USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=14 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= -0.282 USER MOD Set 1.2: A 12 CYS SG : rot 180:sc= 0.335 USER MOD Set 1.3: A 21 CYS SG : rot -141:sc= 0.263 USER MOD Set 1.4: A 24 CYS SG : rot -113:sc= 0.608 USER MOD Set 2.1: A 8 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.119) USER MOD Set 2.2: A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 161:sc= -1.42 (180deg=-2.47) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=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+ -161:sc= -0.0348 (180deg=-0.384) USER MOD Single : A 27 LYS NZ :NH3+ -156:sc= -0.136 (180deg=-0.642) USER MOD Single : A 28 THR OG1 : rot 180:sc= -2.24 USER MOD Single : A 44 LYS NZ :NH3+ 167:sc=-0.00278 (180deg=-0.114) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 146:sc= -0.214 (180deg=-0.651) USER MOD ----------------------------------------------------------------- ATOM 142 N LYS A 7 5.660 2.061 1.209 1.00 4.34 N ATOM 143 CA LYS A 7 5.101 2.443 -0.082 1.00 4.24 C ATOM 144 C LYS A 7 5.853 3.631 -0.671 1.00 64.21 C ATOM 145 O LYS A 7 6.698 4.235 -0.009 1.00 54.25 O ATOM 146 CB LYS A 7 3.617 2.788 0.065 1.00 55.23 C ATOM 147 CG LYS A 7 3.293 3.556 1.334 1.00 33.32 C ATOM 148 CD LYS A 7 2.875 2.623 2.458 1.00 62.42 C ATOM 149 CE LYS A 7 1.552 1.937 2.152 1.00 43.04 C ATOM 150 NZ LYS A 7 0.896 1.422 3.385 1.00 3.55 N ATOM 0 HA LYS A 7 5.207 1.596 -0.760 1.00 4.24 H new ATOM 0 HB2 LYS A 7 3.303 3.377 -0.796 1.00 55.23 H new ATOM 0 HB3 LYS A 7 3.035 1.866 0.050 1.00 55.23 H new ATOM 0 HG2 LYS A 7 4.164 4.133 1.644 1.00 33.32 H new ATOM 0 HG3 LYS A 7 2.493 4.269 1.135 1.00 33.32 H new ATOM 0 HD2 LYS A 7 3.648 1.871 2.614 1.00 62.42 H new ATOM 0 HD3 LYS A 7 2.787 3.187 3.387 1.00 62.42 H new ATOM 0 HE2 LYS A 7 0.885 2.640 1.653 1.00 43.04 H new ATOM 0 HE3 LYS A 7 1.722 1.112 1.460 1.00 43.04 H new ATOM 0 HZ1 LYS A 7 -0.114 1.258 3.198 1.00 3.55 H new ATOM 0 HZ2 LYS A 7 1.345 0.528 3.669 1.00 3.55 H new ATOM 0 HZ3 LYS A 7 0.998 2.119 4.150 1.00 3.55 H new ATOM 164 N LYS A 8 5.542 3.963 -1.919 1.00 73.33 N ATOM 165 CA LYS A 8 6.188 5.081 -2.598 1.00 55.34 C ATOM 166 C LYS A 8 5.178 5.873 -3.423 1.00 15.13 C ATOM 167 O LYS A 8 4.215 5.311 -3.949 1.00 0.24 O ATOM 168 CB LYS A 8 7.313 4.574 -3.502 1.00 42.13 C ATOM 169 CG LYS A 8 8.100 5.686 -4.175 1.00 73.32 C ATOM 170 CD LYS A 8 9.058 5.138 -5.220 1.00 35.45 C ATOM 171 CE LYS A 8 8.328 4.758 -6.500 1.00 60.11 C ATOM 172 NZ LYS A 8 8.983 3.614 -7.193 1.00 34.15 N ATOM 0 H LYS A 8 4.846 3.474 -2.482 1.00 73.33 H new ATOM 0 HA LYS A 8 6.609 5.740 -1.839 1.00 55.34 H new ATOM 0 HB2 LYS A 8 7.996 3.963 -2.911 1.00 42.13 H new ATOM 0 HB3 LYS A 8 6.888 3.926 -4.268 1.00 42.13 H new ATOM 0 HG2 LYS A 8 7.411 6.388 -4.644 1.00 73.32 H new ATOM 0 HG3 LYS A 8 8.660 6.243 -3.424 1.00 73.32 H new ATOM 0 HD2 LYS A 8 9.821 5.884 -5.443 1.00 35.45 H new ATOM 0 HD3 LYS A 8 9.573 4.264 -4.821 1.00 35.45 H new ATOM 0 HE2 LYS A 8 7.296 4.498 -6.266 1.00 60.11 H new ATOM 0 HE3 LYS A 8 8.296 5.618 -7.169 1.00 60.11 H new ATOM 0 HZ1 LYS A 8 8.369 3.276 -7.962 1.00 34.15 H new ATOM 0 HZ2 LYS A 8 9.894 3.923 -7.588 1.00 34.15 H new ATOM 0 HZ3 LYS A 8 9.144 2.843 -6.514 1.00 34.15 H new ATOM 186 N CYS A 9 5.403 7.177 -3.533 1.00 43.14 N ATOM 187 CA CYS A 9 4.513 8.046 -4.295 1.00 32.41 C ATOM 188 C CYS A 9 4.662 7.798 -5.793 1.00 5.02 C ATOM 189 O CYS A 9 5.725 8.007 -6.379 1.00 33.55 O ATOM 190 CB CYS A 9 4.802 9.513 -3.977 1.00 32.02 C ATOM 191 SG CYS A 9 3.647 10.675 -4.738 1.00 15.51 S ATOM 0 H CYS A 9 6.195 7.656 -3.104 1.00 43.14 H new ATOM 0 HA CYS A 9 3.487 7.816 -4.007 1.00 32.41 H new ATOM 0 HB2 CYS A 9 4.779 9.650 -2.896 1.00 32.02 H new ATOM 0 HB3 CYS A 9 5.813 9.753 -4.308 1.00 32.02 H new ATOM 0 HG CYS A 9 3.756 11.835 -4.162 1.00 15.51 H new ATOM 196 N PRO A 10 3.573 7.342 -6.429 1.00 12.42 N ATOM 197 CA PRO A 10 3.558 7.055 -7.866 1.00 14.41 C ATOM 198 C PRO A 10 3.641 8.322 -8.712 1.00 4.04 C ATOM 199 O PRO A 10 3.740 8.258 -9.937 1.00 44.13 O ATOM 200 CB PRO A 10 2.210 6.361 -8.076 1.00 33.34 C ATOM 201 CG PRO A 10 1.352 6.857 -6.963 1.00 55.23 C ATOM 202 CD PRO A 10 2.272 7.072 -5.794 1.00 73.43 C ATOM 0 HA PRO A 10 4.415 6.453 -8.169 1.00 14.41 H new ATOM 0 HB2 PRO A 10 1.783 6.611 -9.047 1.00 33.34 H new ATOM 0 HB3 PRO A 10 2.314 5.276 -8.043 1.00 33.34 H new ATOM 0 HG2 PRO A 10 0.851 7.784 -7.240 1.00 55.23 H new ATOM 0 HG3 PRO A 10 0.573 6.134 -6.719 1.00 55.23 H new ATOM 0 HD2 PRO A 10 1.946 7.908 -5.175 1.00 73.43 H new ATOM 0 HD3 PRO A 10 2.314 6.194 -5.149 1.00 73.43 H new ATOM 210 N LYS A 11 3.601 9.473 -8.049 1.00 35.10 N ATOM 211 CA LYS A 11 3.673 10.755 -8.738 1.00 1.52 C ATOM 212 C LYS A 11 5.097 11.302 -8.723 1.00 41.24 C ATOM 213 O LYS A 11 5.589 11.804 -9.734 1.00 40.33 O ATOM 214 CB LYS A 11 2.723 11.762 -8.085 1.00 3.41 C ATOM 215 CG LYS A 11 1.489 12.063 -8.918 1.00 32.23 C ATOM 216 CD LYS A 11 0.696 10.801 -9.216 1.00 63.41 C ATOM 217 CE LYS A 11 -0.703 11.126 -9.715 1.00 63.31 C ATOM 218 NZ LYS A 11 -1.704 10.123 -9.254 1.00 42.34 N ATOM 0 H LYS A 11 3.519 9.544 -7.035 1.00 35.10 H new ATOM 0 HA LYS A 11 3.373 10.599 -9.774 1.00 1.52 H new ATOM 0 HB2 LYS A 11 2.411 11.377 -7.114 1.00 3.41 H new ATOM 0 HB3 LYS A 11 3.262 12.691 -7.901 1.00 3.41 H new ATOM 0 HG2 LYS A 11 0.856 12.775 -8.388 1.00 32.23 H new ATOM 0 HG3 LYS A 11 1.787 12.536 -9.854 1.00 32.23 H new ATOM 0 HD2 LYS A 11 1.222 10.208 -9.965 1.00 63.41 H new ATOM 0 HD3 LYS A 11 0.629 10.191 -8.315 1.00 63.41 H new ATOM 0 HE2 LYS A 11 -0.993 12.116 -9.364 1.00 63.31 H new ATOM 0 HE3 LYS A 11 -0.701 11.162 -10.804 1.00 63.31 H new ATOM 0 HZ1 LYS A 11 -2.645 10.380 -9.615 1.00 42.34 H new ATOM 0 HZ2 LYS A 11 -1.442 9.182 -9.610 1.00 42.34 H new ATOM 0 HZ3 LYS A 11 -1.725 10.106 -8.214 1.00 42.34 H new ATOM 232 N CYS A 12 5.753 11.198 -7.573 1.00 41.33 N ATOM 233 CA CYS A 12 7.122 11.681 -7.429 1.00 22.04 C ATOM 234 C CYS A 12 8.102 10.517 -7.325 1.00 32.55 C ATOM 235 O CYS A 12 9.035 10.403 -8.119 1.00 1.42 O ATOM 236 CB CYS A 12 7.241 12.575 -6.193 1.00 60.45 C ATOM 237 SG CYS A 12 5.897 13.771 -6.015 1.00 53.24 S ATOM 0 H CYS A 12 5.360 10.784 -6.728 1.00 41.33 H new ATOM 0 HA CYS A 12 7.371 12.263 -8.316 1.00 22.04 H new ATOM 0 HB2 CYS A 12 7.273 11.945 -5.304 1.00 60.45 H new ATOM 0 HB3 CYS A 12 8.188 13.113 -6.237 1.00 60.45 H new ATOM 0 HG CYS A 12 6.085 14.478 -4.941 1.00 53.24 H new ATOM 242 N GLY A 13 7.883 9.652 -6.338 1.00 33.31 N ATOM 243 CA GLY A 13 8.756 8.508 -6.147 1.00 11.42 C ATOM 244 C GLY A 13 9.406 8.497 -4.778 1.00 13.31 C ATOM 245 O GLY A 13 10.474 7.911 -4.594 1.00 15.52 O ATOM 0 H GLY A 13 7.117 9.723 -5.668 1.00 33.31 H new ATOM 0 HA2 GLY A 13 8.182 7.591 -6.281 1.00 11.42 H new ATOM 0 HA3 GLY A 13 9.531 8.514 -6.914 1.00 11.42 H new ATOM 249 N LEU A 14 8.764 9.148 -3.814 1.00 15.41 N ATOM 250 CA LEU A 14 9.286 9.212 -2.454 1.00 63.21 C ATOM 251 C LEU A 14 8.736 8.072 -1.604 1.00 60.45 C ATOM 252 O LEU A 14 7.533 7.811 -1.600 1.00 3.04 O ATOM 253 CB LEU A 14 8.933 10.556 -1.814 1.00 64.13 C ATOM 254 CG LEU A 14 8.870 10.576 -0.286 1.00 73.24 C ATOM 255 CD1 LEU A 14 10.229 10.240 0.309 1.00 54.44 C ATOM 256 CD2 LEU A 14 8.388 11.931 0.210 1.00 34.22 C ATOM 0 H LEU A 14 7.880 9.639 -3.950 1.00 15.41 H new ATOM 0 HA LEU A 14 10.370 9.113 -2.503 1.00 63.21 H new ATOM 0 HB2 LEU A 14 9.668 11.294 -2.137 1.00 64.13 H new ATOM 0 HB3 LEU A 14 7.966 10.878 -2.202 1.00 64.13 H new ATOM 0 HG LEU A 14 8.157 9.818 0.039 1.00 73.24 H new ATOM 0 HD11 LEU A 14 10.165 10.259 1.397 1.00 54.44 H new ATOM 0 HD12 LEU A 14 10.534 9.246 -0.019 1.00 54.44 H new ATOM 0 HD13 LEU A 14 10.963 10.973 -0.024 1.00 54.44 H new ATOM 0 HD21 LEU A 14 8.349 11.927 1.299 1.00 34.22 H new ATOM 0 HD22 LEU A 14 9.076 12.707 -0.126 1.00 34.22 H new ATOM 0 HD23 LEU A 14 7.393 12.131 -0.188 1.00 34.22 H new ATOM 268 N TYR A 15 9.626 7.395 -0.885 1.00 54.30 N ATOM 269 CA TYR A 15 9.230 6.281 -0.031 1.00 53.32 C ATOM 270 C TYR A 15 8.757 6.781 1.331 1.00 72.33 C ATOM 271 O TYR A 15 9.241 7.793 1.837 1.00 31.14 O ATOM 272 CB TYR A 15 10.396 5.307 0.146 1.00 53.22 C ATOM 273 CG TYR A 15 10.638 4.428 -1.059 1.00 61.54 C ATOM 274 CD1 TYR A 15 11.381 4.886 -2.140 1.00 71.34 C ATOM 275 CD2 TYR A 15 10.124 3.138 -1.118 1.00 11.24 C ATOM 276 CE1 TYR A 15 11.606 4.086 -3.244 1.00 72.50 C ATOM 277 CE2 TYR A 15 10.344 2.330 -2.216 1.00 2.40 C ATOM 278 CZ TYR A 15 11.085 2.808 -3.277 1.00 1.54 C ATOM 279 OH TYR A 15 11.305 2.007 -4.374 1.00 61.20 O ATOM 0 H TYR A 15 10.625 7.598 -0.877 1.00 54.30 H new ATOM 0 HA TYR A 15 8.403 5.761 -0.514 1.00 53.32 H new ATOM 0 HB2 TYR A 15 11.302 5.873 0.360 1.00 53.22 H new ATOM 0 HB3 TYR A 15 10.203 4.675 1.013 1.00 53.22 H new ATOM 0 HD1 TYR A 15 11.790 5.885 -2.117 1.00 71.34 H new ATOM 0 HD2 TYR A 15 9.542 2.761 -0.290 1.00 11.24 H new ATOM 0 HE1 TYR A 15 12.186 4.458 -4.076 1.00 72.50 H new ATOM 0 HE2 TYR A 15 9.938 1.330 -2.244 1.00 2.40 H new ATOM 0 HH TYR A 15 10.872 1.139 -4.237 1.00 61.20 H new ATOM 289 N THR A 16 7.807 6.060 1.920 1.00 5.14 N ATOM 290 CA THR A 16 7.267 6.429 3.223 1.00 72.42 C ATOM 291 C THR A 16 6.283 5.380 3.727 1.00 15.42 C ATOM 292 O THR A 16 5.965 4.422 3.021 1.00 60.41 O ATOM 293 CB THR A 16 6.561 7.797 3.172 1.00 22.14 C ATOM 294 OG1 THR A 16 6.185 8.203 4.493 1.00 5.50 O ATOM 295 CG2 THR A 16 5.327 7.737 2.284 1.00 62.21 C ATOM 0 H THR A 16 7.396 5.218 1.516 1.00 5.14 H new ATOM 0 HA THR A 16 8.112 6.490 3.909 1.00 72.42 H new ATOM 0 HB THR A 16 7.256 8.524 2.752 1.00 22.14 H new ATOM 0 HG1 THR A 16 5.738 9.074 4.453 1.00 5.50 H new ATOM 0 HG21 THR A 16 4.845 8.715 2.264 1.00 62.21 H new ATOM 0 HG22 THR A 16 5.620 7.456 1.272 1.00 62.21 H new ATOM 0 HG23 THR A 16 4.630 6.997 2.679 1.00 62.21 H new ATOM 303 N LEU A 17 5.800 5.567 4.950 1.00 62.01 N ATOM 304 CA LEU A 17 4.850 4.636 5.549 1.00 51.13 C ATOM 305 C LEU A 17 3.577 5.359 5.979 1.00 54.52 C ATOM 306 O LEU A 17 2.677 4.758 6.565 1.00 75.10 O ATOM 307 CB LEU A 17 5.481 3.933 6.752 1.00 42.14 C ATOM 308 CG LEU A 17 6.692 3.048 6.451 1.00 4.14 C ATOM 309 CD1 LEU A 17 7.791 3.282 7.476 1.00 23.30 C ATOM 310 CD2 LEU A 17 6.287 1.582 6.427 1.00 34.34 C ATOM 0 H LEU A 17 6.051 6.355 5.547 1.00 62.01 H new ATOM 0 HA LEU A 17 4.588 3.891 4.798 1.00 51.13 H new ATOM 0 HB2 LEU A 17 5.781 4.692 7.475 1.00 42.14 H new ATOM 0 HB3 LEU A 17 4.718 3.320 7.231 1.00 42.14 H new ATOM 0 HG LEU A 17 7.078 3.314 5.467 1.00 4.14 H new ATOM 0 HD11 LEU A 17 8.645 2.644 7.246 1.00 23.30 H new ATOM 0 HD12 LEU A 17 8.100 4.327 7.446 1.00 23.30 H new ATOM 0 HD13 LEU A 17 7.417 3.043 8.472 1.00 23.30 H new ATOM 0 HD21 LEU A 17 7.161 0.967 6.211 1.00 34.34 H new ATOM 0 HD22 LEU A 17 5.876 1.302 7.397 1.00 34.34 H new ATOM 0 HD23 LEU A 17 5.533 1.425 5.655 1.00 34.34 H new ATOM 322 N LYS A 18 3.508 6.652 5.681 1.00 11.24 N ATOM 323 CA LYS A 18 2.345 7.458 6.032 1.00 30.10 C ATOM 324 C LYS A 18 1.237 7.295 4.996 1.00 2.24 C ATOM 325 O LYS A 18 0.155 7.864 5.137 1.00 24.50 O ATOM 326 CB LYS A 18 2.736 8.932 6.149 1.00 3.35 C ATOM 327 CG LYS A 18 3.702 9.217 7.287 1.00 12.11 C ATOM 328 CD LYS A 18 3.317 10.478 8.043 1.00 42.15 C ATOM 329 CE LYS A 18 2.012 10.297 8.801 1.00 50.33 C ATOM 330 NZ LYS A 18 1.799 11.377 9.804 1.00 54.12 N ATOM 0 H LYS A 18 4.245 7.165 5.197 1.00 11.24 H new ATOM 0 HA LYS A 18 1.971 7.111 6.995 1.00 30.10 H new ATOM 0 HB2 LYS A 18 3.187 9.255 5.211 1.00 3.35 H new ATOM 0 HB3 LYS A 18 1.835 9.528 6.291 1.00 3.35 H new ATOM 0 HG2 LYS A 18 3.717 8.370 7.973 1.00 12.11 H new ATOM 0 HG3 LYS A 18 4.712 9.323 6.890 1.00 12.11 H new ATOM 0 HD2 LYS A 18 4.111 10.741 8.742 1.00 42.15 H new ATOM 0 HD3 LYS A 18 3.220 11.308 7.343 1.00 42.15 H new ATOM 0 HE2 LYS A 18 1.181 10.287 8.096 1.00 50.33 H new ATOM 0 HE3 LYS A 18 2.015 9.330 9.304 1.00 50.33 H new ATOM 0 HZ1 LYS A 18 0.899 11.218 10.300 1.00 54.12 H new ATOM 0 HZ2 LYS A 18 2.579 11.371 10.492 1.00 54.12 H new ATOM 0 HZ3 LYS A 18 1.770 12.298 9.322 1.00 54.12 H new ATOM 344 N GLU A 19 1.516 6.515 3.956 1.00 33.44 N ATOM 345 CA GLU A 19 0.541 6.278 2.897 1.00 25.21 C ATOM 346 C GLU A 19 0.186 7.580 2.185 1.00 32.32 C ATOM 347 O GLU A 19 -0.767 7.634 1.406 1.00 74.42 O ATOM 348 CB GLU A 19 -0.724 5.636 3.472 1.00 51.53 C ATOM 349 CG GLU A 19 -0.460 4.350 4.236 1.00 14.34 C ATOM 350 CD GLU A 19 -1.426 3.242 3.864 1.00 53.52 C ATOM 351 OE1 GLU A 19 -1.596 2.984 2.654 1.00 34.34 O ATOM 352 OE2 GLU A 19 -2.013 2.634 4.783 1.00 51.21 O ATOM 0 H GLU A 19 2.407 6.037 3.824 1.00 33.44 H new ATOM 0 HA GLU A 19 0.987 5.597 2.172 1.00 25.21 H new ATOM 0 HB2 GLU A 19 -1.214 6.349 4.135 1.00 51.53 H new ATOM 0 HB3 GLU A 19 -1.419 5.429 2.658 1.00 51.53 H new ATOM 0 HG2 GLU A 19 0.560 4.019 4.041 1.00 14.34 H new ATOM 0 HG3 GLU A 19 -0.532 4.546 5.306 1.00 14.34 H new ATOM 359 N ILE A 20 0.956 8.627 2.458 1.00 5.33 N ATOM 360 CA ILE A 20 0.723 9.928 1.843 1.00 24.42 C ATOM 361 C ILE A 20 2.038 10.655 1.580 1.00 52.25 C ATOM 362 O ILE A 20 2.910 10.714 2.447 1.00 64.14 O ATOM 363 CB ILE A 20 -0.173 10.815 2.726 1.00 42.54 C ATOM 364 CG1 ILE A 20 -1.539 10.157 2.928 1.00 55.40 C ATOM 365 CG2 ILE A 20 -0.331 12.195 2.104 1.00 63.05 C ATOM 366 CD1 ILE A 20 -2.368 10.086 1.664 1.00 41.30 C ATOM 0 H ILE A 20 1.747 8.600 3.101 1.00 5.33 H new ATOM 0 HA ILE A 20 0.217 9.743 0.896 1.00 24.42 H new ATOM 0 HB ILE A 20 0.302 10.929 3.700 1.00 42.54 H new ATOM 0 HG12 ILE A 20 -1.394 9.148 3.315 1.00 55.40 H new ATOM 0 HG13 ILE A 20 -2.092 10.712 3.685 1.00 55.40 H new ATOM 0 HG21 ILE A 20 -0.967 12.810 2.740 1.00 63.05 H new ATOM 0 HG22 ILE A 20 0.648 12.665 2.007 1.00 63.05 H new ATOM 0 HG23 ILE A 20 -0.787 12.100 1.119 1.00 63.05 H new ATOM 0 HD11 ILE A 20 -3.323 9.608 1.882 1.00 41.30 H new ATOM 0 HD12 ILE A 20 -2.544 11.094 1.287 1.00 41.30 H new ATOM 0 HD13 ILE A 20 -1.835 9.505 0.911 1.00 41.30 H new ATOM 378 N CYS A 21 2.172 11.208 0.380 1.00 15.42 N ATOM 379 CA CYS A 21 3.380 11.933 0.002 1.00 61.40 C ATOM 380 C CYS A 21 3.431 13.297 0.683 1.00 51.12 C ATOM 381 O CYS A 21 2.608 14.176 0.428 1.00 12.34 O ATOM 382 CB CYS A 21 3.443 12.105 -1.516 1.00 61.14 C ATOM 383 SG CYS A 21 4.922 12.964 -2.101 1.00 43.04 S ATOM 0 H CYS A 21 1.459 11.168 -0.348 1.00 15.42 H new ATOM 0 HA CYS A 21 4.241 11.351 0.330 1.00 61.40 H new ATOM 0 HB2 CYS A 21 3.398 11.122 -1.984 1.00 61.14 H new ATOM 0 HB3 CYS A 21 2.562 12.656 -1.845 1.00 61.14 H new ATOM 0 HG CYS A 21 4.604 13.759 -3.080 1.00 43.04 H new ATOM 388 N PRO A 22 4.419 13.478 1.571 1.00 3.42 N ATOM 389 CA PRO A 22 4.600 14.733 2.308 1.00 64.42 C ATOM 390 C PRO A 22 5.067 15.872 1.408 1.00 75.03 C ATOM 391 O PRO A 22 5.143 17.024 1.836 1.00 43.04 O ATOM 392 CB PRO A 22 5.681 14.387 3.335 1.00 34.45 C ATOM 393 CG PRO A 22 6.438 13.258 2.725 1.00 4.31 C ATOM 394 CD PRO A 22 5.437 12.475 1.923 1.00 73.52 C ATOM 0 HA PRO A 22 3.668 15.084 2.750 1.00 64.42 H new ATOM 0 HB2 PRO A 22 6.331 15.240 3.528 1.00 34.45 H new ATOM 0 HB3 PRO A 22 5.242 14.099 4.290 1.00 34.45 H new ATOM 0 HG2 PRO A 22 7.244 13.626 2.091 1.00 4.31 H new ATOM 0 HG3 PRO A 22 6.896 12.635 3.493 1.00 4.31 H new ATOM 0 HD2 PRO A 22 5.890 12.035 1.035 1.00 73.52 H new ATOM 0 HD3 PRO A 22 5.010 11.656 2.503 1.00 73.52 H new ATOM 402 N LYS A 23 5.378 15.543 0.158 1.00 11.53 N ATOM 403 CA LYS A 23 5.836 16.538 -0.804 1.00 14.25 C ATOM 404 C LYS A 23 4.653 17.228 -1.477 1.00 31.22 C ATOM 405 O LYS A 23 4.488 18.443 -1.369 1.00 4.32 O ATOM 406 CB LYS A 23 6.726 15.883 -1.861 1.00 64.35 C ATOM 407 CG LYS A 23 8.079 16.557 -2.020 1.00 60.30 C ATOM 408 CD LYS A 23 8.887 16.494 -0.735 1.00 3.25 C ATOM 409 CE LYS A 23 10.302 17.015 -0.940 1.00 34.14 C ATOM 410 NZ LYS A 23 11.066 16.176 -1.903 1.00 75.13 N ATOM 0 H LYS A 23 5.321 14.594 -0.212 1.00 11.53 H new ATOM 0 HA LYS A 23 6.414 17.289 -0.266 1.00 14.25 H new ATOM 0 HB2 LYS A 23 6.880 14.837 -1.597 1.00 64.35 H new ATOM 0 HB3 LYS A 23 6.208 15.897 -2.820 1.00 64.35 H new ATOM 0 HG2 LYS A 23 8.635 16.075 -2.824 1.00 60.30 H new ATOM 0 HG3 LYS A 23 7.936 17.598 -2.311 1.00 60.30 H new ATOM 0 HD2 LYS A 23 8.390 17.081 0.037 1.00 3.25 H new ATOM 0 HD3 LYS A 23 8.925 15.465 -0.378 1.00 3.25 H new ATOM 0 HE2 LYS A 23 10.262 18.042 -1.304 1.00 34.14 H new ATOM 0 HE3 LYS A 23 10.824 17.036 0.017 1.00 34.14 H new ATOM 0 HZ1 LYS A 23 12.084 16.348 -1.781 1.00 75.13 H new ATOM 0 HZ2 LYS A 23 10.861 15.172 -1.727 1.00 75.13 H new ATOM 0 HZ3 LYS A 23 10.787 16.421 -2.874 1.00 75.13 H new ATOM 424 N CYS A 24 3.834 16.445 -2.170 1.00 2.32 N ATOM 425 CA CYS A 24 2.666 16.982 -2.860 1.00 71.51 C ATOM 426 C CYS A 24 1.387 16.657 -2.095 1.00 54.34 C ATOM 427 O CYS A 24 0.482 17.486 -1.999 1.00 42.23 O ATOM 428 CB CYS A 24 2.583 16.418 -4.280 1.00 25.32 C ATOM 429 SG CYS A 24 2.605 14.612 -4.360 1.00 30.32 S ATOM 0 H CYS A 24 3.957 15.437 -2.269 1.00 2.32 H new ATOM 0 HA CYS A 24 2.771 18.066 -2.913 1.00 71.51 H new ATOM 0 HB2 CYS A 24 1.669 16.781 -4.750 1.00 25.32 H new ATOM 0 HB3 CYS A 24 3.418 16.807 -4.863 1.00 25.32 H new ATOM 0 HG CYS A 24 3.709 14.216 -4.921 1.00 30.32 H new ATOM 434 N GLY A 25 1.317 15.445 -1.556 1.00 21.44 N ATOM 435 CA GLY A 25 0.143 15.031 -0.808 1.00 25.02 C ATOM 436 C GLY A 25 -0.467 13.753 -1.348 1.00 11.42 C ATOM 437 O GLY A 25 -1.126 13.016 -0.616 1.00 12.21 O ATOM 0 H GLY A 25 2.052 14.741 -1.623 1.00 21.44 H new ATOM 0 HA2 GLY A 25 0.414 14.887 0.238 1.00 25.02 H new ATOM 0 HA3 GLY A 25 -0.602 15.826 -0.837 1.00 25.02 H new ATOM 441 N GLU A 26 -0.250 13.492 -2.634 1.00 3.54 N ATOM 442 CA GLU A 26 -0.787 12.297 -3.271 1.00 33.40 C ATOM 443 C GLU A 26 -0.465 11.051 -2.450 1.00 63.11 C ATOM 444 O GLU A 26 0.648 10.896 -1.947 1.00 62.43 O ATOM 445 CB GLU A 26 -0.222 12.148 -4.685 1.00 75.11 C ATOM 446 CG GLU A 26 -0.854 11.015 -5.477 1.00 40.00 C ATOM 447 CD GLU A 26 -2.350 10.908 -5.250 1.00 60.23 C ATOM 448 OE1 GLU A 26 -3.042 11.943 -5.347 1.00 43.15 O ATOM 449 OE2 GLU A 26 -2.828 9.787 -4.974 1.00 52.41 O ATOM 0 H GLU A 26 0.294 14.092 -3.254 1.00 3.54 H new ATOM 0 HA GLU A 26 -1.870 12.404 -3.329 1.00 33.40 H new ATOM 0 HB2 GLU A 26 -0.367 13.083 -5.226 1.00 75.11 H new ATOM 0 HB3 GLU A 26 0.853 11.980 -4.622 1.00 75.11 H new ATOM 0 HG2 GLU A 26 -0.661 11.167 -6.539 1.00 40.00 H new ATOM 0 HG3 GLU A 26 -0.380 10.074 -5.199 1.00 40.00 H new ATOM 456 N LYS A 27 -1.447 10.166 -2.318 1.00 32.03 N ATOM 457 CA LYS A 27 -1.270 8.934 -1.558 1.00 61.45 C ATOM 458 C LYS A 27 -0.154 8.082 -2.156 1.00 2.52 C ATOM 459 O LYS A 27 0.036 8.052 -3.372 1.00 13.41 O ATOM 460 CB LYS A 27 -2.576 8.135 -1.531 1.00 43.53 C ATOM 461 CG LYS A 27 -3.794 8.973 -1.185 1.00 3.53 C ATOM 462 CD LYS A 27 -4.733 8.231 -0.248 1.00 40.51 C ATOM 463 CE LYS A 27 -5.584 7.220 -1.000 1.00 15.44 C ATOM 464 NZ LYS A 27 -6.458 7.875 -2.013 1.00 12.13 N ATOM 0 H LYS A 27 -2.374 10.279 -2.728 1.00 32.03 H new ATOM 0 HA LYS A 27 -0.993 9.202 -0.538 1.00 61.45 H new ATOM 0 HB2 LYS A 27 -2.729 7.672 -2.506 1.00 43.53 H new ATOM 0 HB3 LYS A 27 -2.483 7.327 -0.805 1.00 43.53 H new ATOM 0 HG2 LYS A 27 -3.475 9.905 -0.719 1.00 3.53 H new ATOM 0 HG3 LYS A 27 -4.325 9.239 -2.099 1.00 3.53 H new ATOM 0 HD2 LYS A 27 -4.153 7.720 0.521 1.00 40.51 H new ATOM 0 HD3 LYS A 27 -5.380 8.945 0.262 1.00 40.51 H new ATOM 0 HE2 LYS A 27 -4.936 6.495 -1.493 1.00 15.44 H new ATOM 0 HE3 LYS A 27 -6.201 6.666 -0.292 1.00 15.44 H new ATOM 0 HZ1 LYS A 27 -7.279 7.267 -2.209 1.00 12.13 H new ATOM 0 HZ2 LYS A 27 -6.786 8.792 -1.648 1.00 12.13 H new ATOM 0 HZ3 LYS A 27 -5.921 8.024 -2.891 1.00 12.13 H new ATOM 478 N THR A 28 0.583 7.391 -1.291 1.00 54.03 N ATOM 479 CA THR A 28 1.680 6.539 -1.734 1.00 22.34 C ATOM 480 C THR A 28 1.203 5.113 -1.982 1.00 40.05 C ATOM 481 O THR A 28 0.290 4.627 -1.313 1.00 44.05 O ATOM 482 CB THR A 28 2.822 6.513 -0.701 1.00 3.21 C ATOM 483 OG1 THR A 28 2.288 6.617 0.623 1.00 23.04 O ATOM 484 CG2 THR A 28 3.802 7.651 -0.948 1.00 74.23 C ATOM 0 H THR A 28 0.440 7.405 -0.281 1.00 54.03 H new ATOM 0 HA THR A 28 2.052 6.962 -2.667 1.00 22.34 H new ATOM 0 HB THR A 28 3.354 5.567 -0.805 1.00 3.21 H new ATOM 0 HG1 THR A 28 3.021 6.598 1.274 1.00 23.04 H new ATOM 0 HG21 THR A 28 4.600 7.612 -0.206 1.00 74.23 H new ATOM 0 HG22 THR A 28 4.230 7.553 -1.946 1.00 74.23 H new ATOM 0 HG23 THR A 28 3.280 8.604 -0.869 1.00 74.23 H new ATOM 492 N VAL A 29 1.826 4.446 -2.949 1.00 73.43 N ATOM 493 CA VAL A 29 1.465 3.073 -3.285 1.00 21.44 C ATOM 494 C VAL A 29 2.688 2.162 -3.259 1.00 3.33 C ATOM 495 O VAL A 29 3.801 2.590 -3.567 1.00 55.31 O ATOM 496 CB VAL A 29 0.807 2.990 -4.674 1.00 72.53 C ATOM 497 CG1 VAL A 29 -0.352 3.970 -4.775 1.00 52.30 C ATOM 498 CG2 VAL A 29 1.833 3.251 -5.767 1.00 21.45 C ATOM 0 H VAL A 29 2.582 4.834 -3.513 1.00 73.43 H new ATOM 0 HA VAL A 29 0.750 2.740 -2.532 1.00 21.44 H new ATOM 0 HB VAL A 29 0.413 1.983 -4.810 1.00 72.53 H new ATOM 0 HG11 VAL A 29 -0.805 3.897 -5.764 1.00 52.30 H new ATOM 0 HG12 VAL A 29 -1.097 3.732 -4.016 1.00 52.30 H new ATOM 0 HG13 VAL A 29 0.014 4.984 -4.618 1.00 52.30 H new ATOM 0 HG21 VAL A 29 1.350 3.188 -6.742 1.00 21.45 H new ATOM 0 HG22 VAL A 29 2.259 4.246 -5.636 1.00 21.45 H new ATOM 0 HG23 VAL A 29 2.626 2.506 -5.707 1.00 21.45 H new ATOM 508 N ILE A 30 2.472 0.904 -2.889 1.00 64.24 N ATOM 509 CA ILE A 30 3.557 -0.068 -2.824 1.00 63.13 C ATOM 510 C ILE A 30 4.204 -0.262 -4.191 1.00 63.03 C ATOM 511 O ILE A 30 3.600 -0.796 -5.121 1.00 51.13 O ATOM 512 CB ILE A 30 3.061 -1.431 -2.306 1.00 1.11 C ATOM 513 CG1 ILE A 30 2.415 -1.273 -0.928 1.00 3.54 C ATOM 514 CG2 ILE A 30 4.211 -2.426 -2.246 1.00 15.31 C ATOM 515 CD1 ILE A 30 3.380 -0.813 0.143 1.00 11.03 C ATOM 0 H ILE A 30 1.557 0.534 -2.630 1.00 64.24 H new ATOM 0 HA ILE A 30 4.296 0.330 -2.128 1.00 63.13 H new ATOM 0 HB ILE A 30 2.310 -1.814 -2.997 1.00 1.11 H new ATOM 0 HG12 ILE A 30 1.596 -0.557 -1.000 1.00 3.54 H new ATOM 0 HG13 ILE A 30 1.980 -2.226 -0.628 1.00 3.54 H new ATOM 0 HG21 ILE A 30 3.844 -3.384 -1.878 1.00 15.31 H new ATOM 0 HG22 ILE A 30 4.631 -2.557 -3.243 1.00 15.31 H new ATOM 0 HG23 ILE A 30 4.982 -2.050 -1.574 1.00 15.31 H new ATOM 0 HD11 ILE A 30 2.853 -0.723 1.093 1.00 11.03 H new ATOM 0 HD12 ILE A 30 4.186 -1.540 0.243 1.00 11.03 H new ATOM 0 HD13 ILE A 30 3.797 0.155 -0.134 1.00 11.03 H new ATOM 527 N PRO A 31 5.464 0.180 -4.317 1.00 11.12 N ATOM 528 CA PRO A 31 6.223 0.065 -5.566 1.00 55.05 C ATOM 529 C PRO A 31 6.593 -1.379 -5.888 1.00 33.31 C ATOM 530 O PRO A 31 6.436 -1.834 -7.021 1.00 73.11 O ATOM 531 CB PRO A 31 7.481 0.892 -5.295 1.00 40.22 C ATOM 532 CG PRO A 31 7.639 0.867 -3.814 1.00 41.22 C ATOM 533 CD PRO A 31 6.246 0.827 -3.250 1.00 23.41 C ATOM 0 HA PRO A 31 5.648 0.409 -6.426 1.00 55.05 H new ATOM 0 HB2 PRO A 31 8.351 0.464 -5.793 1.00 40.22 H new ATOM 0 HB3 PRO A 31 7.372 1.912 -5.664 1.00 40.22 H new ATOM 0 HG2 PRO A 31 8.213 -0.004 -3.497 1.00 41.22 H new ATOM 0 HG3 PRO A 31 8.177 1.748 -3.464 1.00 41.22 H new ATOM 0 HD2 PRO A 31 6.205 0.259 -2.321 1.00 23.41 H new ATOM 0 HD3 PRO A 31 5.873 1.827 -3.029 1.00 23.41 H new ATOM 714 N TRP A 42 -1.262 -11.873 5.438 1.00 5.55 N ATOM 715 CA TRP A 42 -2.138 -10.802 4.975 1.00 33.02 C ATOM 716 C TRP A 42 -2.103 -10.689 3.455 1.00 3.14 C ATOM 717 O TRP A 42 -2.460 -9.655 2.893 1.00 51.41 O ATOM 718 CB TRP A 42 -1.731 -9.471 5.609 1.00 71.32 C ATOM 719 CG TRP A 42 -2.403 -9.207 6.922 1.00 21.31 C ATOM 720 CD1 TRP A 42 -2.839 -10.138 7.821 1.00 64.53 C ATOM 721 CD2 TRP A 42 -2.718 -7.928 7.482 1.00 25.40 C ATOM 722 NE1 TRP A 42 -3.405 -9.515 8.907 1.00 64.11 N ATOM 723 CE2 TRP A 42 -3.342 -8.159 8.723 1.00 55.42 C ATOM 724 CE3 TRP A 42 -2.531 -6.610 7.056 1.00 11.24 C ATOM 725 CZ2 TRP A 42 -3.782 -7.120 9.540 1.00 2.10 C ATOM 726 CZ3 TRP A 42 -2.968 -5.580 7.868 1.00 24.02 C ATOM 727 CH2 TRP A 42 -3.586 -5.840 9.098 1.00 1.50 C ATOM 0 HA TRP A 42 -3.157 -11.043 5.279 1.00 33.02 H new ATOM 0 HB2 TRP A 42 -0.651 -9.461 5.754 1.00 71.32 H new ATOM 0 HB3 TRP A 42 -1.967 -8.661 4.919 1.00 71.32 H new ATOM 0 HD1 TRP A 42 -2.752 -11.207 7.697 1.00 64.53 H new ATOM 0 HE1 TRP A 42 -3.807 -9.985 9.718 1.00 64.11 H new ATOM 0 HE3 TRP A 42 -2.054 -6.400 6.110 1.00 11.24 H new ATOM 0 HZ2 TRP A 42 -4.260 -7.318 10.488 1.00 2.10 H new ATOM 0 HZ3 TRP A 42 -2.831 -4.557 7.549 1.00 24.02 H new ATOM 0 HH2 TRP A 42 -3.915 -5.013 9.710 1.00 1.50 H new ATOM 738 N GLY A 43 -1.669 -11.759 2.796 1.00 64.12 N ATOM 739 CA GLY A 43 -1.596 -11.757 1.347 1.00 64.33 C ATOM 740 C GLY A 43 -2.915 -11.391 0.699 1.00 11.43 C ATOM 741 O GLY A 43 -2.945 -10.806 -0.384 1.00 62.33 O ATOM 0 H GLY A 43 -1.367 -12.626 3.240 1.00 64.12 H new ATOM 0 HA2 GLY A 43 -0.830 -11.051 1.026 1.00 64.33 H new ATOM 0 HA3 GLY A 43 -1.286 -12.743 1.001 1.00 64.33 H new ATOM 745 N LYS A 44 -4.014 -11.737 1.362 1.00 11.31 N ATOM 746 CA LYS A 44 -5.345 -11.442 0.845 1.00 23.11 C ATOM 747 C LYS A 44 -5.730 -9.994 1.130 1.00 54.32 C ATOM 748 O LYS A 44 -6.505 -9.390 0.386 1.00 23.51 O ATOM 749 CB LYS A 44 -6.376 -12.387 1.467 1.00 53.23 C ATOM 750 CG LYS A 44 -6.352 -12.400 2.985 1.00 34.21 C ATOM 751 CD LYS A 44 -7.544 -13.151 3.555 1.00 43.14 C ATOM 752 CE LYS A 44 -7.352 -14.656 3.460 1.00 72.34 C ATOM 753 NZ LYS A 44 -6.343 -15.151 4.438 1.00 52.31 N ATOM 0 H LYS A 44 -4.009 -12.222 2.259 1.00 11.31 H new ATOM 0 HA LYS A 44 -5.330 -11.590 -0.235 1.00 23.11 H new ATOM 0 HB2 LYS A 44 -7.371 -12.097 1.130 1.00 53.23 H new ATOM 0 HB3 LYS A 44 -6.197 -13.398 1.101 1.00 53.23 H new ATOM 0 HG2 LYS A 44 -5.429 -12.864 3.331 1.00 34.21 H new ATOM 0 HG3 LYS A 44 -6.353 -11.376 3.359 1.00 34.21 H new ATOM 0 HD2 LYS A 44 -7.690 -12.867 4.597 1.00 43.14 H new ATOM 0 HD3 LYS A 44 -8.447 -12.864 3.017 1.00 43.14 H new ATOM 0 HE2 LYS A 44 -8.305 -15.155 3.637 1.00 72.34 H new ATOM 0 HE3 LYS A 44 -7.038 -14.919 2.450 1.00 72.34 H new ATOM 0 HZ1 LYS A 44 -6.398 -16.188 4.499 1.00 52.31 H new ATOM 0 HZ2 LYS A 44 -5.391 -14.872 4.126 1.00 52.31 H new ATOM 0 HZ3 LYS A 44 -6.535 -14.739 5.373 1.00 52.31 H new ATOM 767 N TYR A 45 -5.186 -9.443 2.207 1.00 3.15 N ATOM 768 CA TYR A 45 -5.474 -8.065 2.590 1.00 24.41 C ATOM 769 C TYR A 45 -5.121 -7.102 1.461 1.00 52.40 C ATOM 770 O TYR A 45 -5.667 -6.002 1.376 1.00 1.45 O ATOM 771 CB TYR A 45 -4.698 -7.692 3.855 1.00 41.24 C ATOM 772 CG TYR A 45 -5.013 -6.307 4.372 1.00 4.20 C ATOM 773 CD1 TYR A 45 -6.076 -6.092 5.239 1.00 52.33 C ATOM 774 CD2 TYR A 45 -4.245 -5.212 3.993 1.00 24.11 C ATOM 775 CE1 TYR A 45 -6.368 -4.828 5.713 1.00 41.50 C ATOM 776 CE2 TYR A 45 -4.528 -3.944 4.464 1.00 55.24 C ATOM 777 CZ TYR A 45 -5.591 -3.757 5.323 1.00 63.12 C ATOM 778 OH TYR A 45 -5.877 -2.496 5.794 1.00 51.12 O ATOM 0 H TYR A 45 -4.542 -9.928 2.832 1.00 3.15 H new ATOM 0 HA TYR A 45 -6.542 -7.986 2.791 1.00 24.41 H new ATOM 0 HB2 TYR A 45 -4.919 -8.421 4.635 1.00 41.24 H new ATOM 0 HB3 TYR A 45 -3.630 -7.760 3.649 1.00 41.24 H new ATOM 0 HD1 TYR A 45 -6.685 -6.928 5.548 1.00 52.33 H new ATOM 0 HD2 TYR A 45 -3.413 -5.355 3.319 1.00 24.11 H new ATOM 0 HE1 TYR A 45 -7.200 -4.679 6.385 1.00 41.50 H new ATOM 0 HE2 TYR A 45 -3.920 -3.104 4.161 1.00 55.24 H new ATOM 0 HH TYR A 45 -5.234 -1.855 5.424 1.00 51.12 H new ATOM 788 N ARG A 46 -4.207 -7.524 0.595 1.00 24.32 N ATOM 789 CA ARG A 46 -3.780 -6.699 -0.530 1.00 24.14 C ATOM 790 C ARG A 46 -4.983 -6.208 -1.329 1.00 72.20 C ATOM 791 O ARG A 46 -5.295 -5.017 -1.332 1.00 4.34 O ATOM 792 CB ARG A 46 -2.837 -7.488 -1.439 1.00 2.10 C ATOM 793 CG ARG A 46 -1.380 -7.419 -1.011 1.00 40.00 C ATOM 794 CD ARG A 46 -0.753 -6.084 -1.381 1.00 62.23 C ATOM 795 NE ARG A 46 0.691 -6.192 -1.573 1.00 21.01 N ATOM 796 CZ ARG A 46 1.414 -5.295 -2.234 1.00 2.34 C ATOM 797 NH1 ARG A 46 0.830 -4.229 -2.763 1.00 51.42 N ATOM 798 NH2 ARG A 46 2.723 -5.463 -2.367 1.00 45.11 N ATOM 0 H ARG A 46 -3.747 -8.433 0.650 1.00 24.32 H new ATOM 0 HA ARG A 46 -3.250 -5.833 -0.134 1.00 24.14 H new ATOM 0 HB2 ARG A 46 -3.152 -8.531 -1.458 1.00 2.10 H new ATOM 0 HB3 ARG A 46 -2.926 -7.110 -2.457 1.00 2.10 H new ATOM 0 HG2 ARG A 46 -1.309 -7.570 0.066 1.00 40.00 H new ATOM 0 HG3 ARG A 46 -0.822 -8.228 -1.484 1.00 40.00 H new ATOM 0 HD2 ARG A 46 -1.213 -5.708 -2.295 1.00 62.23 H new ATOM 0 HD3 ARG A 46 -0.961 -5.356 -0.597 1.00 62.23 H new ATOM 0 HE ARG A 46 1.171 -7.001 -1.178 1.00 21.01 H new ATOM 0 HH11 ARG A 46 -0.176 -4.096 -2.663 1.00 51.42 H new ATOM 0 HH12 ARG A 46 1.387 -3.541 -3.270 1.00 51.42 H new ATOM 0 HH21 ARG A 46 3.176 -6.282 -1.961 1.00 45.11 H new ATOM 0 HH22 ARG A 46 3.277 -4.773 -2.875 1.00 45.11 H new ATOM 812 N ARG A 47 -5.654 -7.133 -2.008 1.00 70.21 N ATOM 813 CA ARG A 47 -6.821 -6.794 -2.813 1.00 74.20 C ATOM 814 C ARG A 47 -7.849 -6.028 -1.986 1.00 1.13 C ATOM 815 O ARG A 47 -8.445 -5.061 -2.458 1.00 40.02 O ATOM 816 CB ARG A 47 -7.456 -8.061 -3.388 1.00 61.02 C ATOM 817 CG ARG A 47 -7.605 -9.182 -2.373 1.00 34.24 C ATOM 818 CD ARG A 47 -8.411 -10.342 -2.938 1.00 64.15 C ATOM 819 NE ARG A 47 -7.816 -10.876 -4.161 1.00 55.23 N ATOM 820 CZ ARG A 47 -6.710 -11.610 -4.181 1.00 52.31 C ATOM 821 NH1 ARG A 47 -6.080 -11.897 -3.051 1.00 63.11 N ATOM 822 NH2 ARG A 47 -6.231 -12.060 -5.334 1.00 13.23 N ATOM 0 H ARG A 47 -5.409 -8.123 -2.016 1.00 70.21 H new ATOM 0 HA ARG A 47 -6.492 -6.156 -3.633 1.00 74.20 H new ATOM 0 HB2 ARG A 47 -8.438 -7.814 -3.791 1.00 61.02 H new ATOM 0 HB3 ARG A 47 -6.849 -8.415 -4.221 1.00 61.02 H new ATOM 0 HG2 ARG A 47 -6.619 -9.535 -2.072 1.00 34.24 H new ATOM 0 HG3 ARG A 47 -8.094 -8.800 -1.477 1.00 34.24 H new ATOM 0 HD2 ARG A 47 -8.479 -11.134 -2.192 1.00 64.15 H new ATOM 0 HD3 ARG A 47 -9.429 -10.010 -3.144 1.00 64.15 H new ATOM 0 HE ARG A 47 -8.276 -10.674 -5.049 1.00 55.23 H new ATOM 0 HH11 ARG A 47 -6.445 -11.554 -2.162 1.00 63.11 H new ATOM 0 HH12 ARG A 47 -5.230 -12.461 -3.070 1.00 63.11 H new ATOM 0 HH21 ARG A 47 -6.713 -11.842 -6.206 1.00 13.23 H new ATOM 0 HH22 ARG A 47 -5.381 -12.624 -5.348 1.00 13.23 H new ATOM 836 N MET A 48 -8.051 -6.469 -0.748 1.00 3.22 N ATOM 837 CA MET A 48 -9.007 -5.823 0.146 1.00 64.54 C ATOM 838 C MET A 48 -8.668 -4.348 0.329 1.00 0.41 C ATOM 839 O MET A 48 -9.535 -3.538 0.661 1.00 54.11 O ATOM 840 CB MET A 48 -9.022 -6.528 1.504 1.00 53.44 C ATOM 841 CG MET A 48 -10.014 -7.677 1.580 1.00 2.15 C ATOM 842 SD MET A 48 -11.728 -7.118 1.570 1.00 5.12 S ATOM 843 CE MET A 48 -12.228 -7.589 -0.084 1.00 10.52 C ATOM 0 H MET A 48 -7.567 -7.269 -0.341 1.00 3.22 H new ATOM 0 HA MET A 48 -9.997 -5.896 -0.305 1.00 64.54 H new ATOM 0 HB2 MET A 48 -8.023 -6.906 1.719 1.00 53.44 H new ATOM 0 HB3 MET A 48 -9.261 -5.800 2.280 1.00 53.44 H new ATOM 0 HG2 MET A 48 -9.850 -8.349 0.738 1.00 2.15 H new ATOM 0 HG3 MET A 48 -9.829 -8.252 2.487 1.00 2.15 H new ATOM 0 HE1 MET A 48 -13.277 -7.885 -0.076 1.00 10.52 H new ATOM 0 HE2 MET A 48 -12.095 -6.744 -0.759 1.00 10.52 H new ATOM 0 HE3 MET A 48 -11.617 -8.425 -0.425 1.00 10.52 H new ATOM 853 N LEU A 49 -7.404 -4.003 0.112 1.00 51.31 N ATOM 854 CA LEU A 49 -6.951 -2.624 0.253 1.00 4.44 C ATOM 855 C LEU A 49 -7.502 -1.752 -0.870 1.00 44.55 C ATOM 856 O LEU A 49 -7.612 -0.534 -0.730 1.00 51.40 O ATOM 857 CB LEU A 49 -5.423 -2.565 0.256 1.00 24.24 C ATOM 858 CG LEU A 49 -4.798 -1.370 0.979 1.00 72.21 C ATOM 859 CD1 LEU A 49 -3.370 -1.686 1.395 1.00 32.14 C ATOM 860 CD2 LEU A 49 -4.838 -0.133 0.094 1.00 43.13 C ATOM 0 H LEU A 49 -6.674 -4.660 -0.163 1.00 51.31 H new ATOM 0 HA LEU A 49 -7.325 -2.241 1.203 1.00 4.44 H new ATOM 0 HB2 LEU A 49 -5.045 -3.479 0.714 1.00 24.24 H new ATOM 0 HB3 LEU A 49 -5.078 -2.560 -0.778 1.00 24.24 H new ATOM 0 HG LEU A 49 -5.379 -1.167 1.879 1.00 72.21 H new ATOM 0 HD11 LEU A 49 -2.941 -0.825 1.908 1.00 32.14 H new ATOM 0 HD12 LEU A 49 -3.368 -2.545 2.065 1.00 32.14 H new ATOM 0 HD13 LEU A 49 -2.775 -1.915 0.510 1.00 32.14 H new ATOM 0 HD21 LEU A 49 -4.390 0.708 0.623 1.00 43.13 H new ATOM 0 HD22 LEU A 49 -4.280 -0.323 -0.823 1.00 43.13 H new ATOM 0 HD23 LEU A 49 -5.873 0.104 -0.153 1.00 43.13 H new