 18 0.918 11.006 10.139 1.00 60.14 H new ATOM 0 HZ3 LYS A 18 2.446 11.740 10.245 1.00 60.14 H new ATOM 344 N GLU A 19 1.421 6.476 4.018 1.00 23.53 N ATOM 345 CA GLU A 19 0.417 6.253 2.985 1.00 42.23 C ATOM 346 C GLU A 19 0.098 7.551 2.249 1.00 54.42 C ATOM 347 O GLU A 19 -0.855 7.617 1.471 1.00 61.03 O ATOM 348 CB GLU A 19 -0.860 5.676 3.600 1.00 11.20 C ATOM 349 CG GLU A 19 -0.625 4.419 4.420 1.00 34.21 C ATOM 350 CD GLU A 19 -1.692 3.365 4.190 1.00 23.53 C ATOM 351 OE1 GLU A 19 -2.872 3.739 4.033 1.00 32.55 O ATOM 352 OE2 GLU A 19 -1.344 2.165 4.166 1.00 5.30 O ATOM 0 H GLU A 19 2.298 5.976 3.869 1.00 23.53 H new ATOM 0 HA GLU A 19 0.822 5.538 2.268 1.00 42.23 H new ATOM 0 HB2 GLU A 19 -1.322 6.433 4.234 1.00 11.20 H new ATOM 0 HB3 GLU A 19 -1.569 5.453 2.803 1.00 11.20 H new ATOM 0 HG2 GLU A 19 0.351 4.003 4.170 1.00 34.21 H new ATOM 0 HG3 GLU A 19 -0.599 4.679 5.478 1.00 34.21 H new ATOM 359 N ILE A 20 0.899 8.580 2.500 1.00 1.25 N ATOM 360 CA ILE A 20 0.703 9.876 1.861 1.00 14.42 C ATOM 361 C ILE A 20 2.038 10.546 1.557 1.00 73.04 C ATOM 362 O ILE A 20 2.999 10.411 2.314 1.00 2.12 O ATOM 363 CB ILE A 20 -0.142 10.815 2.742 1.00 51.21 C ATOM 364 CG1 ILE A 20 -1.486 10.166 3.075 1.00 14.31 C ATOM 365 CG2 ILE A 20 -0.351 12.150 2.042 1.00 0.31 C ATOM 366 CD1 ILE A 20 -2.405 10.031 1.881 1.00 13.42 C ATOM 0 H ILE A 20 1.691 8.542 3.142 1.00 1.25 H new ATOM 0 HA ILE A 20 0.172 9.691 0.927 1.00 14.42 H new ATOM 0 HB ILE A 20 0.393 10.995 3.674 1.00 51.21 H new ATOM 0 HG12 ILE A 20 -1.308 9.178 3.499 1.00 14.31 H new ATOM 0 HG13 ILE A 20 -1.985 10.757 3.842 1.00 14.31 H new ATOM 0 HG21 ILE A 20 -0.950 12.804 2.676 1.00 0.31 H new ATOM 0 HG22 ILE A 20 0.616 12.616 1.851 1.00 0.31 H new ATOM 0 HG23 ILE A 20 -0.869 11.988 1.097 1.00 0.31 H new ATOM 0 HD11 ILE A 20 -3.339 9.563 2.192 1.00 13.42 H new ATOM 0 HD12 ILE A 20 -2.614 11.018 1.469 1.00 13.42 H new ATOM 0 HD13 ILE A 20 -1.926 9.414 1.121 1.00 13.42 H new ATOM 378 N CYS A 21 2.089 11.270 0.445 1.00 43.11 N ATOM 379 CA CYS A 21 3.307 11.965 0.040 1.00 54.13 C ATOM 380 C CYS A 21 3.344 13.378 0.613 1.00 35.33 C ATOM 381 O CYS A 21 2.568 14.251 0.228 1.00 51.44 O ATOM 382 CB CYS A 21 3.406 12.018 -1.486 1.00 14.10 C ATOM 383 SG CYS A 21 4.869 12.882 -2.101 1.00 61.24 S ATOM 0 H CYS A 21 1.302 11.392 -0.193 1.00 43.11 H new ATOM 0 HA CYS A 21 4.159 11.411 0.433 1.00 54.13 H new ATOM 0 HB2 CYS A 21 3.408 11.000 -1.875 1.00 14.10 H new ATOM 0 HB3 CYS A 21 2.516 12.508 -1.880 1.00 14.10 H new ATOM 0 HG CYS A 21 5.133 12.482 -3.309 1.00 61.24 H new ATOM 388 N PRO A 22 4.267 13.608 1.559 1.00 1.31 N ATOM 389 CA PRO A 22 4.428 14.913 2.207 1.00 51.41 C ATOM 390 C PRO A 22 4.993 15.966 1.260 1.00 55.35 C ATOM 391 O PRO A 22 5.076 17.145 1.604 1.00 61.51 O ATOM 392 CB PRO A 22 5.416 14.628 3.341 1.00 73.21 C ATOM 393 CG PRO A 22 6.186 13.437 2.881 1.00 51.32 C ATOM 394 CD PRO A 22 5.227 12.613 2.067 1.00 15.23 C ATOM 0 HA PRO A 22 3.475 15.319 2.546 1.00 51.41 H new ATOM 0 HB2 PRO A 22 6.072 15.480 3.518 1.00 73.21 H new ATOM 0 HB3 PRO A 22 4.896 14.426 4.278 1.00 73.21 H new ATOM 0 HG2 PRO A 22 7.048 13.736 2.284 1.00 51.32 H new ATOM 0 HG3 PRO A 22 6.568 12.868 3.729 1.00 51.32 H new ATOM 0 HD2 PRO A 22 5.734 12.093 1.254 1.00 15.23 H new ATOM 0 HD3 PRO A 22 4.735 11.853 2.674 1.00 15.23 H new ATOM 402 N LYS A 23 5.380 15.532 0.064 1.00 3.42 N ATOM 403 CA LYS A 23 5.936 16.438 -0.934 1.00 31.44 C ATOM 404 C LYS A 23 4.826 17.152 -1.699 1.00 74.11 C ATOM 405 O LYS A 23 4.737 18.380 -1.678 1.00 41.22 O ATOM 406 CB LYS A 23 6.827 15.666 -1.911 1.00 12.13 C ATOM 407 CG LYS A 23 8.209 16.273 -2.081 1.00 62.41 C ATOM 408 CD LYS A 23 9.248 15.212 -2.404 1.00 43.11 C ATOM 409 CE LYS A 23 10.501 15.385 -1.560 1.00 10.13 C ATOM 410 NZ LYS A 23 11.294 16.573 -1.980 1.00 23.51 N ATOM 0 H LYS A 23 5.319 14.559 -0.237 1.00 3.42 H new ATOM 0 HA LYS A 23 6.536 17.186 -0.416 1.00 31.44 H new ATOM 0 HB2 LYS A 23 6.931 14.639 -1.562 1.00 12.13 H new ATOM 0 HB3 LYS A 23 6.335 15.624 -2.883 1.00 12.13 H new ATOM 0 HG2 LYS A 23 8.186 17.015 -2.879 1.00 62.41 H new ATOM 0 HG3 LYS A 23 8.493 16.795 -1.167 1.00 62.41 H new ATOM 0 HD2 LYS A 23 8.825 14.222 -2.231 1.00 43.11 H new ATOM 0 HD3 LYS A 23 9.509 15.267 -3.461 1.00 43.11 H new ATOM 0 HE2 LYS A 23 10.221 15.488 -0.512 1.00 10.13 H new ATOM 0 HE3 LYS A 23 11.118 14.490 -1.639 1.00 10.13 H new ATOM 0 HZ1 LYS A 23 12.140 16.656 -1.380 1.00 23.51 H new ATOM 0 HZ2 LYS A 23 11.583 16.464 -2.973 1.00 23.51 H new ATOM 0 HZ3 LYS A 23 10.714 17.430 -1.881 1.00 23.51 H new ATOM 424 N CYS A 24 3.983 16.376 -2.371 1.00 3.32 N ATOM 425 CA CYS A 24 2.878 16.936 -3.141 1.00 70.41 C ATOM 426 C CYS A 24 1.561 16.795 -2.385 1.00 30.31 C ATOM 427 O CYS A 24 0.699 17.670 -2.450 1.00 34.03 O ATOM 428 CB CYS A 24 2.776 16.245 -4.502 1.00 14.11 C ATOM 429 SG CYS A 24 2.415 14.476 -4.406 1.00 11.21 S ATOM 0 H CYS A 24 4.043 15.358 -2.398 1.00 3.32 H new ATOM 0 HA CYS A 24 3.075 17.997 -3.294 1.00 70.41 H new ATOM 0 HB2 CYS A 24 1.997 16.733 -5.088 1.00 14.11 H new ATOM 0 HB3 CYS A 24 3.714 16.385 -5.040 1.00 14.11 H new ATOM 0 HG CYS A 24 3.277 13.899 -3.623 1.00 11.21 H new ATOM 434 N GLY A 25 1.412 15.684 -1.670 1.00 32.04 N ATOM 435 CA GLY A 25 0.196 15.447 -0.913 1.00 33.31 C ATOM 436 C GLY A 25 -0.680 14.382 -1.542 1.00 23.41 C ATOM 437 O GLY A 25 -1.900 14.403 -1.387 1.00 51.01 O ATOM 0 H GLY A 25 2.111 14.944 -1.601 1.00 32.04 H new ATOM 0 HA2 GLY A 25 0.456 15.146 0.102 1.00 33.31 H new ATOM 0 HA3 GLY A 25 -0.367 16.377 -0.835 1.00 33.31 H new ATOM 441 N GLU A 26 -0.056 13.450 -2.255 1.00 34.31 N ATOM 442 CA GLU A 26 -0.789 12.374 -2.913 1.00 65.21 C ATOM 443 C GLU A 26 -0.512 11.035 -2.236 1.00 14.43 C ATOM 444 O GLU A 26 0.625 10.727 -1.882 1.00 44.02 O ATOM 445 CB GLU A 26 -0.408 12.297 -4.392 1.00 63.43 C ATOM 446 CG GLU A 26 -0.970 11.078 -5.103 1.00 60.14 C ATOM 447 CD GLU A 26 -2.435 10.844 -4.791 1.00 2.24 C ATOM 448 OE1 GLU A 26 -3.197 11.832 -4.742 1.00 2.34 O ATOM 449 OE2 GLU A 26 -2.820 9.672 -4.596 1.00 23.43 O ATOM 0 H GLU A 26 0.954 13.418 -2.392 1.00 34.31 H new ATOM 0 HA GLU A 26 -1.854 12.591 -2.830 1.00 65.21 H new ATOM 0 HB2 GLU A 26 -0.761 13.196 -4.897 1.00 63.43 H new ATOM 0 HB3 GLU A 26 0.679 12.289 -4.479 1.00 63.43 H new ATOM 0 HG2 GLU A 26 -0.847 11.201 -6.179 1.00 60.14 H new ATOM 0 HG3 GLU A 26 -0.396 10.197 -4.815 1.00 60.14 H new ATOM 456 N LYS A 27 -1.564 10.241 -2.057 1.00 4.31 N ATOM 457 CA LYS A 27 -1.437 8.934 -1.423 1.00 70.42 C ATOM 458 C LYS A 27 -0.321 8.121 -2.072 1.00 12.34 C ATOM 459 O LYS A 27 -0.131 8.167 -3.287 1.00 63.04 O ATOM 460 CB LYS A 27 -2.759 8.170 -1.515 1.00 0.41 C ATOM 461 CG LYS A 27 -3.961 8.975 -1.051 1.00 11.41 C ATOM 462 CD LYS A 27 -4.950 8.112 -0.285 1.00 74.53 C ATOM 463 CE LYS A 27 -6.317 8.772 -0.201 1.00 54.10 C ATOM 464 NZ LYS A 27 -6.404 9.722 0.943 1.00 60.44 N ATOM 0 H LYS A 27 -2.514 10.481 -2.342 1.00 4.31 H new ATOM 0 HA LYS A 27 -1.186 9.089 -0.374 1.00 70.42 H new ATOM 0 HB2 LYS A 27 -2.918 7.858 -2.547 1.00 0.41 H new ATOM 0 HB3 LYS A 27 -2.687 7.262 -0.916 1.00 0.41 H new ATOM 0 HG2 LYS A 27 -3.627 9.796 -0.417 1.00 11.41 H new ATOM 0 HG3 LYS A 27 -4.457 9.420 -1.914 1.00 11.41 H new ATOM 0 HD2 LYS A 27 -5.043 7.142 -0.773 1.00 74.53 H new ATOM 0 HD3 LYS A 27 -4.571 7.928 0.720 1.00 74.53 H new ATOM 0 HE2 LYS A 27 -6.522 9.303 -1.131 1.00 54.10 H new ATOM 0 HE3 LYS A 27 -7.085 8.005 -0.096 1.00 54.10 H new ATOM 0 HZ1 LYS A 27 -7.351 10.151 0.966 1.00 60.44 H new ATOM 0 HZ2 LYS A 27 -6.234 9.211 1.833 1.00 60.44 H new ATOM 0 HZ3 LYS A 27 -5.688 10.468 0.830 1.00 60.44 H new ATOM 478 N THR A 28 0.413 7.374 -1.253 1.00 30.40 N ATOM 479 CA THR A 28 1.509 6.550 -1.747 1.00 34.12 C ATOM 480 C THR A 28 1.026 5.148 -2.102 1.00 41.31 C ATOM 481 O THR A 28 -0.018 4.701 -1.626 1.00 24.24 O ATOM 482 CB THR A 28 2.642 6.443 -0.710 1.00 20.23 C ATOM 483 OG1 THR A 28 2.096 6.421 0.614 1.00 74.54 O ATOM 484 CG2 THR A 28 3.611 7.607 -0.845 1.00 4.44 C ATOM 0 H THR A 28 0.268 7.323 -0.245 1.00 30.40 H new ATOM 0 HA THR A 28 1.892 7.037 -2.644 1.00 34.12 H new ATOM 0 HB THR A 28 3.185 5.516 -0.893 1.00 20.23 H new ATOM 0 HG1 THR A 28 2.791 6.670 1.259 1.00 74.54 H new ATOM 0 HG21 THR A 28 4.403 7.510 -0.102 1.00 4.44 H new ATOM 0 HG22 THR A 28 4.048 7.603 -1.844 1.00 4.44 H new ATOM 0 HG23 THR A 28 3.078 8.544 -0.686 1.00 4.44 H new ATOM 492 N VAL A 29 1.792 4.457 -2.940 1.00 64.32 N ATOM 493 CA VAL A 29 1.443 3.104 -3.358 1.00 45.03 C ATOM 494 C VAL A 29 2.663 2.192 -3.338 1.00 33.34 C ATOM 495 O VAL A 29 3.798 2.651 -3.477 1.00 14.01 O ATOM 496 CB VAL A 29 0.830 3.094 -4.771 1.00 21.20 C ATOM 497 CG1 VAL A 29 -0.335 4.066 -4.855 1.00 43.34 C ATOM 498 CG2 VAL A 29 1.888 3.426 -5.812 1.00 62.54 C ATOM 0 H VAL A 29 2.659 4.812 -3.343 1.00 64.32 H new ATOM 0 HA VAL A 29 0.704 2.733 -2.648 1.00 45.03 H new ATOM 0 HB VAL A 29 0.451 2.093 -4.977 1.00 21.20 H new ATOM 0 HG11 VAL A 29 -0.755 4.045 -5.861 1.00 43.34 H new ATOM 0 HG12 VAL A 29 -1.102 3.778 -4.136 1.00 43.34 H new ATOM 0 HG13 VAL A 29 0.015 5.073 -4.629 1.00 43.34 H new ATOM 0 HG21 VAL A 29 1.438 3.415 -6.805 1.00 62.54 H new ATOM 0 HG22 VAL A 29 2.298 4.416 -5.611 1.00 62.54 H new ATOM 0 HG23 VAL A 29 2.687 2.686 -5.767 1.00 62.54 H new ATOM 508 N ILE A 30 2.424 0.896 -3.164 1.00 72.05 N ATOM 509 CA ILE A 30 3.503 -0.082 -3.127 1.00 62.52 C ATOM 510 C ILE A 30 4.237 -0.140 -4.463 1.00 23.53 C ATOM 511 O ILE A 30 3.691 -0.559 -5.483 1.00 21.13 O ATOM 512 CB ILE A 30 2.977 -1.488 -2.783 1.00 41.10 C ATOM 513 CG1 ILE A 30 2.081 -1.431 -1.544 1.00 21.13 C ATOM 514 CG2 ILE A 30 4.137 -2.447 -2.560 1.00 72.31 C ATOM 515 CD1 ILE A 30 2.769 -0.855 -0.326 1.00 35.50 C ATOM 0 H ILE A 30 1.492 0.500 -3.046 1.00 72.05 H new ATOM 0 HA ILE A 30 4.194 0.239 -2.348 1.00 62.52 H new ATOM 0 HB ILE A 30 2.384 -1.854 -3.621 1.00 41.10 H new ATOM 0 HG12 ILE A 30 1.199 -0.831 -1.771 1.00 21.13 H new ATOM 0 HG13 ILE A 30 1.731 -2.437 -1.312 1.00 21.13 H new ATOM 0 HG21 ILE A 30 3.750 -3.437 -2.318 1.00 72.31 H new ATOM 0 HG22 ILE A 30 4.740 -2.505 -3.466 1.00 72.31 H new ATOM 0 HG23 ILE A 30 4.753 -2.087 -1.736 1.00 72.31 H new ATOM 0 HD11 ILE A 30 2.074 -0.845 0.514 1.00 35.50 H new ATOM 0 HD12 ILE A 30 3.635 -1.467 -0.074 1.00 35.50 H new ATOM 0 HD13 ILE A 30 3.094 0.163 -0.539 1.00 35.50 H new ATOM 527 N PRO A 31 5.508 0.290 -4.457 1.00 30.52 N ATOM 528 CA PRO A 31 6.348 0.295 -5.660 1.00 13.41 C ATOM 529 C PRO A 31 6.723 -1.113 -6.111 1.00 55.05 C ATOM 530 O PRO A 31 7.562 -1.771 -5.496 1.00 43.12 O ATOM 531 CB PRO A 31 7.595 1.065 -5.219 1.00 31.15 C ATOM 532 CG PRO A 31 7.652 0.878 -3.742 1.00 24.24 C ATOM 533 CD PRO A 31 6.225 0.804 -3.278 1.00 33.35 C ATOM 0 HA PRO A 31 5.835 0.740 -6.513 1.00 13.41 H new ATOM 0 HB2 PRO A 31 8.492 0.677 -5.702 1.00 31.15 H new ATOM 0 HB3 PRO A 31 7.523 2.120 -5.482 1.00 31.15 H new ATOM 0 HG2 PRO A 31 8.194 -0.032 -3.485 1.00 24.24 H new ATOM 0 HG3 PRO A 31 8.175 1.706 -3.264 1.00 24.24 H new ATOM 0 HD2 PRO A 31 6.115 0.140 -2.420 1.00 33.35 H new ATOM 0 HD3 PRO A 31 5.850 1.781 -2.975 1.00 33.35 H new ATOM 714 N TRP A 42 11.730 -5.857 -25.350 1.00 21.24 N ATOM 715 CA TRP A 42 11.858 -4.455 -24.966 1.00 33.45 C ATOM 716 C TRP A 42 10.942 -4.128 -23.791 1.00 62.22 C ATOM 717 O TRP A 42 10.630 -2.964 -23.542 1.00 1.11 O ATOM 718 CB TRP A 42 11.531 -3.548 -26.153 1.00 33.44 C ATOM 719 CG TRP A 42 10.060 -3.336 -26.350 1.00 62.11 C ATOM 720 CD1 TRP A 42 9.076 -4.278 -26.251 1.00 42.41 C ATOM 721 CD2 TRP A 42 9.409 -2.105 -26.683 1.00 60.33 C ATOM 722 NE1 TRP A 42 7.852 -3.705 -26.502 1.00 72.33 N ATOM 723 CE2 TRP A 42 8.030 -2.374 -26.769 1.00 42.51 C ATOM 724 CE3 TRP A 42 9.858 -0.801 -26.915 1.00 34.32 C ATOM 725 CZ2 TRP A 42 7.097 -1.387 -27.077 1.00 71.14 C ATOM 726 CZ3 TRP A 42 8.931 0.177 -27.222 1.00 20.33 C ATOM 727 CH2 TRP A 42 7.564 -0.120 -27.301 1.00 1.50 C ATOM 0 HA TRP A 42 12.889 -4.280 -24.659 1.00 33.45 H new ATOM 0 HB2 TRP A 42 12.014 -2.582 -26.007 1.00 33.44 H new ATOM 0 HB3 TRP A 42 11.953 -3.981 -27.060 1.00 33.44 H new ATOM 0 HD1 TRP A 42 9.236 -5.319 -26.011 1.00 42.41 H new ATOM 0 HE1 TRP A 42 6.956 -4.193 -26.491 1.00 72.33 H new ATOM 0 HE3 TRP A 42 10.910 -0.563 -26.855 1.00 34.32 H new ATOM 0 HZ2 TRP A 42 6.043 -1.613 -27.137 1.00 71.14 H new ATOM 0 HZ3 TRP A 42 9.266 1.187 -27.404 1.00 20.33 H new ATOM 0 HH2 TRP A 42 6.865 0.667 -27.543 1.00 1.50 H new ATOM 738 N GLY A 43 10.516 -5.162 -23.072 1.00 43.12 N ATOM 739 CA GLY A 43 9.640 -4.961 -21.933 1.00 2.45 C ATOM 740 C GLY A 43 10.215 -3.986 -20.924 1.00 14.41 C ATOM 741 O GLY A 43 9.474 -3.278 -20.242 1.00 2.23 O ATOM 0 H GLY A 43 10.762 -6.134 -23.258 1.00 43.12 H new ATOM 0 HA2 GLY A 43 8.675 -4.592 -22.281 1.00 2.45 H new ATOM 0 HA3 GLY A 43 9.458 -5.919 -21.445 1.00 2.45 H new ATOM 745 N LYS A 44 11.539 -3.950 -20.827 1.00 20.54 N ATOM 746 CA LYS A 44 12.214 -3.056 -19.894 1.00 21.23 C ATOM 747 C LYS A 44 11.973 -1.597 -20.268 1.00 42.31 C ATOM 748 O LYS A 44 12.145 -0.699 -19.443 1.00 71.55 O ATOM 749 CB LYS A 44 13.717 -3.347 -19.873 1.00 71.44 C ATOM 750 CG LYS A 44 14.064 -4.713 -19.308 1.00 62.03 C ATOM 751 CD LYS A 44 15.561 -4.970 -19.351 1.00 71.55 C ATOM 752 CE LYS A 44 15.906 -6.347 -18.807 1.00 11.02 C ATOM 753 NZ LYS A 44 15.884 -7.387 -19.872 1.00 32.13 N ATOM 0 H LYS A 44 12.167 -4.530 -21.384 1.00 20.54 H new ATOM 0 HA LYS A 44 11.803 -3.231 -18.900 1.00 21.23 H new ATOM 0 HB2 LYS A 44 14.107 -3.273 -20.888 1.00 71.44 H new ATOM 0 HB3 LYS A 44 14.219 -2.581 -19.282 1.00 71.44 H new ATOM 0 HG2 LYS A 44 13.711 -4.782 -18.279 1.00 62.03 H new ATOM 0 HG3 LYS A 44 13.545 -5.485 -19.876 1.00 62.03 H new ATOM 0 HD2 LYS A 44 15.917 -4.884 -20.378 1.00 71.55 H new ATOM 0 HD3 LYS A 44 16.079 -4.208 -18.769 1.00 71.55 H new ATOM 0 HE2 LYS A 44 16.894 -6.319 -18.348 1.00 11.02 H new ATOM 0 HE3 LYS A 44 15.198 -6.615 -18.023 1.00 11.02 H new ATOM 0 HZ1 LYS A 44 16.125 -8.311 -19.460 1.00 32.13 H new ATOM 0 HZ2 LYS A 44 14.934 -7.432 -20.293 1.00 32.13 H new ATOM 0 HZ3 LYS A 44 16.578 -7.145 -20.608 1.00 32.13 H new ATOM 767 N TYR A 45 11.574 -1.369 -21.514 1.00 12.44 N ATOM 768 CA TYR A 45 11.309 -0.018 -21.996 1.00 61.33 C ATOM 769 C TYR A 45 10.328 0.705 -21.080 1.00 54.41 C ATOM 770 O TYR A 45 10.409 1.921 -20.900 1.00 34.23 O ATOM 771 CB TYR A 45 10.757 -0.063 -23.422 1.00 74.12 C ATOM 772 CG TYR A 45 10.655 1.298 -24.074 1.00 73.53 C ATOM 773 CD1 TYR A 45 9.668 2.200 -23.695 1.00 34.22 C ATOM 774 CD2 TYR A 45 11.546 1.681 -25.069 1.00 52.23 C ATOM 775 CE1 TYR A 45 9.570 3.442 -24.289 1.00 65.32 C ATOM 776 CE2 TYR A 45 11.457 2.923 -25.667 1.00 75.13 C ATOM 777 CZ TYR A 45 10.467 3.800 -25.274 1.00 62.45 C ATOM 778 OH TYR A 45 10.375 5.038 -25.868 1.00 41.34 O ATOM 0 H TYR A 45 11.427 -2.101 -22.209 1.00 12.44 H new ATOM 0 HA TYR A 45 12.250 0.532 -21.995 1.00 61.33 H new ATOM 0 HB2 TYR A 45 11.397 -0.701 -24.031 1.00 74.12 H new ATOM 0 HB3 TYR A 45 9.770 -0.524 -23.406 1.00 74.12 H new ATOM 0 HD1 TYR A 45 8.966 1.924 -22.922 1.00 34.22 H new ATOM 0 HD2 TYR A 45 12.321 0.996 -25.380 1.00 52.23 H new ATOM 0 HE1 TYR A 45 8.795 4.130 -23.984 1.00 65.32 H new ATOM 0 HE2 TYR A 45 12.158 3.206 -26.438 1.00 75.13 H new ATOM 0 HH TYR A 45 11.082 5.132 -26.540 1.00 41.34 H new ATOM 788 N ARG A 46 9.399 -0.051 -20.503 1.00 22.32 N ATOM 789 CA ARG A 46 8.400 0.517 -19.606 1.00 11.21 C ATOM 790 C ARG A 46 9.066 1.267 -18.456 1.00 15.51 C ATOM 791 O ARG A 46 8.472 2.169 -17.864 1.00 22.50 O ATOM 792 CB ARG A 46 7.495 -0.586 -19.054 1.00 41.24 C ATOM 793 CG ARG A 46 6.436 -0.078 -18.087 1.00 60.44 C ATOM 794 CD ARG A 46 5.158 -0.895 -18.182 1.00 40.25 C ATOM 795 NE ARG A 46 4.327 -0.483 -19.311 1.00 73.10 N ATOM 796 CZ ARG A 46 3.208 -1.106 -19.665 1.00 45.25 C ATOM 797 NH1 ARG A 46 2.788 -2.161 -18.983 1.00 70.20 N ATOM 798 NH2 ARG A 46 2.507 -0.670 -20.705 1.00 72.01 N ATOM 0 H ARG A 46 9.318 -1.058 -20.641 1.00 22.32 H new ATOM 0 HA ARG A 46 7.795 1.223 -20.175 1.00 11.21 H new ATOM 0 HB2 ARG A 46 7.003 -1.091 -19.885 1.00 41.24 H new ATOM 0 HB3 ARG A 46 8.110 -1.330 -18.548 1.00 41.24 H new ATOM 0 HG2 ARG A 46 6.821 -0.120 -17.068 1.00 60.44 H new ATOM 0 HG3 ARG A 46 6.217 0.968 -18.302 1.00 60.44 H new ATOM 0 HD2 ARG A 46 5.409 -1.951 -18.283 1.00 40.25 H new ATOM 0 HD3 ARG A 46 4.591 -0.790 -17.257 1.00 40.25 H new ATOM 0 HE ARG A 46 4.622 0.327 -19.857 1.00 73.10 H new ATOM 0 HH11 ARG A 46 3.324 -2.498 -18.183 1.00 70.20 H new ATOM 0 HH12 ARG A 46 1.929 -2.637 -19.258 1.00 70.20 H new ATOM 0 HH21 ARG A 46 2.828 0.143 -21.232 1.00 72.01 H new ATOM 0 HH22 ARG A 46 1.648 -1.148 -20.977 1.00 72.01 H new ATOM 812 N ARG A 47 10.301 0.886 -18.145 1.00 2.53 N ATOM 813 CA ARG A 47 11.046 1.522 -17.065 1.00 13.20 C ATOM 814 C ARG A 47 11.794 2.751 -17.571 1.00 23.22 C ATOM 815 O ARG A 47 11.836 3.784 -16.902 1.00 55.42 O ATOM 816 CB ARG A 47 12.032 0.529 -16.445 1.00 45.21 C ATOM 817 CG ARG A 47 12.213 0.706 -14.946 1.00 51.13 C ATOM 818 CD ARG A 47 13.472 0.011 -14.451 1.00 44.11 C ATOM 819 NE ARG A 47 14.067 0.703 -13.311 1.00 41.30 N ATOM 820 CZ ARG A 47 14.944 0.142 -12.487 1.00 0.40 C ATOM 821 NH1 ARG A 47 15.327 -1.113 -12.676 1.00 11.12 N ATOM 822 NH2 ARG A 47 15.441 0.837 -11.472 1.00 14.22 N ATOM 0 H ARG A 47 10.806 0.141 -18.625 1.00 2.53 H new ATOM 0 HA ARG A 47 10.334 1.841 -16.303 1.00 13.20 H new ATOM 0 HB2 ARG A 47 11.686 -0.485 -16.643 1.00 45.21 H new ATOM 0 HB3 ARG A 47 13.000 0.637 -16.935 1.00 45.21 H new ATOM 0 HG2 ARG A 47 12.265 1.768 -14.708 1.00 51.13 H new ATOM 0 HG3 ARG A 47 11.345 0.304 -14.424 1.00 51.13 H new ATOM 0 HD2 ARG A 47 13.233 -1.014 -14.168 1.00 44.11 H new ATOM 0 HD3 ARG A 47 14.199 -0.043 -15.262 1.00 44.11 H new ATOM 0 HE ARG A 47 13.794 1.670 -13.138 1.00 41.30 H new ATOM 0 HH11 ARG A 47 14.948 -1.650 -13.456 1.00 11.12 H new ATOM 0 HH12 ARG A 47 16.001 -1.542 -12.042 1.00 11.12 H new ATOM 0 HH21 ARG A 47 15.149 1.803 -11.324 1.00 14.22 H new ATOM 0 HH22 ARG A 47 16.115 0.405 -10.840 1.00 14.22 H new ATOM 836 N MET A 48 12.387 2.631 -18.754 1.00 40.55 N ATOM 837 CA MET A 48 13.133 3.734 -19.350 1.00 33.25 C ATOM 838 C MET A 48 12.308 4.431 -20.425 1.00 53.54 C ATOM 839 O MET A 48 12.844 4.891 -21.435 1.00 32.25 O ATOM 840 CB MET A 48 14.445 3.224 -19.948 1.00 63.34 C ATOM 841 CG MET A 48 15.302 2.446 -18.963 1.00 43.30 C ATOM 842 SD MET A 48 16.089 3.508 -17.737 1.00 60.13 S ATOM 843 CE MET A 48 16.512 2.311 -16.473 1.00 44.40 C ATOM 0 H MET A 48 12.366 1.782 -19.319 1.00 40.55 H new ATOM 0 HA MET A 48 13.356 4.456 -18.564 1.00 33.25 H new ATOM 0 HB2 MET A 48 14.221 2.587 -20.804 1.00 63.34 H new ATOM 0 HB3 MET A 48 15.017 4.072 -20.323 1.00 63.34 H new ATOM 0 HG2 MET A 48 14.683 1.707 -18.454 1.00 43.30 H new ATOM 0 HG3 MET A 48 16.069 1.898 -19.509 1.00 43.30 H new ATOM 0 HE1 MET A 48 17.008 2.817 -15.644 1.00 44.40 H new ATOM 0 HE2 MET A 48 15.605 1.827 -16.112 1.00 44.40 H new ATOM 0 HE3 MET A 48 17.181 1.560 -16.893 1.00 44.40 H new ATOM 853 N LEU A 49 10.999 4.508 -20.204 1.00 43.01 N ATOM 854 CA LEU A 49 10.098 5.151 -21.155 1.00 63.43 C ATOM 855 C LEU A 49 10.404 6.641 -21.274 1.00 30.11 C ATOM 856 O LEU A 49 10.140 7.260 -22.304 1.00 60.34 O ATOM 857 CB LEU A 49 8.644 4.949 -20.726 1.00 24.11 C ATOM 858 CG LEU A 49 8.148 5.846 -19.592 1.00 1.32 C ATOM 859 CD1 LEU A 49 6.631 5.804 -19.502 1.00 72.32 C ATOM 860 CD2 LEU A 49 8.775 5.428 -18.269 1.00 43.40 C ATOM 0 H LEU A 49 10.539 4.133 -19.375 1.00 43.01 H new ATOM 0 HA LEU A 49 10.250 4.690 -22.131 1.00 63.43 H new ATOM 0 HB2 LEU A 49 8.005 5.108 -21.594 1.00 24.11 H new ATOM 0 HB3 LEU A 49 8.517 3.910 -20.423 1.00 24.11 H new ATOM 0 HG LEU A 49 8.450 6.871 -19.807 1.00 1.32 H new ATOM 0 HD11 LEU A 49 6.297 6.449 -18.689 1.00 72.32 H new ATOM 0 HD12 LEU A 49 6.201 6.152 -20.441 1.00 72.32 H new ATOM 0 HD13 LEU A 49 6.306 4.781 -19.311 1.00 72.32 H new ATOM 0 HD21 LEU A 49 8.411 6.077 -17.473 1.00 43.40 H new ATOM 0 HD22 LEU A 49 8.504 4.396 -18.048 1.00 43.40 H new ATOM 0 HD23 LEU A 49 9.860 5.512 -18.338 1.00 43.40 H new