USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=13 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= -0.293 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= 0.324 USER MOD Set 1.4: A 24 CYS SG : rot -53:sc= -0.0335 USER MOD Single : A 7 LYS NZ :NH3+ -136:sc= -1.06 (180deg=-3.92!) USER MOD Single : A 8 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.069) 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= -0.0937 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -126:sc= -0.185 (180deg=-2.87!) USER MOD Single : A 27 LYS NZ :NH3+ 165:sc= -0.0222 (180deg=-0.24) USER MOD Single : A 28 THR OG1 : rot -160:sc= -2.77 USER MOD Single : A 44 LYS NZ :NH3+ -162:sc= -0.0333 (180deg=-0.246) 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 5.871 1.915 1.241 1.00 22.24 N ATOM 143 CA LYS A 7 5.305 2.298 -0.047 1.00 11.44 C ATOM 144 C LYS A 7 6.033 3.506 -0.624 1.00 62.20 C ATOM 145 O LYS A 7 6.929 4.065 0.009 1.00 44.02 O ATOM 146 CB LYS A 7 3.814 2.612 0.103 1.00 33.13 C ATOM 147 CG LYS A 7 3.506 3.576 1.236 1.00 51.32 C ATOM 148 CD LYS A 7 2.167 3.266 1.885 1.00 61.24 C ATOM 149 CE LYS A 7 1.026 3.369 0.885 1.00 60.22 C ATOM 150 NZ LYS A 7 -0.283 3.005 1.496 1.00 25.54 N ATOM 0 HA LYS A 7 5.428 1.460 -0.734 1.00 11.44 H new ATOM 0 HB2 LYS A 7 3.444 3.033 -0.832 1.00 33.13 H new ATOM 0 HB3 LYS A 7 3.271 1.682 0.271 1.00 33.13 H new ATOM 0 HG2 LYS A 7 4.296 3.522 1.985 1.00 51.32 H new ATOM 0 HG3 LYS A 7 3.498 4.597 0.854 1.00 51.32 H new ATOM 0 HD2 LYS A 7 2.191 2.262 2.309 1.00 61.24 H new ATOM 0 HD3 LYS A 7 1.993 3.957 2.710 1.00 61.24 H new ATOM 0 HE2 LYS A 7 0.975 4.386 0.496 1.00 60.22 H new ATOM 0 HE3 LYS A 7 1.226 2.713 0.037 1.00 60.22 H new ATOM 0 HZ1 LYS A 7 -0.812 2.391 0.844 1.00 25.54 H new ATOM 0 HZ2 LYS A 7 -0.120 2.501 2.391 1.00 25.54 H new ATOM 0 HZ3 LYS A 7 -0.832 3.869 1.680 1.00 25.54 H new ATOM 164 N LYS A 8 5.643 3.906 -1.830 1.00 63.31 N ATOM 165 CA LYS A 8 6.257 5.049 -2.494 1.00 41.12 C ATOM 166 C LYS A 8 5.232 5.808 -3.332 1.00 32.14 C ATOM 167 O LYS A 8 4.284 5.218 -3.851 1.00 60.42 O ATOM 168 CB LYS A 8 7.416 4.589 -3.381 1.00 62.31 C ATOM 169 CG LYS A 8 8.231 5.733 -3.960 1.00 71.12 C ATOM 170 CD LYS A 8 9.223 5.241 -5.001 1.00 14.22 C ATOM 171 CE LYS A 8 8.524 4.847 -6.293 1.00 52.34 C ATOM 172 NZ LYS A 8 9.227 3.734 -6.988 1.00 64.53 N ATOM 0 H LYS A 8 4.903 3.454 -2.368 1.00 63.31 H new ATOM 0 HA LYS A 8 6.640 5.720 -1.725 1.00 41.12 H new ATOM 0 HB2 LYS A 8 8.074 3.944 -2.799 1.00 62.31 H new ATOM 0 HB3 LYS A 8 7.020 3.986 -4.198 1.00 62.31 H new ATOM 0 HG2 LYS A 8 7.562 6.465 -4.412 1.00 71.12 H new ATOM 0 HG3 LYS A 8 8.766 6.242 -3.158 1.00 71.12 H new ATOM 0 HD2 LYS A 8 9.955 6.022 -5.206 1.00 14.22 H new ATOM 0 HD3 LYS A 8 9.771 4.385 -4.607 1.00 14.22 H new ATOM 0 HE2 LYS A 8 7.499 4.548 -6.074 1.00 52.34 H new ATOM 0 HE3 LYS A 8 8.470 5.712 -6.955 1.00 52.34 H new ATOM 0 HZ1 LYS A 8 8.658 3.416 -7.798 1.00 64.53 H new ATOM 0 HZ2 LYS A 8 10.154 4.065 -7.324 1.00 64.53 H new ATOM 0 HZ3 LYS A 8 9.361 2.942 -6.327 1.00 64.53 H new ATOM 186 N CYS A 9 5.430 7.115 -3.458 1.00 41.45 N ATOM 187 CA CYS A 9 4.522 7.953 -4.233 1.00 43.13 C ATOM 188 C CYS A 9 4.690 7.698 -5.728 1.00 11.21 C ATOM 189 O CYS A 9 5.748 7.940 -6.309 1.00 15.12 O ATOM 190 CB CYS A 9 4.770 9.430 -3.924 1.00 63.15 C ATOM 191 SG CYS A 9 3.589 10.556 -4.705 1.00 4.14 S ATOM 0 H CYS A 9 6.210 7.617 -3.034 1.00 41.45 H new ATOM 0 HA CYS A 9 3.500 7.697 -3.952 1.00 43.13 H new ATOM 0 HB2 CYS A 9 4.735 9.575 -2.844 1.00 63.15 H new ATOM 0 HB3 CYS A 9 5.777 9.694 -4.248 1.00 63.15 H new ATOM 0 HG CYS A 9 2.576 10.741 -3.911 1.00 4.14 H new ATOM 196 N PRO A 10 3.622 7.197 -6.367 1.00 3.43 N ATOM 197 CA PRO A 10 3.626 6.898 -7.801 1.00 41.21 C ATOM 198 C PRO A 10 3.669 8.160 -8.657 1.00 35.25 C ATOM 199 O PRO A 10 3.791 8.089 -9.880 1.00 24.33 O ATOM 200 CB PRO A 10 2.305 6.153 -8.012 1.00 42.41 C ATOM 201 CG PRO A 10 1.423 6.628 -6.910 1.00 13.44 C ATOM 202 CD PRO A 10 2.327 6.887 -5.737 1.00 31.54 C ATOM 0 HA PRO A 10 4.506 6.326 -8.095 1.00 41.21 H new ATOM 0 HB2 PRO A 10 1.875 6.378 -8.988 1.00 42.41 H new ATOM 0 HB3 PRO A 10 2.448 5.073 -7.968 1.00 42.41 H new ATOM 0 HG2 PRO A 10 0.891 7.534 -7.200 1.00 13.44 H new ATOM 0 HG3 PRO A 10 0.669 5.880 -6.664 1.00 13.44 H new ATOM 0 HD2 PRO A 10 1.968 7.716 -5.128 1.00 31.54 H new ATOM 0 HD3 PRO A 10 2.396 6.018 -5.083 1.00 31.54 H new ATOM 210 N LYS A 11 3.566 9.314 -8.006 1.00 53.14 N ATOM 211 CA LYS A 11 3.595 10.592 -8.708 1.00 11.15 C ATOM 212 C LYS A 11 5.002 11.179 -8.710 1.00 23.10 C ATOM 213 O LYS A 11 5.476 11.676 -9.733 1.00 34.12 O ATOM 214 CB LYS A 11 2.621 11.576 -8.055 1.00 21.03 C ATOM 215 CG LYS A 11 1.366 11.824 -8.874 1.00 32.34 C ATOM 216 CD LYS A 11 0.510 10.572 -8.974 1.00 41.42 C ATOM 217 CE LYS A 11 -0.671 10.779 -9.910 1.00 52.13 C ATOM 218 NZ LYS A 11 -1.770 11.544 -9.256 1.00 61.44 N ATOM 0 H LYS A 11 3.462 9.390 -6.994 1.00 53.14 H new ATOM 0 HA LYS A 11 3.291 10.419 -9.740 1.00 11.15 H new ATOM 0 HB2 LYS A 11 2.335 11.195 -7.075 1.00 21.03 H new ATOM 0 HB3 LYS A 11 3.132 12.525 -7.892 1.00 21.03 H new ATOM 0 HG2 LYS A 11 0.786 12.627 -8.419 1.00 32.34 H new ATOM 0 HG3 LYS A 11 1.643 12.158 -9.874 1.00 32.34 H new ATOM 0 HD2 LYS A 11 1.118 9.741 -9.332 1.00 41.42 H new ATOM 0 HD3 LYS A 11 0.147 10.298 -7.983 1.00 41.42 H new ATOM 0 HE2 LYS A 11 -0.339 11.311 -10.802 1.00 52.13 H new ATOM 0 HE3 LYS A 11 -1.048 9.811 -10.239 1.00 52.13 H new ATOM 0 HZ1 LYS A 11 -2.556 11.664 -9.926 1.00 61.44 H new ATOM 0 HZ2 LYS A 11 -2.105 11.024 -8.419 1.00 61.44 H new ATOM 0 HZ3 LYS A 11 -1.417 12.478 -8.965 1.00 61.44 H new ATOM 232 N CYS A 12 5.666 11.120 -7.561 1.00 34.53 N ATOM 233 CA CYS A 12 7.020 11.644 -7.431 1.00 5.30 C ATOM 234 C CYS A 12 8.033 10.512 -7.302 1.00 10.22 C ATOM 235 O CYS A 12 8.970 10.411 -8.092 1.00 32.30 O ATOM 236 CB CYS A 12 7.116 12.571 -6.219 1.00 1.31 C ATOM 237 SG CYS A 12 5.720 13.708 -6.046 1.00 73.43 S ATOM 0 H CYS A 12 5.288 10.714 -6.705 1.00 34.53 H new ATOM 0 HA CYS A 12 7.251 12.211 -8.333 1.00 5.30 H new ATOM 0 HB2 CYS A 12 7.191 11.965 -5.316 1.00 1.31 H new ATOM 0 HB3 CYS A 12 8.036 13.151 -6.291 1.00 1.31 H new ATOM 0 HG CYS A 12 5.892 14.448 -4.991 1.00 73.43 H new ATOM 242 N GLY A 13 7.838 9.662 -6.298 1.00 54.33 N ATOM 243 CA GLY A 13 8.743 8.549 -6.082 1.00 32.34 C ATOM 244 C GLY A 13 9.400 8.591 -4.716 1.00 43.41 C ATOM 245 O GLY A 13 10.532 8.134 -4.548 1.00 53.43 O ATOM 0 H GLY A 13 7.069 9.725 -5.631 1.00 54.33 H new ATOM 0 HA2 GLY A 13 8.195 7.613 -6.189 1.00 32.34 H new ATOM 0 HA3 GLY A 13 9.514 8.557 -6.853 1.00 32.34 H new ATOM 249 N LEU A 14 8.690 9.143 -3.738 1.00 33.02 N ATOM 250 CA LEU A 14 9.211 9.246 -2.379 1.00 71.34 C ATOM 251 C LEU A 14 8.712 8.091 -1.516 1.00 0.30 C ATOM 252 O LEU A 14 7.514 7.811 -1.470 1.00 1.13 O ATOM 253 CB LEU A 14 8.800 10.580 -1.754 1.00 61.31 C ATOM 254 CG LEU A 14 8.740 10.615 -0.226 1.00 63.20 C ATOM 255 CD1 LEU A 14 10.112 10.337 0.368 1.00 12.14 C ATOM 256 CD2 LEU A 14 8.209 11.957 0.256 1.00 64.21 C ATOM 0 H LEU A 14 7.753 9.526 -3.860 1.00 33.02 H new ATOM 0 HA LEU A 14 10.299 9.195 -2.428 1.00 71.34 H new ATOM 0 HB2 LEU A 14 9.500 11.346 -2.088 1.00 61.31 H new ATOM 0 HB3 LEU A 14 7.819 10.854 -2.143 1.00 61.31 H new ATOM 0 HG LEU A 14 8.057 9.835 0.110 1.00 63.20 H new ATOM 0 HD11 LEU A 14 10.050 10.366 1.456 1.00 12.14 H new ATOM 0 HD12 LEU A 14 10.453 9.352 0.050 1.00 12.14 H new ATOM 0 HD13 LEU A 14 10.817 11.094 0.024 1.00 12.14 H new ATOM 0 HD21 LEU A 14 8.173 11.964 1.345 1.00 64.21 H new ATOM 0 HD22 LEU A 14 8.867 12.754 -0.091 1.00 64.21 H new ATOM 0 HD23 LEU A 14 7.206 12.115 -0.141 1.00 64.21 H new ATOM 268 N TYR A 15 9.637 7.428 -0.832 1.00 70.41 N ATOM 269 CA TYR A 15 9.291 6.303 0.030 1.00 41.13 C ATOM 270 C TYR A 15 8.790 6.791 1.386 1.00 72.31 C ATOM 271 O TYR A 15 9.246 7.814 1.899 1.00 51.22 O ATOM 272 CB TYR A 15 10.501 5.388 0.220 1.00 71.43 C ATOM 273 CG TYR A 15 10.755 4.468 -0.954 1.00 41.25 C ATOM 274 CD1 TYR A 15 10.148 3.221 -1.030 1.00 4.45 C ATOM 275 CD2 TYR A 15 11.601 4.848 -1.989 1.00 43.33 C ATOM 276 CE1 TYR A 15 10.378 2.379 -2.100 1.00 34.04 C ATOM 277 CE2 TYR A 15 11.836 4.013 -3.063 1.00 70.35 C ATOM 278 CZ TYR A 15 11.223 2.779 -3.114 1.00 55.03 C ATOM 279 OH TYR A 15 11.453 1.942 -4.182 1.00 52.34 O ATOM 0 H TYR A 15 10.632 7.650 -0.857 1.00 70.41 H new ATOM 0 HA TYR A 15 8.491 5.741 -0.452 1.00 41.13 H new ATOM 0 HB2 TYR A 15 11.386 6.001 0.389 1.00 71.43 H new ATOM 0 HB3 TYR A 15 10.354 4.787 1.117 1.00 71.43 H new ATOM 0 HD1 TYR A 15 9.485 2.904 -0.239 1.00 4.45 H new ATOM 0 HD2 TYR A 15 12.083 5.814 -1.952 1.00 43.33 H new ATOM 0 HE1 TYR A 15 9.899 1.412 -2.143 1.00 34.04 H new ATOM 0 HE2 TYR A 15 12.496 4.325 -3.859 1.00 70.35 H new ATOM 0 HH TYR A 15 12.070 2.374 -4.809 1.00 52.34 H new ATOM 289 N THR A 16 7.849 6.050 1.963 1.00 5.32 N ATOM 290 CA THR A 16 7.285 6.405 3.259 1.00 44.22 C ATOM 291 C THR A 16 6.313 5.337 3.747 1.00 21.54 C ATOM 292 O THR A 16 6.091 4.331 3.072 1.00 11.21 O ATOM 293 CB THR A 16 6.553 7.760 3.202 1.00 72.14 C ATOM 294 OG1 THR A 16 6.170 8.166 4.519 1.00 10.24 O ATOM 295 CG2 THR A 16 5.321 7.671 2.314 1.00 44.34 C ATOM 0 H THR A 16 7.462 5.200 1.553 1.00 5.32 H new ATOM 0 HA THR A 16 8.120 6.480 3.956 1.00 44.22 H new ATOM 0 HB THR A 16 7.234 8.499 2.779 1.00 72.14 H new ATOM 0 HG1 THR A 16 6.907 7.995 5.141 1.00 10.24 H new ATOM 0 HG21 THR A 16 4.820 8.639 2.289 1.00 44.34 H new ATOM 0 HG22 THR A 16 5.620 7.391 1.304 1.00 44.34 H new ATOM 0 HG23 THR A 16 4.639 6.920 2.712 1.00 44.34 H new ATOM 303 N LEU A 17 5.738 5.561 4.923 1.00 33.14 N ATOM 304 CA LEU A 17 4.788 4.616 5.502 1.00 23.23 C ATOM 305 C LEU A 17 3.519 5.329 5.957 1.00 1.04 C ATOM 306 O LEU A 17 2.619 4.714 6.528 1.00 54.54 O ATOM 307 CB LEU A 17 5.426 3.882 6.683 1.00 21.53 C ATOM 308 CG LEU A 17 6.500 2.851 6.333 1.00 44.34 C ATOM 309 CD1 LEU A 17 7.628 2.889 7.351 1.00 21.31 C ATOM 310 CD2 LEU A 17 5.896 1.457 6.253 1.00 44.22 C ATOM 0 H LEU A 17 5.912 6.388 5.494 1.00 33.14 H new ATOM 0 HA LEU A 17 4.519 3.891 4.733 1.00 23.23 H new ATOM 0 HB2 LEU A 17 5.866 4.623 7.350 1.00 21.53 H new ATOM 0 HB3 LEU A 17 4.637 3.379 7.241 1.00 21.53 H new ATOM 0 HG LEU A 17 6.913 3.102 5.356 1.00 44.34 H new ATOM 0 HD11 LEU A 17 8.383 2.149 7.086 1.00 21.31 H new ATOM 0 HD12 LEU A 17 8.079 3.881 7.357 1.00 21.31 H new ATOM 0 HD13 LEU A 17 7.232 2.664 8.341 1.00 21.31 H new ATOM 0 HD21 LEU A 17 6.675 0.737 6.003 1.00 44.22 H new ATOM 0 HD22 LEU A 17 5.455 1.196 7.215 1.00 44.22 H new ATOM 0 HD23 LEU A 17 5.124 1.438 5.483 1.00 44.22 H new ATOM 322 N LYS A 18 3.454 6.632 5.701 1.00 60.33 N ATOM 323 CA LYS A 18 2.295 7.429 6.081 1.00 51.33 C ATOM 324 C LYS A 18 1.172 7.277 5.059 1.00 12.35 C ATOM 325 O LYS A 18 0.104 7.871 5.205 1.00 3.02 O ATOM 326 CB LYS A 18 2.685 8.903 6.209 1.00 44.31 C ATOM 327 CG LYS A 18 3.530 9.205 7.435 1.00 61.22 C ATOM 328 CD LYS A 18 2.666 9.444 8.662 1.00 25.51 C ATOM 329 CE LYS A 18 2.664 8.236 9.586 1.00 41.13 C ATOM 330 NZ LYS A 18 3.556 8.435 10.762 1.00 32.40 N ATOM 0 H LYS A 18 4.191 7.158 5.232 1.00 60.33 H new ATOM 0 HA LYS A 18 1.937 7.068 7.045 1.00 51.33 H new ATOM 0 HB2 LYS A 18 3.234 9.204 5.317 1.00 44.31 H new ATOM 0 HB3 LYS A 18 1.779 9.508 6.245 1.00 44.31 H new ATOM 0 HG2 LYS A 18 4.209 8.374 7.624 1.00 61.22 H new ATOM 0 HG3 LYS A 18 4.146 10.084 7.246 1.00 61.22 H new ATOM 0 HD2 LYS A 18 3.033 10.316 9.203 1.00 25.51 H new ATOM 0 HD3 LYS A 18 1.645 9.668 8.352 1.00 25.51 H new ATOM 0 HE2 LYS A 18 1.648 8.043 9.930 1.00 41.13 H new ATOM 0 HE3 LYS A 18 2.985 7.354 9.032 1.00 41.13 H new ATOM 0 HZ1 LYS A 18 3.527 7.590 11.367 1.00 32.40 H new ATOM 0 HZ2 LYS A 18 4.531 8.593 10.436 1.00 32.40 H new ATOM 0 HZ3 LYS A 18 3.234 9.261 11.306 1.00 32.40 H new ATOM 344 N GLU A 19 1.421 6.476 4.028 1.00 51.11 N ATOM 345 CA GLU A 19 0.428 6.246 2.984 1.00 23.11 C ATOM 346 C GLU A 19 0.107 7.542 2.244 1.00 33.31 C ATOM 347 O GLU A 19 -0.842 7.602 1.463 1.00 63.15 O ATOM 348 CB GLU A 19 -0.850 5.659 3.585 1.00 2.22 C ATOM 349 CG GLU A 19 -0.617 4.398 4.399 1.00 33.44 C ATOM 350 CD GLU A 19 -1.663 3.331 4.136 1.00 63.42 C ATOM 351 OE1 GLU A 19 -2.798 3.694 3.763 1.00 45.22 O ATOM 352 OE2 GLU A 19 -1.347 2.135 4.304 1.00 14.33 O ATOM 0 H GLU A 19 2.300 5.976 3.893 1.00 51.11 H new ATOM 0 HA GLU A 19 0.845 5.535 2.271 1.00 23.11 H new ATOM 0 HB2 GLU A 19 -1.321 6.409 4.220 1.00 2.22 H new ATOM 0 HB3 GLU A 19 -1.551 5.437 2.780 1.00 2.22 H new ATOM 0 HG2 GLU A 19 0.370 3.998 4.168 1.00 33.44 H new ATOM 0 HG3 GLU A 19 -0.619 4.649 5.460 1.00 33.44 H new ATOM 359 N ILE A 20 0.905 8.573 2.496 1.00 0.35 N ATOM 360 CA ILE A 20 0.706 9.866 1.854 1.00 44.13 C ATOM 361 C ILE A 20 2.040 10.541 1.551 1.00 60.32 C ATOM 362 O ILE A 20 3.000 10.412 2.312 1.00 14.43 O ATOM 363 CB ILE A 20 -0.142 10.806 2.731 1.00 73.14 C ATOM 364 CG1 ILE A 20 -1.487 10.155 3.061 1.00 74.02 C ATOM 365 CG2 ILE A 20 -0.352 12.140 2.029 1.00 31.12 C ATOM 366 CD1 ILE A 20 -2.399 10.010 1.862 1.00 32.32 C ATOM 0 H ILE A 20 1.695 8.538 3.140 1.00 0.35 H new ATOM 0 HA ILE A 20 0.176 9.676 0.921 1.00 44.13 H new ATOM 0 HB ILE A 20 0.392 10.988 3.664 1.00 73.14 H new ATOM 0 HG12 ILE A 20 -1.309 9.170 3.493 1.00 74.02 H new ATOM 0 HG13 ILE A 20 -1.992 10.750 3.822 1.00 74.02 H new ATOM 0 HG21 ILE A 20 -0.953 12.793 2.661 1.00 31.12 H new ATOM 0 HG22 ILE A 20 0.614 12.607 1.839 1.00 31.12 H new ATOM 0 HG23 ILE A 20 -0.868 11.976 1.083 1.00 31.12 H new ATOM 0 HD11 ILE A 20 -3.334 9.541 2.170 1.00 32.32 H new ATOM 0 HD12 ILE A 20 -2.608 10.994 1.443 1.00 32.32 H new ATOM 0 HD13 ILE A 20 -1.913 9.390 1.108 1.00 32.32 H new ATOM 378 N CYS A 21 2.094 11.260 0.435 1.00 34.04 N ATOM 379 CA CYS A 21 3.310 11.955 0.031 1.00 71.13 C ATOM 380 C CYS A 21 3.350 13.363 0.615 1.00 22.30 C ATOM 381 O CYS A 21 2.572 14.240 0.240 1.00 64.32 O ATOM 382 CB CYS A 21 3.403 12.020 -1.495 1.00 15.41 C ATOM 383 SG CYS A 21 4.871 12.877 -2.109 1.00 74.25 S ATOM 0 H CYS A 21 1.309 11.377 -0.206 1.00 34.04 H new ATOM 0 HA CYS A 21 4.163 11.397 0.416 1.00 71.13 H new ATOM 0 HB2 CYS A 21 3.395 11.005 -1.892 1.00 15.41 H new ATOM 0 HB3 CYS A 21 2.515 12.520 -1.881 1.00 15.41 H new ATOM 0 HG CYS A 21 5.134 12.476 -3.317 1.00 74.25 H new ATOM 388 N PRO A 22 4.278 13.587 1.558 1.00 60.44 N ATOM 389 CA PRO A 22 4.443 14.886 2.215 1.00 50.32 C ATOM 390 C PRO A 22 5.003 15.947 1.272 1.00 74.40 C ATOM 391 O PRO A 22 5.087 17.123 1.624 1.00 43.51 O ATOM 392 CB PRO A 22 5.437 14.592 3.341 1.00 51.55 C ATOM 393 CG PRO A 22 6.204 13.406 2.868 1.00 35.40 C ATOM 394 CD PRO A 22 5.240 12.588 2.053 1.00 61.54 C ATOM 0 HA PRO A 22 3.492 15.289 2.563 1.00 50.32 H new ATOM 0 HB2 PRO A 22 6.094 15.443 3.521 1.00 51.55 H new ATOM 0 HB3 PRO A 22 4.922 14.383 4.279 1.00 51.55 H new ATOM 0 HG2 PRO A 22 7.062 13.710 2.268 1.00 35.40 H new ATOM 0 HG3 PRO A 22 6.591 12.830 3.709 1.00 35.40 H new ATOM 0 HD2 PRO A 22 5.742 12.074 1.234 1.00 61.54 H new ATOM 0 HD3 PRO A 22 4.751 11.824 2.657 1.00 61.54 H new ATOM 402 N LYS A 23 5.386 15.522 0.073 1.00 33.10 N ATOM 403 CA LYS A 23 5.938 16.434 -0.922 1.00 31.20 C ATOM 404 C LYS A 23 4.825 17.151 -1.679 1.00 12.00 C ATOM 405 O LYS A 23 4.721 18.377 -1.634 1.00 55.32 O ATOM 406 CB LYS A 23 6.829 15.671 -1.906 1.00 13.54 C ATOM 407 CG LYS A 23 8.211 16.277 -2.071 1.00 24.03 C ATOM 408 CD LYS A 23 9.080 16.025 -0.850 1.00 0.54 C ATOM 409 CE LYS A 23 10.396 15.364 -1.228 1.00 41.42 C ATOM 410 NZ LYS A 23 10.183 14.072 -1.937 1.00 41.15 N ATOM 0 H LYS A 23 5.324 14.551 -0.234 1.00 33.10 H new ATOM 0 HA LYS A 23 6.539 17.180 -0.401 1.00 31.20 H new ATOM 0 HB2 LYS A 23 6.932 14.640 -1.566 1.00 13.54 H new ATOM 0 HB3 LYS A 23 6.337 15.639 -2.878 1.00 13.54 H new ATOM 0 HG2 LYS A 23 8.691 15.855 -2.954 1.00 24.03 H new ATOM 0 HG3 LYS A 23 8.121 17.350 -2.239 1.00 24.03 H new ATOM 0 HD2 LYS A 23 9.279 16.969 -0.343 1.00 0.54 H new ATOM 0 HD3 LYS A 23 8.543 15.391 -0.145 1.00 0.54 H new ATOM 0 HE2 LYS A 23 10.971 16.037 -1.864 1.00 41.42 H new ATOM 0 HE3 LYS A 23 10.988 15.192 -0.329 1.00 41.42 H new ATOM 0 HZ1 LYS A 23 10.711 13.319 -1.452 1.00 41.15 H new ATOM 0 HZ2 LYS A 23 9.169 13.839 -1.937 1.00 41.15 H new ATOM 0 HZ3 LYS A 23 10.520 14.154 -2.918 1.00 41.15 H new ATOM 424 N CYS A 24 3.995 16.379 -2.372 1.00 52.41 N ATOM 425 CA CYS A 24 2.888 16.941 -3.139 1.00 3.30 C ATOM 426 C CYS A 24 1.574 16.804 -2.378 1.00 20.12 C ATOM 427 O CYS A 24 0.713 17.680 -2.441 1.00 13.02 O ATOM 428 CB CYS A 24 2.779 16.250 -4.499 1.00 22.02 C ATOM 429 SG CYS A 24 2.414 14.481 -4.400 1.00 63.14 S ATOM 0 H CYS A 24 4.067 15.363 -2.419 1.00 52.41 H new ATOM 0 HA CYS A 24 3.088 18.001 -3.294 1.00 3.30 H new ATOM 0 HB2 CYS A 24 1.999 16.739 -5.082 1.00 22.02 H new ATOM 0 HB3 CYS A 24 3.715 16.387 -5.041 1.00 22.02 H new ATOM 0 HG CYS A 24 3.279 13.902 -3.621 1.00 63.14 H new ATOM 434 N GLY A 25 1.426 15.696 -1.658 1.00 34.32 N ATOM 435 CA GLY A 25 0.213 15.461 -0.896 1.00 42.31 C ATOM 436 C GLY A 25 -0.672 14.402 -1.524 1.00 65.24 C ATOM 437 O GLY A 25 -1.891 14.431 -1.365 1.00 33.40 O ATOM 0 H GLY A 25 2.125 14.956 -1.589 1.00 34.32 H new ATOM 0 HA2 GLY A 25 0.477 15.155 0.116 1.00 42.31 H new ATOM 0 HA3 GLY A 25 -0.346 16.393 -0.812 1.00 42.31 H new ATOM 441 N GLU A 26 -0.055 13.468 -2.241 1.00 30.21 N ATOM 442 CA GLU A 26 -0.796 12.397 -2.897 1.00 3.34 C ATOM 443 C GLU A 26 -0.514 11.053 -2.231 1.00 10.12 C ATOM 444 O GLU A 26 0.627 10.744 -1.886 1.00 2.41 O ATOM 445 CB GLU A 26 -0.430 12.329 -4.381 1.00 74.05 C ATOM 446 CG GLU A 26 -0.985 11.105 -5.089 1.00 54.43 C ATOM 447 CD GLU A 26 -2.450 10.866 -4.780 1.00 11.24 C ATOM 448 OE1 GLU A 26 -3.215 11.851 -4.729 1.00 14.11 O ATOM 449 OE2 GLU A 26 -2.832 9.692 -4.588 1.00 11.10 O ATOM 0 H GLU A 26 0.955 13.431 -2.382 1.00 30.21 H new ATOM 0 HA GLU A 26 -1.860 12.615 -2.801 1.00 3.34 H new ATOM 0 HB2 GLU A 26 -0.800 13.225 -4.879 1.00 74.05 H new ATOM 0 HB3 GLU A 26 0.656 12.334 -4.479 1.00 74.05 H new ATOM 0 HG2 GLU A 26 -0.859 11.224 -6.165 1.00 54.43 H new ATOM 0 HG3 GLU A 26 -0.408 10.228 -4.796 1.00 54.43 H new ATOM 456 N LYS A 27 -1.563 10.257 -2.052 1.00 54.15 N ATOM 457 CA LYS A 27 -1.432 8.946 -1.429 1.00 24.32 C ATOM 458 C LYS A 27 -0.308 8.144 -2.079 1.00 20.05 C ATOM 459 O LYS A 27 -0.086 8.233 -3.287 1.00 64.14 O ATOM 460 CB LYS A 27 -2.749 8.174 -1.532 1.00 62.31 C ATOM 461 CG LYS A 27 -2.628 6.709 -1.148 1.00 40.25 C ATOM 462 CD LYS A 27 -3.934 6.170 -0.588 1.00 24.14 C ATOM 463 CE LYS A 27 -4.999 6.060 -1.666 1.00 54.12 C ATOM 464 NZ LYS A 27 -4.660 5.021 -2.678 1.00 10.21 N ATOM 0 H LYS A 27 -2.514 10.498 -2.330 1.00 54.15 H new ATOM 0 HA LYS A 27 -1.187 9.095 -0.377 1.00 24.32 H new ATOM 0 HB2 LYS A 27 -3.490 8.649 -0.889 1.00 62.31 H new ATOM 0 HB3 LYS A 27 -3.122 8.243 -2.554 1.00 62.31 H new ATOM 0 HG2 LYS A 27 -2.337 6.126 -2.022 1.00 40.25 H new ATOM 0 HG3 LYS A 27 -1.837 6.590 -0.408 1.00 40.25 H new ATOM 0 HD2 LYS A 27 -3.763 5.190 -0.143 1.00 24.14 H new ATOM 0 HD3 LYS A 27 -4.287 6.825 0.208 1.00 24.14 H new ATOM 0 HE2 LYS A 27 -5.958 5.820 -1.206 1.00 54.12 H new ATOM 0 HE3 LYS A 27 -5.116 7.024 -2.161 1.00 54.12 H new ATOM 0 HZ1 LYS A 27 -5.505 4.796 -3.241 1.00 10.21 H new ATOM 0 HZ2 LYS A 27 -3.911 5.378 -3.305 1.00 10.21 H new ATOM 0 HZ3 LYS A 27 -4.327 4.162 -2.195 1.00 10.21 H new ATOM 478 N THR A 28 0.397 7.358 -1.270 1.00 62.14 N ATOM 479 CA THR A 28 1.496 6.541 -1.768 1.00 5.25 C ATOM 480 C THR A 28 1.021 5.138 -2.125 1.00 11.25 C ATOM 481 O THR A 28 -0.028 4.689 -1.658 1.00 24.52 O ATOM 482 CB THR A 28 2.632 6.437 -0.733 1.00 3.54 C ATOM 483 OG1 THR A 28 2.088 6.427 0.592 1.00 2.12 O ATOM 484 CG2 THR A 28 3.604 7.598 -0.878 1.00 5.33 C ATOM 0 H THR A 28 0.226 7.271 -0.268 1.00 62.14 H new ATOM 0 HA THR A 28 1.874 7.033 -2.664 1.00 5.25 H new ATOM 0 HB THR A 28 3.172 5.507 -0.911 1.00 3.54 H new ATOM 0 HG1 THR A 28 2.785 6.678 1.234 1.00 2.12 H new ATOM 0 HG21 THR A 28 4.397 7.503 -0.137 1.00 5.33 H new ATOM 0 HG22 THR A 28 4.038 7.586 -1.878 1.00 5.33 H new ATOM 0 HG23 THR A 28 3.074 8.538 -0.724 1.00 5.33 H new ATOM 492 N VAL A 29 1.796 4.448 -2.954 1.00 13.13 N ATOM 493 CA VAL A 29 1.454 3.093 -3.372 1.00 20.41 C ATOM 494 C VAL A 29 2.677 2.184 -3.345 1.00 64.41 C ATOM 495 O VAL A 29 3.811 2.649 -3.470 1.00 21.31 O ATOM 496 CB VAL A 29 0.849 3.079 -4.789 1.00 30.25 C ATOM 497 CG1 VAL A 29 -0.339 4.026 -4.871 1.00 65.54 C ATOM 498 CG2 VAL A 29 1.905 3.442 -5.822 1.00 13.53 C ATOM 0 H VAL A 29 2.666 4.804 -3.350 1.00 13.13 H new ATOM 0 HA VAL A 29 0.713 2.721 -2.664 1.00 20.41 H new ATOM 0 HB VAL A 29 0.495 2.071 -5.005 1.00 30.25 H new ATOM 0 HG11 VAL A 29 -0.754 4.003 -5.879 1.00 65.54 H new ATOM 0 HG12 VAL A 29 -1.102 3.715 -4.158 1.00 65.54 H new ATOM 0 HG13 VAL A 29 -0.014 5.039 -4.635 1.00 65.54 H new ATOM 0 HG21 VAL A 29 1.461 3.427 -6.817 1.00 13.53 H new ATOM 0 HG22 VAL A 29 2.292 4.439 -5.612 1.00 13.53 H new ATOM 0 HG23 VAL A 29 2.720 2.720 -5.778 1.00 13.53 H new ATOM 508 N ILE A 30 2.441 0.887 -3.181 1.00 14.11 N ATOM 509 CA ILE A 30 3.524 -0.088 -3.139 1.00 51.31 C ATOM 510 C ILE A 30 4.263 -0.146 -4.472 1.00 0.25 C ATOM 511 O ILE A 30 3.722 -0.572 -5.492 1.00 13.11 O ATOM 512 CB ILE A 30 3.002 -1.494 -2.793 1.00 21.42 C ATOM 513 CG1 ILE A 30 2.089 -1.436 -1.567 1.00 12.14 C ATOM 514 CG2 ILE A 30 4.164 -2.445 -2.549 1.00 1.15 C ATOM 515 CD1 ILE A 30 2.752 -0.835 -0.347 1.00 41.11 C ATOM 0 H ILE A 30 1.509 0.487 -3.075 1.00 14.11 H new ATOM 0 HA ILE A 30 4.212 0.237 -2.359 1.00 51.31 H new ATOM 0 HB ILE A 30 2.422 -1.868 -3.637 1.00 21.42 H new ATOM 0 HG12 ILE A 30 1.201 -0.853 -1.812 1.00 12.14 H new ATOM 0 HG13 ILE A 30 1.752 -2.444 -1.327 1.00 12.14 H new ATOM 0 HG21 ILE A 30 3.779 -3.435 -2.305 1.00 1.15 H new ATOM 0 HG22 ILE A 30 4.779 -2.506 -3.447 1.00 1.15 H new ATOM 0 HG23 ILE A 30 4.768 -2.076 -1.720 1.00 1.15 H new ATOM 0 HD11 ILE A 30 2.046 -0.826 0.483 1.00 41.11 H new ATOM 0 HD12 ILE A 30 3.624 -1.431 -0.076 1.00 41.11 H new ATOM 0 HD13 ILE A 30 3.065 0.185 -0.568 1.00 41.11 H new ATOM 527 N PRO A 31 5.531 0.292 -4.464 1.00 73.24 N ATOM 528 CA PRO A 31 6.373 0.298 -5.664 1.00 74.44 C ATOM 529 C PRO A 31 6.758 -1.109 -6.109 1.00 71.21 C ATOM 530 O PRO A 31 6.649 -1.451 -7.287 1.00 31.50 O ATOM 531 CB PRO A 31 7.615 1.076 -5.223 1.00 1.40 C ATOM 532 CG PRO A 31 7.669 0.896 -3.745 1.00 40.42 C ATOM 533 CD PRO A 31 6.240 0.814 -3.285 1.00 13.23 C ATOM 0 HA PRO A 31 5.859 0.737 -6.519 1.00 74.44 H new ATOM 0 HB2 PRO A 31 8.515 0.690 -5.702 1.00 1.40 H new ATOM 0 HB3 PRO A 31 7.538 2.130 -5.491 1.00 1.40 H new ATOM 0 HG2 PRO A 31 8.216 -0.009 -3.482 1.00 40.42 H new ATOM 0 HG3 PRO A 31 8.185 1.730 -3.269 1.00 40.42 H new ATOM 0 HD2 PRO A 31 6.132 0.152 -2.426 1.00 13.23 H new ATOM 0 HD3 PRO A 31 5.858 1.790 -2.986 1.00 13.23 H new ATOM 714 N TRP A 42 9.637 -19.340 -9.944 1.00 54.40 N ATOM 715 CA TRP A 42 8.920 -20.529 -10.388 1.00 70.32 C ATOM 716 C TRP A 42 7.472 -20.198 -10.728 1.00 52.54 C ATOM 717 O TRP A 42 6.830 -20.901 -11.508 1.00 11.32 O ATOM 718 CB TRP A 42 8.969 -21.612 -9.310 1.00 22.14 C ATOM 719 CG TRP A 42 10.225 -22.430 -9.344 1.00 43.11 C ATOM 720 CD1 TRP A 42 10.717 -23.132 -10.406 1.00 43.34 C ATOM 721 CD2 TRP A 42 11.146 -22.631 -8.267 1.00 10.54 C ATOM 722 NE1 TRP A 42 11.889 -23.757 -10.055 1.00 62.31 N ATOM 723 CE2 TRP A 42 12.174 -23.465 -8.747 1.00 41.44 C ATOM 724 CE3 TRP A 42 11.204 -22.186 -6.943 1.00 31.01 C ATOM 725 CZ2 TRP A 42 13.244 -23.862 -7.951 1.00 11.23 C ATOM 726 CZ3 TRP A 42 12.266 -22.581 -6.153 1.00 23.41 C ATOM 727 CH2 TRP A 42 13.275 -23.412 -6.659 1.00 23.21 C ATOM 0 HA TRP A 42 9.408 -20.901 -11.289 1.00 70.32 H new ATOM 0 HB2 TRP A 42 8.876 -21.143 -8.330 1.00 22.14 H new ATOM 0 HB3 TRP A 42 8.111 -22.273 -9.430 1.00 22.14 H new ATOM 0 HD1 TRP A 42 10.253 -23.188 -11.380 1.00 43.34 H new ATOM 0 HE1 TRP A 42 12.455 -24.343 -10.668 1.00 62.31 H new ATOM 0 HE3 TRP A 42 10.432 -21.544 -6.545 1.00 31.01 H new ATOM 0 HZ2 TRP A 42 14.022 -24.502 -8.339 1.00 11.23 H new ATOM 0 HZ3 TRP A 42 12.320 -22.244 -5.128 1.00 23.41 H new ATOM 0 HH2 TRP A 42 14.093 -23.703 -6.017 1.00 23.21 H new ATOM 738 N GLY A 43 6.961 -19.121 -10.138 1.00 63.20 N ATOM 739 CA GLY A 43 5.591 -18.715 -10.391 1.00 50.11 C ATOM 740 C GLY A 43 4.582 -19.678 -9.799 1.00 34.51 C ATOM 741 O GLY A 43 4.097 -19.475 -8.686 1.00 0.20 O ATOM 0 H GLY A 43 7.472 -18.522 -9.489 1.00 63.20 H new ATOM 0 HA2 GLY A 43 5.427 -17.721 -9.975 1.00 50.11 H new ATOM 0 HA3 GLY A 43 5.430 -18.641 -11.467 1.00 50.11 H new ATOM 745 N LYS A 44 4.263 -20.731 -10.545 1.00 31.13 N ATOM 746 CA LYS A 44 3.304 -21.731 -10.088 1.00 1.12 C ATOM 747 C LYS A 44 3.669 -22.238 -8.697 1.00 73.41 C ATOM 748 O LYS A 44 2.796 -22.618 -7.915 1.00 50.13 O ATOM 749 CB LYS A 44 3.250 -22.902 -11.072 1.00 10.14 C ATOM 750 CG LYS A 44 4.530 -23.718 -11.118 1.00 3.32 C ATOM 751 CD LYS A 44 4.508 -24.726 -12.255 1.00 44.11 C ATOM 752 CE LYS A 44 3.719 -25.971 -11.880 1.00 71.32 C ATOM 753 NZ LYS A 44 4.427 -26.790 -10.857 1.00 62.31 N ATOM 0 H LYS A 44 4.655 -20.914 -11.469 1.00 31.13 H new ATOM 0 HA LYS A 44 2.322 -21.261 -10.038 1.00 1.12 H new ATOM 0 HB2 LYS A 44 2.422 -23.556 -10.800 1.00 10.14 H new ATOM 0 HB3 LYS A 44 3.038 -22.518 -12.070 1.00 10.14 H new ATOM 0 HG2 LYS A 44 5.384 -23.051 -11.238 1.00 3.32 H new ATOM 0 HG3 LYS A 44 4.664 -24.240 -10.170 1.00 3.32 H new ATOM 0 HD2 LYS A 44 4.068 -24.268 -13.141 1.00 44.11 H new ATOM 0 HD3 LYS A 44 5.529 -25.005 -12.515 1.00 44.11 H new ATOM 0 HE2 LYS A 44 2.741 -25.679 -11.498 1.00 71.32 H new ATOM 0 HE3 LYS A 44 3.546 -26.574 -12.772 1.00 71.32 H new ATOM 0 HZ1 LYS A 44 4.032 -27.752 -10.848 1.00 62.31 H new ATOM 0 HZ2 LYS A 44 5.440 -26.834 -11.088 1.00 62.31 H new ATOM 0 HZ3 LYS A 44 4.304 -26.357 -9.920 1.00 62.31 H new ATOM 767 N TYR A 45 4.962 -22.241 -8.393 1.00 31.22 N ATOM 768 CA TYR A 45 5.442 -22.704 -7.096 1.00 44.31 C ATOM 769 C TYR A 45 4.748 -21.957 -5.962 1.00 4.03 C ATOM 770 O TYR A 45 4.609 -22.478 -4.854 1.00 43.52 O ATOM 771 CB TYR A 45 6.957 -22.518 -6.993 1.00 50.13 C ATOM 772 CG TYR A 45 7.518 -22.862 -5.632 1.00 34.41 C ATOM 773 CD1 TYR A 45 7.643 -24.186 -5.226 1.00 42.03 C ATOM 774 CD2 TYR A 45 7.923 -21.867 -4.752 1.00 52.44 C ATOM 775 CE1 TYR A 45 8.155 -24.506 -3.984 1.00 20.45 C ATOM 776 CE2 TYR A 45 8.437 -22.178 -3.509 1.00 12.13 C ATOM 777 CZ TYR A 45 8.551 -23.499 -3.128 1.00 72.24 C ATOM 778 OH TYR A 45 9.061 -23.814 -1.890 1.00 3.01 O ATOM 0 H TYR A 45 5.697 -21.928 -9.027 1.00 31.22 H new ATOM 0 HA TYR A 45 5.207 -23.765 -7.007 1.00 44.31 H new ATOM 0 HB2 TYR A 45 7.443 -23.140 -7.745 1.00 50.13 H new ATOM 0 HB3 TYR A 45 7.204 -21.483 -7.228 1.00 50.13 H new ATOM 0 HD1 TYR A 45 7.335 -24.977 -5.893 1.00 42.03 H new ATOM 0 HD2 TYR A 45 7.834 -20.831 -5.045 1.00 52.44 H new ATOM 0 HE1 TYR A 45 8.245 -25.540 -3.684 1.00 20.45 H new ATOM 0 HE2 TYR A 45 8.748 -21.391 -2.838 1.00 12.13 H new ATOM 0 HH TYR A 45 9.292 -22.990 -1.412 1.00 3.01 H new ATOM 788 N ARG A 46 4.314 -20.733 -6.245 1.00 31.31 N ATOM 789 CA ARG A 46 3.636 -19.912 -5.249 1.00 34.22 C ATOM 790 C ARG A 46 2.479 -20.677 -4.612 1.00 31.52 C ATOM 791 O ARG A 46 2.171 -20.489 -3.435 1.00 63.32 O ATOM 792 CB ARG A 46 3.117 -18.623 -5.888 1.00 4.43 C ATOM 793 CG ARG A 46 1.953 -18.840 -6.841 1.00 43.41 C ATOM 794 CD ARG A 46 0.620 -18.559 -6.166 1.00 43.22 C ATOM 795 NE ARG A 46 -0.419 -18.210 -7.131 1.00 3.33 N ATOM 796 CZ ARG A 46 -1.642 -17.823 -6.785 1.00 62.02 C ATOM 797 NH1 ARG A 46 -1.977 -17.736 -5.506 1.00 10.14 N ATOM 798 NH2 ARG A 46 -2.533 -17.521 -7.721 1.00 41.11 N ATOM 0 H ARG A 46 4.420 -20.288 -7.157 1.00 31.31 H new ATOM 0 HA ARG A 46 4.356 -19.660 -4.471 1.00 34.22 H new ATOM 0 HB2 ARG A 46 2.807 -17.936 -5.100 1.00 4.43 H new ATOM 0 HB3 ARG A 46 3.932 -18.142 -6.428 1.00 4.43 H new ATOM 0 HG2 ARG A 46 2.066 -18.191 -7.709 1.00 43.41 H new ATOM 0 HG3 ARG A 46 1.967 -19.867 -7.207 1.00 43.41 H new ATOM 0 HD2 ARG A 46 0.308 -19.436 -5.599 1.00 43.22 H new ATOM 0 HD3 ARG A 46 0.740 -17.744 -5.452 1.00 43.22 H new ATOM 0 HE ARG A 46 -0.194 -18.266 -8.124 1.00 3.33 H new ATOM 0 HH11 ARG A 46 -1.295 -17.966 -4.783 1.00 10.14 H new ATOM 0 HH12 ARG A 46 -2.917 -17.439 -5.244 1.00 10.14 H new ATOM 0 HH21 ARG A 46 -2.279 -17.586 -8.707 1.00 41.11 H new ATOM 0 HH22 ARG A 46 -3.472 -17.224 -7.455 1.00 41.11 H new ATOM 812 N ARG A 47 1.843 -21.541 -5.398 1.00 14.45 N ATOM 813 CA ARG A 47 0.719 -22.333 -4.910 1.00 24.21 C ATOM 814 C ARG A 47 1.126 -23.161 -3.695 1.00 72.13 C ATOM 815 O ARG A 47 0.323 -23.389 -2.791 1.00 34.31 O ATOM 816 CB ARG A 47 0.198 -23.251 -6.016 1.00 72.14 C ATOM 817 CG ARG A 47 -0.906 -22.629 -6.855 1.00 75.20 C ATOM 818 CD ARG A 47 -2.254 -22.720 -6.157 1.00 54.04 C ATOM 819 NE ARG A 47 -3.362 -22.450 -7.070 1.00 22.20 N ATOM 820 CZ ARG A 47 -4.637 -22.653 -6.757 1.00 41.02 C ATOM 821 NH1 ARG A 47 -4.963 -23.124 -5.562 1.00 3.22 N ATOM 822 NH2 ARG A 47 -5.589 -22.383 -7.641 1.00 72.54 N ATOM 0 H ARG A 47 2.086 -21.710 -6.374 1.00 14.45 H new ATOM 0 HA ARG A 47 -0.075 -21.648 -4.612 1.00 24.21 H new ATOM 0 HB2 ARG A 47 1.027 -23.526 -6.668 1.00 72.14 H new ATOM 0 HB3 ARG A 47 -0.174 -24.172 -5.567 1.00 72.14 H new ATOM 0 HG2 ARG A 47 -0.668 -21.584 -7.055 1.00 75.20 H new ATOM 0 HG3 ARG A 47 -0.960 -23.134 -7.820 1.00 75.20 H new ATOM 0 HD2 ARG A 47 -2.373 -23.714 -5.726 1.00 54.04 H new ATOM 0 HD3 ARG A 47 -2.283 -22.009 -5.331 1.00 54.04 H new ATOM 0 HE ARG A 47 -3.145 -22.086 -7.998 1.00 22.20 H new ATOM 0 HH11 ARG A 47 -4.234 -23.332 -4.879 1.00 3.22 H new ATOM 0 HH12 ARG A 47 -5.943 -23.279 -5.325 1.00 3.22 H new ATOM 0 HH21 ARG A 47 -5.342 -22.019 -8.561 1.00 72.54 H new ATOM 0 HH22 ARG A 47 -6.568 -22.539 -7.400 1.00 72.54 H new ATOM 836 N MET A 48 2.376 -23.610 -3.682 1.00 24.31 N ATOM 837 CA MET A 48 2.889 -24.413 -2.578 1.00 33.14 C ATOM 838 C MET A 48 3.726 -23.561 -1.628 1.00 55.44 C ATOM 839 O MET A 48 4.590 -24.073 -0.916 1.00 73.24 O ATOM 840 CB MET A 48 3.728 -25.576 -3.111 1.00 13.44 C ATOM 841 CG MET A 48 2.897 -26.760 -3.578 1.00 34.11 C ATOM 842 SD MET A 48 2.335 -26.584 -5.283 1.00 31.42 S ATOM 843 CE MET A 48 0.949 -27.719 -5.300 1.00 72.11 C ATOM 0 H MET A 48 3.053 -23.432 -4.424 1.00 24.31 H new ATOM 0 HA MET A 48 2.038 -24.811 -2.026 1.00 33.14 H new ATOM 0 HB2 MET A 48 4.340 -25.222 -3.941 1.00 13.44 H new ATOM 0 HB3 MET A 48 4.412 -25.908 -2.330 1.00 13.44 H new ATOM 0 HG2 MET A 48 3.487 -27.672 -3.486 1.00 34.11 H new ATOM 0 HG3 MET A 48 2.032 -26.873 -2.924 1.00 34.11 H new ATOM 0 HE1 MET A 48 0.494 -27.723 -6.290 1.00 72.11 H new ATOM 0 HE2 MET A 48 1.298 -28.723 -5.057 1.00 72.11 H new ATOM 0 HE3 MET A 48 0.211 -27.403 -4.563 1.00 72.11 H new ATOM 853 N LEU A 49 3.462 -22.259 -1.622 1.00 71.32 N ATOM 854 CA LEU A 49 4.191 -21.336 -0.759 1.00 65.44 C ATOM 855 C LEU A 49 3.339 -20.917 0.433 1.00 10.51 C ATOM 856 O LEU A 49 3.860 -20.594 1.501 1.00 72.43 O ATOM 857 CB LEU A 49 4.623 -20.100 -1.552 1.00 40.40 C ATOM 858 CG LEU A 49 5.852 -19.359 -1.023 1.00 21.20 C ATOM 859 CD1 LEU A 49 6.566 -18.635 -2.153 1.00 44.54 C ATOM 860 CD2 LEU A 49 5.454 -18.380 0.073 1.00 31.31 C ATOM 0 H LEU A 49 2.749 -21.819 -2.204 1.00 71.32 H new ATOM 0 HA LEU A 49 5.077 -21.849 -0.385 1.00 65.44 H new ATOM 0 HB2 LEU A 49 4.821 -20.403 -2.580 1.00 40.40 H new ATOM 0 HB3 LEU A 49 3.787 -19.401 -1.581 1.00 40.40 H new ATOM 0 HG LEU A 49 6.538 -20.091 -0.597 1.00 21.20 H new ATOM 0 HD11 LEU A 49 7.438 -18.114 -1.758 1.00 44.54 H new ATOM 0 HD12 LEU A 49 6.885 -19.358 -2.904 1.00 44.54 H new ATOM 0 HD13 LEU A 49 5.888 -17.914 -2.609 1.00 44.54 H new ATOM 0 HD21 LEU A 49 6.341 -17.862 0.438 1.00 31.31 H new ATOM 0 HD22 LEU A 49 4.748 -17.653 -0.328 1.00 31.31 H new ATOM 0 HD23 LEU A 49 4.988 -18.924 0.895 1.00 31.31 H new