USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=12 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= -0.191 USER MOD Set 1.2: A 12 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 21 CYS SG : rot 156:sc= 0.318 USER MOD Set 1.4: A 24 CYS SG : rot -53:sc= 0.116 USER MOD Single : A 7 LYS NZ :NH3+ -138:sc= -1.44 (180deg=-4.23!) USER MOD Single : A 8 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.276) 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= -0.0897 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= -2.58 USER MOD Single : A 44 LYS NZ :NH3+ 165:sc= -0.0652 (180deg=-0.387) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl -152:sc= -0.28 (180deg=-1.05) USER MOD ----------------------------------------------------------------- ATOM 142 N LYS A 7 5.852 1.922 1.246 1.00 61.42 N ATOM 143 CA LYS A 7 5.280 2.311 -0.038 1.00 61.03 C ATOM 144 C LYS A 7 6.008 3.522 -0.613 1.00 1.24 C ATOM 145 O LYS A 7 6.885 4.097 0.033 1.00 74.02 O ATOM 146 CB LYS A 7 3.791 2.625 0.119 1.00 74.14 C ATOM 147 CG LYS A 7 3.486 3.578 1.261 1.00 22.20 C ATOM 148 CD LYS A 7 2.154 3.256 1.916 1.00 24.11 C ATOM 149 CE LYS A 7 1.007 3.348 0.923 1.00 51.14 C ATOM 150 NZ LYS A 7 -0.302 3.019 1.553 1.00 22.43 N ATOM 0 HA LYS A 7 5.398 1.476 -0.729 1.00 61.03 H new ATOM 0 HB2 LYS A 7 3.419 3.055 -0.811 1.00 74.14 H new ATOM 0 HB3 LYS A 7 3.247 1.694 0.279 1.00 74.14 H new ATOM 0 HG2 LYS A 7 4.281 3.522 2.005 1.00 22.20 H new ATOM 0 HG3 LYS A 7 3.470 4.602 0.887 1.00 22.20 H new ATOM 0 HD2 LYS A 7 2.189 2.253 2.340 1.00 24.11 H new ATOM 0 HD3 LYS A 7 1.978 3.945 2.742 1.00 24.11 H new ATOM 0 HE2 LYS A 7 0.967 4.355 0.507 1.00 51.14 H new ATOM 0 HE3 LYS A 7 1.191 2.667 0.092 1.00 51.14 H new ATOM 0 HZ1 LYS A 7 -0.858 2.423 0.907 1.00 22.43 H new ATOM 0 HZ2 LYS A 7 -0.140 2.507 2.444 1.00 22.43 H new ATOM 0 HZ3 LYS A 7 -0.824 3.897 1.749 1.00 22.43 H new ATOM 164 N LYS A 8 5.639 3.906 -1.830 1.00 40.15 N ATOM 165 CA LYS A 8 6.254 5.050 -2.491 1.00 63.05 C ATOM 166 C LYS A 8 5.230 5.808 -3.331 1.00 60.21 C ATOM 167 O LYS A 8 4.285 5.219 -3.855 1.00 73.02 O ATOM 168 CB LYS A 8 7.415 4.591 -3.376 1.00 54.03 C ATOM 169 CG LYS A 8 8.227 5.735 -3.958 1.00 24.22 C ATOM 170 CD LYS A 8 9.204 5.245 -5.014 1.00 22.21 C ATOM 171 CE LYS A 8 8.499 4.938 -6.326 1.00 10.22 C ATOM 172 NZ LYS A 8 9.127 3.790 -7.037 1.00 0.33 N ATOM 0 H LYS A 8 4.916 3.441 -2.379 1.00 40.15 H new ATOM 0 HA LYS A 8 6.635 5.721 -1.721 1.00 63.05 H new ATOM 0 HB2 LYS A 8 8.074 3.949 -2.792 1.00 54.03 H new ATOM 0 HB3 LYS A 8 7.021 3.985 -4.192 1.00 54.03 H new ATOM 0 HG2 LYS A 8 7.555 6.473 -4.397 1.00 24.22 H new ATOM 0 HG3 LYS A 8 8.774 6.237 -3.160 1.00 24.22 H new ATOM 0 HD2 LYS A 8 9.971 6.001 -5.180 1.00 22.21 H new ATOM 0 HD3 LYS A 8 9.711 4.350 -4.654 1.00 22.21 H new ATOM 0 HE2 LYS A 8 7.450 4.715 -6.131 1.00 10.22 H new ATOM 0 HE3 LYS A 8 8.524 5.820 -6.967 1.00 10.22 H new ATOM 0 HZ1 LYS A 8 8.485 3.449 -7.781 1.00 0.33 H new ATOM 0 HZ2 LYS A 8 10.023 4.096 -7.467 1.00 0.33 H new ATOM 0 HZ3 LYS A 8 9.312 3.022 -6.361 1.00 0.33 H new ATOM 186 N CYS A 9 5.426 7.117 -3.455 1.00 54.02 N ATOM 187 CA CYS A 9 4.520 7.954 -4.232 1.00 44.22 C ATOM 188 C CYS A 9 4.689 7.699 -5.727 1.00 22.14 C ATOM 189 O CYS A 9 5.748 7.939 -6.307 1.00 24.25 O ATOM 190 CB CYS A 9 4.768 9.432 -3.924 1.00 63.33 C ATOM 191 SG CYS A 9 3.594 10.558 -4.712 1.00 52.12 S ATOM 0 H CYS A 9 6.204 7.620 -3.028 1.00 54.02 H new ATOM 0 HA CYS A 9 3.498 7.697 -3.952 1.00 44.22 H new ATOM 0 HB2 CYS A 9 4.727 9.579 -2.845 1.00 63.33 H new ATOM 0 HB3 CYS A 9 5.777 9.694 -4.243 1.00 63.33 H new ATOM 0 HG CYS A 9 2.577 10.746 -3.924 1.00 52.12 H new ATOM 196 N PRO A 10 3.621 7.199 -6.365 1.00 35.24 N ATOM 197 CA PRO A 10 3.627 6.897 -7.800 1.00 44.05 C ATOM 198 C PRO A 10 3.671 8.158 -8.657 1.00 22.12 C ATOM 199 O PRO A 10 3.788 8.087 -9.880 1.00 25.33 O ATOM 200 CB PRO A 10 2.306 6.153 -8.012 1.00 24.45 C ATOM 201 CG PRO A 10 1.422 6.628 -6.910 1.00 64.34 C ATOM 202 CD PRO A 10 2.327 6.888 -5.737 1.00 12.11 C ATOM 0 HA PRO A 10 4.507 6.323 -8.092 1.00 44.05 H new ATOM 0 HB2 PRO A 10 1.877 6.378 -8.988 1.00 24.45 H new ATOM 0 HB3 PRO A 10 2.448 5.073 -7.968 1.00 24.45 H new ATOM 0 HG2 PRO A 10 0.889 7.533 -7.200 1.00 64.34 H new ATOM 0 HG3 PRO A 10 0.669 5.880 -6.664 1.00 64.34 H new ATOM 0 HD2 PRO A 10 1.967 7.717 -5.128 1.00 12.11 H new ATOM 0 HD3 PRO A 10 2.397 6.019 -5.083 1.00 12.11 H new ATOM 210 N LYS A 11 3.578 9.314 -8.006 1.00 14.43 N ATOM 211 CA LYS A 11 3.608 10.592 -8.707 1.00 74.44 C ATOM 212 C LYS A 11 5.018 11.173 -8.716 1.00 1.33 C ATOM 213 O LYS A 11 5.494 11.655 -9.744 1.00 73.11 O ATOM 214 CB LYS A 11 2.641 11.580 -8.051 1.00 32.32 C ATOM 215 CG LYS A 11 1.423 11.895 -8.903 1.00 23.23 C ATOM 216 CD LYS A 11 0.599 10.649 -9.180 1.00 20.02 C ATOM 217 CE LYS A 11 -0.869 10.988 -9.391 1.00 35.12 C ATOM 218 NZ LYS A 11 -1.257 10.904 -10.826 1.00 64.23 N ATOM 0 H LYS A 11 3.481 9.391 -6.994 1.00 14.43 H new ATOM 0 HA LYS A 11 3.298 10.421 -9.738 1.00 74.44 H new ATOM 0 HB2 LYS A 11 2.310 11.172 -7.096 1.00 32.32 H new ATOM 0 HB3 LYS A 11 3.173 12.507 -7.835 1.00 32.32 H new ATOM 0 HG2 LYS A 11 0.805 12.636 -8.396 1.00 23.23 H new ATOM 0 HG3 LYS A 11 1.742 12.338 -9.846 1.00 23.23 H new ATOM 0 HD2 LYS A 11 0.988 10.143 -10.064 1.00 20.02 H new ATOM 0 HD3 LYS A 11 0.697 9.954 -8.346 1.00 20.02 H new ATOM 0 HE2 LYS A 11 -1.487 10.306 -8.807 1.00 35.12 H new ATOM 0 HE3 LYS A 11 -1.066 11.994 -9.020 1.00 35.12 H new ATOM 0 HZ1 LYS A 11 -2.264 11.142 -10.928 1.00 64.23 H new ATOM 0 HZ2 LYS A 11 -0.685 11.573 -11.380 1.00 64.23 H new ATOM 0 HZ3 LYS A 11 -1.093 9.938 -11.174 1.00 64.23 H new ATOM 232 N CYS A 12 5.680 11.124 -7.565 1.00 75.25 N ATOM 233 CA CYS A 12 7.036 11.646 -7.441 1.00 23.20 C ATOM 234 C CYS A 12 8.047 10.511 -7.311 1.00 51.11 C ATOM 235 O CYS A 12 8.984 10.407 -8.100 1.00 74.42 O ATOM 236 CB CYS A 12 7.138 12.576 -6.231 1.00 41.10 C ATOM 237 SG CYS A 12 5.740 13.707 -6.049 1.00 52.14 S ATOM 0 H CYS A 12 5.300 10.728 -6.705 1.00 75.25 H new ATOM 0 HA CYS A 12 7.265 12.210 -8.345 1.00 23.20 H new ATOM 0 HB2 CYS A 12 7.222 11.972 -5.328 1.00 41.10 H new ATOM 0 HB3 CYS A 12 8.055 13.159 -6.311 1.00 41.10 H new ATOM 0 HG CYS A 12 5.917 14.450 -4.997 1.00 52.14 H new ATOM 242 N GLY A 13 7.848 9.661 -6.307 1.00 71.15 N ATOM 243 CA GLY A 13 8.751 8.545 -6.091 1.00 73.12 C ATOM 244 C GLY A 13 9.408 8.587 -4.726 1.00 44.40 C ATOM 245 O GLY A 13 10.540 8.131 -4.560 1.00 11.10 O ATOM 0 H GLY A 13 7.079 9.725 -5.640 1.00 71.15 H new ATOM 0 HA2 GLY A 13 8.200 7.610 -6.197 1.00 73.12 H new ATOM 0 HA3 GLY A 13 9.521 8.550 -6.862 1.00 73.12 H new ATOM 249 N LEU A 14 8.698 9.136 -3.747 1.00 44.22 N ATOM 250 CA LEU A 14 9.220 9.238 -2.389 1.00 10.05 C ATOM 251 C LEU A 14 8.714 8.087 -1.523 1.00 41.15 C ATOM 252 O LEU A 14 7.513 7.819 -1.470 1.00 0.12 O ATOM 253 CB LEU A 14 8.818 10.576 -1.765 1.00 13.42 C ATOM 254 CG LEU A 14 8.752 10.611 -0.238 1.00 51.51 C ATOM 255 CD1 LEU A 14 10.119 10.324 0.363 1.00 42.53 C ATOM 256 CD2 LEU A 14 8.228 11.957 0.241 1.00 24.12 C ATOM 0 H LEU A 14 7.760 9.517 -3.868 1.00 44.22 H new ATOM 0 HA LEU A 14 10.307 9.180 -2.439 1.00 10.05 H new ATOM 0 HB2 LEU A 14 9.526 11.336 -2.096 1.00 13.42 H new ATOM 0 HB3 LEU A 14 7.841 10.858 -2.158 1.00 13.42 H new ATOM 0 HG LEU A 14 8.063 9.835 0.095 1.00 51.51 H new ATOM 0 HD11 LEU A 14 10.052 10.353 1.451 1.00 42.53 H new ATOM 0 HD12 LEU A 14 10.455 9.337 0.047 1.00 42.53 H new ATOM 0 HD13 LEU A 14 10.831 11.076 0.023 1.00 42.53 H new ATOM 0 HD21 LEU A 14 8.187 11.965 1.330 1.00 24.12 H new ATOM 0 HD22 LEU A 14 8.893 12.750 -0.103 1.00 24.12 H new ATOM 0 HD23 LEU A 14 7.228 12.122 -0.161 1.00 24.12 H new ATOM 268 N TYR A 15 9.636 7.414 -0.845 1.00 34.01 N ATOM 269 CA TYR A 15 9.283 6.293 0.018 1.00 11.11 C ATOM 270 C TYR A 15 8.787 6.784 1.374 1.00 1.44 C ATOM 271 O TYR A 15 9.245 7.807 1.884 1.00 62.34 O ATOM 272 CB TYR A 15 10.487 5.368 0.207 1.00 64.04 C ATOM 273 CG TYR A 15 10.728 4.442 -0.963 1.00 60.33 C ATOM 274 CD1 TYR A 15 11.519 4.836 -2.035 1.00 42.42 C ATOM 275 CD2 TYR A 15 10.166 3.172 -0.996 1.00 23.31 C ATOM 276 CE1 TYR A 15 11.742 3.993 -3.107 1.00 31.23 C ATOM 277 CE2 TYR A 15 10.385 2.322 -2.062 1.00 54.24 C ATOM 278 CZ TYR A 15 11.173 2.737 -3.115 1.00 35.21 C ATOM 279 OH TYR A 15 11.392 1.893 -4.180 1.00 14.13 O ATOM 0 H TYR A 15 10.633 7.625 -0.876 1.00 34.01 H new ATOM 0 HA TYR A 15 8.478 5.737 -0.463 1.00 11.11 H new ATOM 0 HB2 TYR A 15 11.378 5.974 0.370 1.00 64.04 H new ATOM 0 HB3 TYR A 15 10.339 4.772 1.107 1.00 64.04 H new ATOM 0 HD1 TYR A 15 11.968 5.818 -2.030 1.00 42.42 H new ATOM 0 HD2 TYR A 15 9.547 2.844 -0.174 1.00 23.31 H new ATOM 0 HE1 TYR A 15 12.358 4.316 -3.933 1.00 31.23 H new ATOM 0 HE2 TYR A 15 9.941 1.337 -2.071 1.00 54.24 H new ATOM 0 HH TYR A 15 10.921 1.047 -4.029 1.00 14.13 H new ATOM 289 N THR A 16 7.846 6.047 1.956 1.00 10.21 N ATOM 290 CA THR A 16 7.286 6.406 3.253 1.00 13.24 C ATOM 291 C THR A 16 6.316 5.340 3.747 1.00 13.12 C ATOM 292 O THR A 16 6.088 4.333 3.075 1.00 32.31 O ATOM 293 CB THR A 16 6.555 7.760 3.193 1.00 23.54 C ATOM 294 OG1 THR A 16 6.177 8.171 4.512 1.00 4.12 O ATOM 295 CG2 THR A 16 5.320 7.670 2.311 1.00 51.31 C ATOM 0 H THR A 16 7.455 5.197 1.549 1.00 10.21 H new ATOM 0 HA THR A 16 8.122 6.483 3.948 1.00 13.24 H new ATOM 0 HB THR A 16 7.235 8.496 2.764 1.00 23.54 H new ATOM 0 HG1 THR A 16 6.917 8.002 5.132 1.00 4.12 H new ATOM 0 HG21 THR A 16 4.821 8.638 2.284 1.00 51.31 H new ATOM 0 HG22 THR A 16 5.614 7.386 1.301 1.00 51.31 H new ATOM 0 HG23 THR A 16 4.638 6.921 2.715 1.00 51.31 H new ATOM 303 N LEU A 17 5.746 5.566 4.925 1.00 10.14 N ATOM 304 CA LEU A 17 4.798 4.623 5.511 1.00 43.34 C ATOM 305 C LEU A 17 3.528 5.337 5.962 1.00 63.51 C ATOM 306 O LEU A 17 2.624 4.722 6.528 1.00 71.42 O ATOM 307 CB LEU A 17 5.437 3.896 6.696 1.00 61.12 C ATOM 308 CG LEU A 17 6.522 2.876 6.351 1.00 32.12 C ATOM 309 CD1 LEU A 17 7.647 2.928 7.374 1.00 61.31 C ATOM 310 CD2 LEU A 17 5.933 1.475 6.274 1.00 71.33 C ATOM 0 H LEU A 17 5.923 6.394 5.494 1.00 10.14 H new ATOM 0 HA LEU A 17 4.530 3.893 4.747 1.00 43.34 H new ATOM 0 HB2 LEU A 17 5.867 4.641 7.365 1.00 61.12 H new ATOM 0 HB3 LEU A 17 4.650 3.386 7.251 1.00 61.12 H new ATOM 0 HG LEU A 17 6.934 3.129 5.374 1.00 32.12 H new ATOM 0 HD11 LEU A 17 8.411 2.195 7.113 1.00 61.31 H new ATOM 0 HD12 LEU A 17 8.088 3.925 7.380 1.00 61.31 H new ATOM 0 HD13 LEU A 17 7.250 2.701 8.363 1.00 61.31 H new ATOM 0 HD21 LEU A 17 6.720 0.762 6.027 1.00 71.33 H new ATOM 0 HD22 LEU A 17 5.494 1.212 7.236 1.00 71.33 H new ATOM 0 HD23 LEU A 17 5.163 1.446 5.503 1.00 71.33 H new ATOM 322 N LYS A 18 3.466 6.640 5.706 1.00 14.32 N ATOM 323 CA LYS A 18 2.305 7.439 6.082 1.00 31.54 C ATOM 324 C LYS A 18 1.183 7.282 5.062 1.00 43.41 C ATOM 325 O LYS A 18 0.112 7.871 5.210 1.00 54.24 O ATOM 326 CB LYS A 18 2.695 8.914 6.206 1.00 62.33 C ATOM 327 CG LYS A 18 3.536 9.221 7.433 1.00 15.23 C ATOM 328 CD LYS A 18 2.669 9.476 8.654 1.00 14.42 C ATOM 329 CE LYS A 18 2.628 8.263 9.572 1.00 1.41 C ATOM 330 NZ LYS A 18 3.609 8.379 10.686 1.00 15.25 N ATOM 0 H LYS A 18 4.206 7.165 5.240 1.00 14.32 H new ATOM 0 HA LYS A 18 1.946 7.082 7.047 1.00 31.54 H new ATOM 0 HB2 LYS A 18 3.247 9.211 5.314 1.00 62.33 H new ATOM 0 HB3 LYS A 18 1.789 9.519 6.236 1.00 62.33 H new ATOM 0 HG2 LYS A 18 4.209 8.387 7.632 1.00 15.23 H new ATOM 0 HG3 LYS A 18 4.159 10.094 7.239 1.00 15.23 H new ATOM 0 HD2 LYS A 18 3.055 10.336 9.202 1.00 14.42 H new ATOM 0 HD3 LYS A 18 1.657 9.728 8.337 1.00 14.42 H new ATOM 0 HE2 LYS A 18 1.624 8.151 9.982 1.00 1.41 H new ATOM 0 HE3 LYS A 18 2.839 7.363 8.995 1.00 1.41 H new ATOM 0 HZ1 LYS A 18 3.551 7.534 11.289 1.00 15.25 H new ATOM 0 HZ2 LYS A 18 4.570 8.460 10.296 1.00 15.25 H new ATOM 0 HZ3 LYS A 18 3.393 9.224 11.252 1.00 15.25 H new ATOM 344 N GLU A 19 1.436 6.485 4.028 1.00 45.22 N ATOM 345 CA GLU A 19 0.444 6.252 2.984 1.00 65.20 C ATOM 346 C GLU A 19 0.120 7.546 2.243 1.00 32.24 C ATOM 347 O GLU A 19 -0.829 7.604 1.460 1.00 2.44 O ATOM 348 CB GLU A 19 -0.833 5.662 3.586 1.00 71.14 C ATOM 349 CG GLU A 19 -0.593 4.412 4.417 1.00 45.42 C ATOM 350 CD GLU A 19 -1.657 3.354 4.200 1.00 11.11 C ATOM 351 OE1 GLU A 19 -2.790 3.720 3.822 1.00 64.04 O ATOM 352 OE2 GLU A 19 -1.357 2.159 4.407 1.00 42.32 O ATOM 0 H GLU A 19 2.318 5.991 3.891 1.00 45.22 H new ATOM 0 HA GLU A 19 0.863 5.541 2.272 1.00 65.20 H new ATOM 0 HB2 GLU A 19 -1.313 6.416 4.210 1.00 71.14 H new ATOM 0 HB3 GLU A 19 -1.528 5.425 2.781 1.00 71.14 H new ATOM 0 HG2 GLU A 19 0.383 3.996 4.168 1.00 45.42 H new ATOM 0 HG3 GLU A 19 -0.564 4.682 5.473 1.00 45.42 H new ATOM 359 N ILE A 20 0.915 8.581 2.496 1.00 12.12 N ATOM 360 CA ILE A 20 0.713 9.873 1.853 1.00 15.51 C ATOM 361 C ILE A 20 2.044 10.551 1.552 1.00 63.40 C ATOM 362 O ILE A 20 3.000 10.433 2.320 1.00 72.52 O ATOM 363 CB ILE A 20 -0.142 10.809 2.727 1.00 64.22 C ATOM 364 CG1 ILE A 20 -1.488 10.156 3.049 1.00 32.42 C ATOM 365 CG2 ILE A 20 -0.348 12.145 2.028 1.00 55.52 C ATOM 366 CD1 ILE A 20 -2.393 10.013 1.845 1.00 62.44 C ATOM 0 H ILE A 20 1.704 8.549 3.141 1.00 12.12 H new ATOM 0 HA ILE A 20 0.187 9.681 0.918 1.00 15.51 H new ATOM 0 HB ILE A 20 0.385 10.989 3.664 1.00 64.22 H new ATOM 0 HG12 ILE A 20 -1.311 9.170 3.480 1.00 32.42 H new ATOM 0 HG13 ILE A 20 -1.998 10.749 3.808 1.00 32.42 H new ATOM 0 HG21 ILE A 20 -0.954 12.796 2.658 1.00 55.52 H new ATOM 0 HG22 ILE A 20 0.619 12.614 1.847 1.00 55.52 H new ATOM 0 HG23 ILE A 20 -0.857 11.984 1.078 1.00 55.52 H new ATOM 0 HD11 ILE A 20 -3.329 9.543 2.147 1.00 62.44 H new ATOM 0 HD12 ILE A 20 -2.600 10.998 1.427 1.00 62.44 H new ATOM 0 HD13 ILE A 20 -1.903 9.395 1.093 1.00 62.44 H new ATOM 378 N CYS A 21 2.100 11.263 0.432 1.00 25.21 N ATOM 379 CA CYS A 21 3.315 11.963 0.030 1.00 23.21 C ATOM 380 C CYS A 21 3.356 13.368 0.624 1.00 72.43 C ATOM 381 O CYS A 21 2.572 14.245 0.260 1.00 71.50 O ATOM 382 CB CYS A 21 3.405 12.037 -1.495 1.00 4.24 C ATOM 383 SG CYS A 21 4.879 12.885 -2.107 1.00 64.20 S ATOM 0 H CYS A 21 1.318 11.371 -0.214 1.00 25.21 H new ATOM 0 HA CYS A 21 4.170 11.403 0.410 1.00 23.21 H new ATOM 0 HB2 CYS A 21 3.387 11.025 -1.899 1.00 4.24 H new ATOM 0 HB3 CYS A 21 2.521 12.548 -1.876 1.00 4.24 H new ATOM 0 HG CYS A 21 5.143 12.480 -3.314 1.00 64.20 H new ATOM 388 N PRO A 22 4.290 13.588 1.561 1.00 53.34 N ATOM 389 CA PRO A 22 4.455 14.884 2.226 1.00 52.41 C ATOM 390 C PRO A 22 5.005 15.951 1.287 1.00 60.32 C ATOM 391 O PRO A 22 5.093 17.126 1.647 1.00 14.45 O ATOM 392 CB PRO A 22 5.457 14.585 3.343 1.00 21.50 C ATOM 393 CG PRO A 22 6.224 13.403 2.857 1.00 0.20 C ATOM 394 CD PRO A 22 5.257 12.588 2.043 1.00 22.53 C ATOM 0 HA PRO A 22 3.506 15.283 2.583 1.00 52.41 H new ATOM 0 HB2 PRO A 22 6.114 15.436 3.524 1.00 21.50 H new ATOM 0 HB3 PRO A 22 4.949 14.368 4.283 1.00 21.50 H new ATOM 0 HG2 PRO A 22 7.078 13.713 2.254 1.00 0.20 H new ATOM 0 HG3 PRO A 22 6.617 12.823 3.692 1.00 0.20 H new ATOM 0 HD2 PRO A 22 5.755 12.080 1.217 1.00 22.53 H new ATOM 0 HD3 PRO A 22 4.773 11.819 2.645 1.00 22.53 H new ATOM 402 N LYS A 23 5.375 15.537 0.080 1.00 72.01 N ATOM 403 CA LYS A 23 5.917 16.458 -0.913 1.00 15.41 C ATOM 404 C LYS A 23 4.795 17.166 -1.667 1.00 35.33 C ATOM 405 O LYS A 23 4.674 18.390 -1.612 1.00 73.32 O ATOM 406 CB LYS A 23 6.813 15.706 -1.899 1.00 72.41 C ATOM 407 CG LYS A 23 8.202 16.307 -2.038 1.00 34.20 C ATOM 408 CD LYS A 23 9.044 16.055 -0.798 1.00 24.51 C ATOM 409 CE LYS A 23 9.220 17.323 0.023 1.00 74.43 C ATOM 410 NZ LYS A 23 10.218 17.144 1.114 1.00 55.44 N ATOM 0 H LYS A 23 5.310 14.569 -0.235 1.00 72.01 H new ATOM 0 HA LYS A 23 6.511 17.209 -0.391 1.00 15.41 H new ATOM 0 HB2 LYS A 23 6.905 14.669 -1.575 1.00 72.41 H new ATOM 0 HB3 LYS A 23 6.332 15.693 -2.877 1.00 72.41 H new ATOM 0 HG2 LYS A 23 8.699 15.880 -2.909 1.00 34.20 H new ATOM 0 HG3 LYS A 23 8.120 17.380 -2.211 1.00 34.20 H new ATOM 0 HD2 LYS A 23 8.572 15.287 -0.186 1.00 24.51 H new ATOM 0 HD3 LYS A 23 10.021 15.672 -1.092 1.00 24.51 H new ATOM 0 HE2 LYS A 23 9.537 18.137 -0.629 1.00 74.43 H new ATOM 0 HE3 LYS A 23 8.261 17.614 0.452 1.00 74.43 H new ATOM 0 HZ1 LYS A 23 10.309 18.030 1.650 1.00 55.44 H new ATOM 0 HZ2 LYS A 23 9.903 16.385 1.751 1.00 55.44 H new ATOM 0 HZ3 LYS A 23 11.140 16.892 0.703 1.00 55.44 H new ATOM 424 N CYS A 24 3.978 16.388 -2.369 1.00 1.44 N ATOM 425 CA CYS A 24 2.866 16.941 -3.134 1.00 5.14 C ATOM 426 C CYS A 24 1.554 16.792 -2.369 1.00 61.43 C ATOM 427 O CYS A 24 0.689 17.666 -2.425 1.00 22.53 O ATOM 428 CB CYS A 24 2.759 16.248 -4.493 1.00 23.34 C ATOM 429 SG CYS A 24 2.426 14.474 -4.393 1.00 44.13 S ATOM 0 H CYS A 24 4.065 15.373 -2.424 1.00 1.44 H new ATOM 0 HA CYS A 24 3.057 18.003 -3.291 1.00 5.14 H new ATOM 0 HB2 CYS A 24 1.966 16.724 -5.070 1.00 23.34 H new ATOM 0 HB3 CYS A 24 3.688 16.402 -5.041 1.00 23.34 H new ATOM 0 HG CYS A 24 3.299 13.912 -3.610 1.00 44.13 H new ATOM 434 N GLY A 25 1.412 15.679 -1.657 1.00 61.41 N ATOM 435 CA GLY A 25 0.202 15.435 -0.893 1.00 71.24 C ATOM 436 C GLY A 25 -0.675 14.371 -1.522 1.00 32.24 C ATOM 437 O GLY A 25 -1.893 14.383 -1.354 1.00 4.52 O ATOM 0 H GLY A 25 2.113 14.941 -1.595 1.00 61.41 H new ATOM 0 HA2 GLY A 25 0.470 15.130 0.118 1.00 71.24 H new ATOM 0 HA3 GLY A 25 -0.363 16.363 -0.807 1.00 71.24 H new ATOM 441 N GLU A 26 -0.054 13.448 -2.251 1.00 15.05 N ATOM 442 CA GLU A 26 -0.788 12.373 -2.908 1.00 62.41 C ATOM 443 C GLU A 26 -0.509 11.032 -2.236 1.00 21.14 C ATOM 444 O GLU A 26 0.632 10.725 -1.885 1.00 44.55 O ATOM 445 CB GLU A 26 -0.412 12.301 -4.390 1.00 30.24 C ATOM 446 CG GLU A 26 -0.992 11.094 -5.107 1.00 11.05 C ATOM 447 CD GLU A 26 -2.457 10.870 -4.781 1.00 23.24 C ATOM 448 OE1 GLU A 26 -3.187 11.869 -4.618 1.00 55.33 O ATOM 449 OE2 GLU A 26 -2.870 9.696 -4.689 1.00 15.31 O ATOM 0 H GLU A 26 0.955 13.424 -2.401 1.00 15.05 H new ATOM 0 HA GLU A 26 -1.853 12.589 -2.820 1.00 62.41 H new ATOM 0 HB2 GLU A 26 -0.755 13.208 -4.888 1.00 30.24 H new ATOM 0 HB3 GLU A 26 0.674 12.279 -4.480 1.00 30.24 H new ATOM 0 HG2 GLU A 26 -0.879 11.226 -6.183 1.00 11.05 H new ATOM 0 HG3 GLU A 26 -0.423 10.206 -4.834 1.00 11.05 H new ATOM 456 N LYS A 27 -1.558 10.237 -2.056 1.00 32.21 N ATOM 457 CA LYS A 27 -1.428 8.928 -1.426 1.00 64.42 C ATOM 458 C LYS A 27 -0.311 8.119 -2.079 1.00 0.35 C ATOM 459 O LYS A 27 -0.118 8.175 -3.293 1.00 54.02 O ATOM 460 CB LYS A 27 -2.749 8.161 -1.519 1.00 62.13 C ATOM 461 CG LYS A 27 -2.635 6.703 -1.111 1.00 45.33 C ATOM 462 CD LYS A 27 -3.965 6.158 -0.614 1.00 21.33 C ATOM 463 CE LYS A 27 -4.819 5.644 -1.762 1.00 53.51 C ATOM 464 NZ LYS A 27 -6.159 5.190 -1.296 1.00 4.14 N ATOM 0 H LYS A 27 -2.509 10.476 -2.338 1.00 32.21 H new ATOM 0 HA LYS A 27 -1.177 9.081 -0.376 1.00 64.42 H new ATOM 0 HB2 LYS A 27 -3.489 8.650 -0.885 1.00 62.13 H new ATOM 0 HB3 LYS A 27 -3.120 8.215 -2.543 1.00 62.13 H new ATOM 0 HG2 LYS A 27 -2.293 6.112 -1.961 1.00 45.33 H new ATOM 0 HG3 LYS A 27 -1.883 6.601 -0.328 1.00 45.33 H new ATOM 0 HD2 LYS A 27 -3.786 5.352 0.098 1.00 21.33 H new ATOM 0 HD3 LYS A 27 -4.504 6.941 -0.080 1.00 21.33 H new ATOM 0 HE2 LYS A 27 -4.941 6.432 -2.505 1.00 53.51 H new ATOM 0 HE3 LYS A 27 -4.306 4.818 -2.254 1.00 53.51 H new ATOM 0 HZ1 LYS A 27 -6.711 4.847 -2.108 1.00 4.14 H new ATOM 0 HZ2 LYS A 27 -6.044 4.421 -0.606 1.00 4.14 H new ATOM 0 HZ3 LYS A 27 -6.659 5.985 -0.849 1.00 4.14 H new ATOM 478 N THR A 28 0.421 7.366 -1.263 1.00 50.30 N ATOM 479 CA THR A 28 1.517 6.545 -1.761 1.00 2.15 C ATOM 480 C THR A 28 1.038 5.140 -2.110 1.00 74.33 C ATOM 481 O THR A 28 0.002 4.689 -1.624 1.00 13.55 O ATOM 482 CB THR A 28 2.657 6.444 -0.730 1.00 11.45 C ATOM 483 OG1 THR A 28 2.117 6.439 0.597 1.00 20.13 O ATOM 484 CG2 THR A 28 3.629 7.604 -0.881 1.00 52.04 C ATOM 0 H THR A 28 0.274 7.308 -0.255 1.00 50.30 H new ATOM 0 HA THR A 28 1.892 7.032 -2.661 1.00 2.15 H new ATOM 0 HB THR A 28 3.196 5.514 -0.908 1.00 11.45 H new ATOM 0 HG1 THR A 28 2.816 6.692 1.236 1.00 20.13 H new ATOM 0 HG21 THR A 28 4.425 7.510 -0.142 1.00 52.04 H new ATOM 0 HG22 THR A 28 4.060 7.590 -1.882 1.00 52.04 H new ATOM 0 HG23 THR A 28 3.100 8.544 -0.727 1.00 52.04 H new ATOM 492 N VAL A 29 1.799 4.453 -2.956 1.00 70.10 N ATOM 493 CA VAL A 29 1.454 3.098 -3.369 1.00 4.53 C ATOM 494 C VAL A 29 2.676 2.188 -3.347 1.00 53.41 C ATOM 495 O VAL A 29 3.809 2.650 -3.480 1.00 65.22 O ATOM 496 CB VAL A 29 0.839 3.083 -4.781 1.00 34.01 C ATOM 497 CG1 VAL A 29 -0.342 4.037 -4.861 1.00 32.11 C ATOM 498 CG2 VAL A 29 1.890 3.434 -5.823 1.00 33.11 C ATOM 0 H VAL A 29 2.659 4.813 -3.369 1.00 70.10 H new ATOM 0 HA VAL A 29 0.718 2.727 -2.656 1.00 4.53 H new ATOM 0 HB VAL A 29 0.476 2.077 -4.989 1.00 34.01 H new ATOM 0 HG11 VAL A 29 -0.763 4.012 -5.866 1.00 32.11 H new ATOM 0 HG12 VAL A 29 -1.103 3.735 -4.142 1.00 32.11 H new ATOM 0 HG13 VAL A 29 -0.008 5.049 -4.633 1.00 32.11 H new ATOM 0 HG21 VAL A 29 1.438 3.419 -6.815 1.00 33.11 H new ATOM 0 HG22 VAL A 29 2.286 4.429 -5.620 1.00 33.11 H new ATOM 0 HG23 VAL A 29 2.700 2.706 -5.782 1.00 33.11 H new ATOM 508 N ILE A 30 2.438 0.891 -3.180 1.00 41.02 N ATOM 509 CA ILE A 30 3.520 -0.085 -3.144 1.00 24.00 C ATOM 510 C ILE A 30 4.261 -0.135 -4.476 1.00 0.43 C ATOM 511 O ILE A 30 3.720 -0.554 -5.500 1.00 44.32 O ATOM 512 CB ILE A 30 2.997 -1.493 -2.807 1.00 10.04 C ATOM 513 CG1 ILE A 30 2.089 -1.443 -1.576 1.00 62.25 C ATOM 514 CG2 ILE A 30 4.159 -2.449 -2.575 1.00 42.41 C ATOM 515 CD1 ILE A 30 2.755 -0.843 -0.357 1.00 62.33 C ATOM 0 H ILE A 30 1.506 0.492 -3.068 1.00 41.02 H new ATOM 0 HA ILE A 30 4.207 0.235 -2.361 1.00 24.00 H new ATOM 0 HB ILE A 30 2.413 -1.859 -3.652 1.00 10.04 H new ATOM 0 HG12 ILE A 30 1.198 -0.863 -1.815 1.00 62.25 H new ATOM 0 HG13 ILE A 30 1.757 -2.454 -1.338 1.00 62.25 H new ATOM 0 HG21 ILE A 30 3.773 -3.440 -2.338 1.00 42.41 H new ATOM 0 HG22 ILE A 30 4.770 -2.504 -3.476 1.00 42.41 H new ATOM 0 HG23 ILE A 30 4.767 -2.088 -1.745 1.00 42.41 H new ATOM 0 HD11 ILE A 30 2.053 -0.840 0.477 1.00 62.33 H new ATOM 0 HD12 ILE A 30 3.630 -1.436 -0.092 1.00 62.33 H new ATOM 0 HD13 ILE A 30 3.062 0.180 -0.577 1.00 62.33 H new ATOM 527 N PRO A 31 5.529 0.300 -4.465 1.00 22.41 N ATOM 528 CA PRO A 31 6.373 0.313 -5.664 1.00 42.53 C ATOM 529 C PRO A 31 6.755 -1.091 -6.118 1.00 32.33 C ATOM 530 O PRO A 31 7.536 -1.778 -5.457 1.00 52.24 O ATOM 531 CB PRO A 31 7.615 1.087 -5.216 1.00 31.24 C ATOM 532 CG PRO A 31 7.668 0.896 -3.739 1.00 0.21 C ATOM 533 CD PRO A 31 6.239 0.814 -3.281 1.00 10.25 C ATOM 0 HA PRO A 31 5.862 0.759 -6.517 1.00 42.53 H new ATOM 0 HB2 PRO A 31 8.515 0.704 -5.697 1.00 31.24 H new ATOM 0 HB3 PRO A 31 7.539 2.143 -5.476 1.00 31.24 H new ATOM 0 HG2 PRO A 31 8.213 -0.012 -3.482 1.00 0.21 H new ATOM 0 HG3 PRO A 31 8.186 1.725 -3.257 1.00 0.21 H new ATOM 0 HD2 PRO A 31 6.129 0.147 -2.426 1.00 10.25 H new ATOM 0 HD3 PRO A 31 5.858 1.789 -2.976 1.00 10.25 H new ATOM 714 N TRP A 42 22.124 -9.123 -9.097 1.00 12.21 N ATOM 715 CA TRP A 42 21.977 -10.095 -10.173 1.00 72.44 C ATOM 716 C TRP A 42 20.589 -10.008 -10.799 1.00 33.12 C ATOM 717 O TRP A 42 20.373 -10.466 -11.921 1.00 11.14 O ATOM 718 CB TRP A 42 22.226 -11.510 -9.649 1.00 14.31 C ATOM 719 CG TRP A 42 23.674 -11.899 -9.652 1.00 44.32 C ATOM 720 CD1 TRP A 42 24.716 -11.175 -9.147 1.00 73.52 C ATOM 721 CD2 TRP A 42 24.238 -13.102 -10.186 1.00 44.42 C ATOM 722 NE1 TRP A 42 25.895 -11.856 -9.337 1.00 21.15 N ATOM 723 CE2 TRP A 42 25.628 -13.042 -9.970 1.00 43.35 C ATOM 724 CE3 TRP A 42 23.703 -14.224 -10.823 1.00 75.15 C ATOM 725 CZ2 TRP A 42 26.488 -14.060 -10.371 1.00 54.11 C ATOM 726 CZ3 TRP A 42 24.558 -15.234 -11.221 1.00 51.32 C ATOM 727 CH2 TRP A 42 25.938 -15.148 -10.992 1.00 53.23 C ATOM 0 HA TRP A 42 22.716 -9.865 -10.940 1.00 72.44 H new ATOM 0 HB2 TRP A 42 21.839 -11.587 -8.633 1.00 14.31 H new ATOM 0 HB3 TRP A 42 21.665 -12.219 -10.258 1.00 14.31 H new ATOM 0 HD1 TRP A 42 24.627 -10.211 -8.669 1.00 73.52 H new ATOM 0 HE1 TRP A 42 26.819 -11.531 -9.053 1.00 21.15 H new ATOM 0 HE3 TRP A 42 22.641 -14.301 -11.001 1.00 75.15 H new ATOM 0 HZ2 TRP A 42 27.552 -13.994 -10.198 1.00 54.11 H new ATOM 0 HZ3 TRP A 42 24.156 -16.105 -11.717 1.00 51.32 H new ATOM 0 HH2 TRP A 42 26.579 -15.956 -11.312 1.00 53.23 H new ATOM 738 N GLY A 43 19.650 -9.418 -10.067 1.00 11.43 N ATOM 739 CA GLY A 43 18.294 -9.282 -10.567 1.00 14.03 C ATOM 740 C GLY A 43 17.568 -10.611 -10.639 1.00 3.53 C ATOM 741 O GLY A 43 16.832 -10.975 -9.722 1.00 21.13 O ATOM 0 H GLY A 43 19.804 -9.031 -9.136 1.00 11.43 H new ATOM 0 HA2 GLY A 43 17.738 -8.602 -9.921 1.00 14.03 H new ATOM 0 HA3 GLY A 43 18.319 -8.831 -11.559 1.00 14.03 H new ATOM 745 N LYS A 44 17.771 -11.336 -11.732 1.00 74.54 N ATOM 746 CA LYS A 44 17.130 -12.631 -11.923 1.00 35.40 C ATOM 747 C LYS A 44 17.401 -13.552 -10.737 1.00 71.24 C ATOM 748 O LYS A 44 16.574 -14.395 -10.392 1.00 74.21 O ATOM 749 CB LYS A 44 17.629 -13.285 -13.214 1.00 54.33 C ATOM 750 CG LYS A 44 16.776 -12.960 -14.428 1.00 55.15 C ATOM 751 CD LYS A 44 16.831 -11.480 -14.768 1.00 14.45 C ATOM 752 CE LYS A 44 18.225 -11.060 -15.207 1.00 32.30 C ATOM 753 NZ LYS A 44 18.694 -11.838 -16.387 1.00 14.44 N ATOM 0 H LYS A 44 18.376 -11.048 -12.501 1.00 74.54 H new ATOM 0 HA LYS A 44 16.055 -12.469 -11.997 1.00 35.40 H new ATOM 0 HB2 LYS A 44 18.653 -12.963 -13.403 1.00 54.33 H new ATOM 0 HB3 LYS A 44 17.655 -14.366 -13.077 1.00 54.33 H new ATOM 0 HG2 LYS A 44 17.120 -13.543 -15.282 1.00 55.15 H new ATOM 0 HG3 LYS A 44 15.743 -13.252 -14.237 1.00 55.15 H new ATOM 0 HD2 LYS A 44 16.117 -11.261 -15.562 1.00 14.45 H new ATOM 0 HD3 LYS A 44 16.530 -10.895 -13.899 1.00 14.45 H new ATOM 0 HE2 LYS A 44 18.224 -9.997 -15.450 1.00 32.30 H new ATOM 0 HE3 LYS A 44 18.923 -11.198 -14.381 1.00 32.30 H new ATOM 0 HZ1 LYS A 44 19.518 -11.365 -16.810 1.00 14.44 H new ATOM 0 HZ2 LYS A 44 18.962 -12.797 -16.086 1.00 14.44 H new ATOM 0 HZ3 LYS A 44 17.930 -11.897 -17.090 1.00 14.44 H new ATOM 767 N TYR A 45 18.564 -13.384 -10.118 1.00 22.10 N ATOM 768 CA TYR A 45 18.945 -14.201 -8.971 1.00 51.55 C ATOM 769 C TYR A 45 17.951 -14.026 -7.826 1.00 33.55 C ATOM 770 O TYR A 45 17.776 -14.923 -7.001 1.00 2.14 O ATOM 771 CB TYR A 45 20.353 -13.834 -8.501 1.00 3.42 C ATOM 772 CG TYR A 45 20.856 -14.694 -7.365 1.00 13.22 C ATOM 773 CD1 TYR A 45 21.528 -15.885 -7.615 1.00 23.53 C ATOM 774 CD2 TYR A 45 20.658 -14.320 -6.042 1.00 52.22 C ATOM 775 CE1 TYR A 45 21.990 -16.675 -6.580 1.00 54.41 C ATOM 776 CE2 TYR A 45 21.117 -15.104 -5.001 1.00 45.20 C ATOM 777 CZ TYR A 45 21.782 -16.281 -5.275 1.00 2.40 C ATOM 778 OH TYR A 45 22.239 -17.064 -4.241 1.00 34.41 O ATOM 0 H TYR A 45 19.260 -12.690 -10.391 1.00 22.10 H new ATOM 0 HA TYR A 45 18.935 -15.246 -9.281 1.00 51.55 H new ATOM 0 HB2 TYR A 45 21.041 -13.919 -9.342 1.00 3.42 H new ATOM 0 HB3 TYR A 45 20.361 -12.790 -8.187 1.00 3.42 H new ATOM 0 HD1 TYR A 45 21.692 -16.198 -8.636 1.00 23.53 H new ATOM 0 HD2 TYR A 45 20.136 -13.400 -5.823 1.00 52.22 H new ATOM 0 HE1 TYR A 45 22.512 -17.597 -6.792 1.00 54.41 H new ATOM 0 HE2 TYR A 45 20.956 -14.797 -3.978 1.00 45.20 H new ATOM 0 HH TYR A 45 22.011 -16.643 -3.386 1.00 34.41 H new ATOM 788 N ARG A 46 17.306 -12.866 -7.782 1.00 40.14 N ATOM 789 CA ARG A 46 16.331 -12.572 -6.738 1.00 73.51 C ATOM 790 C ARG A 46 15.287 -13.680 -6.641 1.00 60.25 C ATOM 791 O ARG A 46 14.778 -13.975 -5.560 1.00 21.43 O ATOM 792 CB ARG A 46 15.646 -11.232 -7.013 1.00 15.22 C ATOM 793 CG ARG A 46 14.624 -10.843 -5.958 1.00 31.44 C ATOM 794 CD ARG A 46 14.140 -9.414 -6.151 1.00 13.40 C ATOM 795 NE ARG A 46 13.601 -8.848 -4.918 1.00 4.14 N ATOM 796 CZ ARG A 46 13.427 -7.545 -4.722 1.00 22.33 C ATOM 797 NH1 ARG A 46 13.748 -6.680 -5.674 1.00 24.00 N ATOM 798 NH2 ARG A 46 12.932 -7.106 -3.572 1.00 10.12 N ATOM 0 H ARG A 46 17.441 -12.113 -8.457 1.00 40.14 H new ATOM 0 HA ARG A 46 16.861 -12.513 -5.787 1.00 73.51 H new ATOM 0 HB2 ARG A 46 16.405 -10.452 -7.077 1.00 15.22 H new ATOM 0 HB3 ARG A 46 15.154 -11.278 -7.984 1.00 15.22 H new ATOM 0 HG2 ARG A 46 13.775 -11.525 -6.003 1.00 31.44 H new ATOM 0 HG3 ARG A 46 15.065 -10.948 -4.967 1.00 31.44 H new ATOM 0 HD2 ARG A 46 14.966 -8.796 -6.503 1.00 13.40 H new ATOM 0 HD3 ARG A 46 13.373 -9.392 -6.925 1.00 13.40 H new ATOM 0 HE ARG A 46 13.344 -9.487 -4.166 1.00 4.14 H new ATOM 0 HH11 ARG A 46 14.129 -7.014 -6.559 1.00 24.00 H new ATOM 0 HH12 ARG A 46 13.614 -5.680 -5.521 1.00 24.00 H new ATOM 0 HH21 ARG A 46 12.685 -7.769 -2.837 1.00 10.12 H new ATOM 0 HH22 ARG A 46 12.799 -6.106 -3.423 1.00 10.12 H new ATOM 812 N ARG A 47 14.972 -14.290 -7.780 1.00 22.33 N ATOM 813 CA ARG A 47 13.988 -15.364 -7.824 1.00 11.13 C ATOM 814 C ARG A 47 14.411 -16.527 -6.931 1.00 72.25 C ATOM 815 O ARG A 47 13.572 -17.199 -6.333 1.00 20.34 O ATOM 816 CB ARG A 47 13.799 -15.852 -9.261 1.00 41.11 C ATOM 817 CG ARG A 47 12.705 -15.115 -10.017 1.00 24.03 C ATOM 818 CD ARG A 47 12.106 -15.979 -11.115 1.00 13.14 C ATOM 819 NE ARG A 47 11.067 -15.275 -11.861 1.00 12.13 N ATOM 820 CZ ARG A 47 9.837 -15.075 -11.398 1.00 74.55 C ATOM 821 NH1 ARG A 47 9.495 -15.524 -10.199 1.00 24.54 N ATOM 822 NH2 ARG A 47 8.947 -14.424 -12.137 1.00 33.31 N ATOM 0 H ARG A 47 15.384 -14.058 -8.684 1.00 22.33 H new ATOM 0 HA ARG A 47 13.041 -14.971 -7.454 1.00 11.13 H new ATOM 0 HB2 ARG A 47 14.740 -15.740 -9.800 1.00 41.11 H new ATOM 0 HB3 ARG A 47 13.565 -16.916 -9.246 1.00 41.11 H new ATOM 0 HG2 ARG A 47 11.921 -14.813 -9.322 1.00 24.03 H new ATOM 0 HG3 ARG A 47 13.113 -14.203 -10.452 1.00 24.03 H new ATOM 0 HD2 ARG A 47 12.894 -16.293 -11.800 1.00 13.14 H new ATOM 0 HD3 ARG A 47 11.686 -16.884 -10.676 1.00 13.14 H new ATOM 0 HE ARG A 47 11.297 -14.917 -12.788 1.00 12.13 H new ATOM 0 HH11 ARG A 47 10.176 -16.025 -9.628 1.00 24.54 H new ATOM 0 HH12 ARG A 47 8.550 -15.369 -9.847 1.00 24.54 H new ATOM 0 HH21 ARG A 47 9.207 -14.077 -13.060 1.00 33.31 H new ATOM 0 HH22 ARG A 47 8.003 -14.271 -11.782 1.00 33.31 H new ATOM 836 N MET A 48 15.718 -16.758 -6.849 1.00 52.12 N ATOM 837 CA MET A 48 16.252 -17.839 -6.030 1.00 63.35 C ATOM 838 C MET A 48 16.854 -17.295 -4.739 1.00 1.42 C ATOM 839 O MET A 48 17.742 -17.912 -4.147 1.00 41.01 O ATOM 840 CB MET A 48 17.310 -18.623 -6.809 1.00 51.41 C ATOM 841 CG MET A 48 16.725 -19.663 -7.750 1.00 10.12 C ATOM 842 SD MET A 48 17.884 -20.168 -9.035 1.00 60.44 S ATOM 843 CE MET A 48 18.060 -18.639 -9.952 1.00 12.14 C ATOM 0 H MET A 48 16.426 -16.211 -7.340 1.00 52.12 H new ATOM 0 HA MET A 48 15.430 -18.508 -5.774 1.00 63.35 H new ATOM 0 HB2 MET A 48 17.917 -17.925 -7.385 1.00 51.41 H new ATOM 0 HB3 MET A 48 17.977 -19.118 -6.103 1.00 51.41 H new ATOM 0 HG2 MET A 48 16.422 -20.538 -7.175 1.00 10.12 H new ATOM 0 HG3 MET A 48 15.825 -19.261 -8.216 1.00 10.12 H new ATOM 0 HE1 MET A 48 18.303 -18.864 -10.991 1.00 12.14 H new ATOM 0 HE2 MET A 48 17.125 -18.080 -9.911 1.00 12.14 H new ATOM 0 HE3 MET A 48 18.859 -18.042 -9.513 1.00 12.14 H new ATOM 853 N LEU A 49 16.367 -16.138 -4.305 1.00 54.24 N ATOM 854 CA LEU A 49 16.857 -15.511 -3.083 1.00 23.11 C ATOM 855 C LEU A 49 16.022 -15.936 -1.879 1.00 70.42 C ATOM 856 O LEU A 49 16.517 -15.989 -0.753 1.00 62.24 O ATOM 857 CB LEU A 49 16.833 -13.988 -3.222 1.00 20.53 C ATOM 858 CG LEU A 49 17.564 -13.202 -2.132 1.00 53.45 C ATOM 859 CD1 LEU A 49 18.162 -11.926 -2.704 1.00 12.43 C ATOM 860 CD2 LEU A 49 16.620 -12.883 -0.981 1.00 75.43 C ATOM 0 H LEU A 49 15.633 -15.615 -4.782 1.00 54.24 H new ATOM 0 HA LEU A 49 17.884 -15.839 -2.923 1.00 23.11 H new ATOM 0 HB2 LEU A 49 17.268 -13.724 -4.186 1.00 20.53 H new ATOM 0 HB3 LEU A 49 15.793 -13.661 -3.242 1.00 20.53 H new ATOM 0 HG LEU A 49 18.377 -13.819 -1.748 1.00 53.45 H new ATOM 0 HD11 LEU A 49 18.678 -11.380 -1.914 1.00 12.43 H new ATOM 0 HD12 LEU A 49 18.870 -12.178 -3.493 1.00 12.43 H new ATOM 0 HD13 LEU A 49 17.367 -11.304 -3.115 1.00 12.43 H new ATOM 0 HD21 LEU A 49 17.157 -12.324 -0.215 1.00 75.43 H new ATOM 0 HD22 LEU A 49 15.786 -12.285 -1.349 1.00 75.43 H new ATOM 0 HD23 LEU A 49 16.240 -13.811 -0.554 1.00 75.43 H new