USER MOD reduce.3.24.130724 H: found=0, std=0, add=398, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 399 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 44 THR OG1 : rot -170:sc= -0.471 USER MOD Set 1.2: A 47 GLN : amide:sc= 0.0045 K(o=-0.47,f=-1.9) USER MOD Set 2.1: A 25 HIS : no HD1:sc= -0.0307 X(o=0.43,f=0.56) USER MOD Set 2.2: A 26 GLN : amide:sc= 0.463 X(o=0.43,f=0.56) USER MOD Single : A 12 SER OG : rot 33:sc= 0.0121 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.597 X(o=-0.6,f=-0.63) USER MOD Single : A 22 LYS NZ :NH3+ 179:sc= 0.797 (180deg=0.797) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 172:sc=-0.00465 (180deg=-0.102) USER MOD Single : A 28 TYR OH : rot 180:sc= -0.124 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.0322 X(o=-0.032,f=-0.041) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= 0.463 K(o=0.46,f=-0.057) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -136:sc= -1.09 (180deg=-3.36!) USER MOD Single : A 53 GLN :FLIP amide:sc= 0 F(o=-0.51,f=0) USER MOD Single : A 54 ASN :FLIP amide:sc= -0.0331 F(o=-1.9!,f=-0.033) USER MOD ----------------------------------------------------------------- ATOM 181 N SER A 12 8.262 0.356 -8.076 1.00 21.52 N ATOM 182 CA SER A 12 8.712 1.521 -8.895 1.00 22.15 C ATOM 183 C SER A 12 8.310 2.849 -8.219 1.00 54.30 C ATOM 184 O SER A 12 7.469 2.855 -7.326 1.00 13.44 O ATOM 185 CB SER A 12 8.127 1.444 -10.323 1.00 35.44 C ATOM 186 OG SER A 12 8.577 0.294 -11.021 1.00 54.34 O ATOM 0 HA SER A 12 9.799 1.486 -8.967 1.00 22.15 H new ATOM 0 HB2 SER A 12 7.038 1.432 -10.269 1.00 35.44 H new ATOM 0 HB3 SER A 12 8.408 2.338 -10.879 1.00 35.44 H new ATOM 0 HG SER A 12 8.708 -0.443 -10.388 1.00 54.34 H new ATOM 192 N HIS A 13 8.904 3.975 -8.675 1.00 72.53 N ATOM 193 CA HIS A 13 8.720 5.310 -8.042 1.00 25.24 C ATOM 194 C HIS A 13 7.240 5.779 -8.094 1.00 32.12 C ATOM 195 O HIS A 13 6.676 6.152 -7.067 1.00 60.33 O ATOM 196 CB HIS A 13 9.647 6.364 -8.711 1.00 62.12 C ATOM 197 CG HIS A 13 9.597 7.724 -8.056 1.00 3.21 C ATOM 198 ND1 HIS A 13 10.264 8.016 -6.889 1.00 54.43 N ATOM 199 CD2 HIS A 13 8.933 8.862 -8.393 1.00 21.44 C ATOM 200 CE1 HIS A 13 10.012 9.257 -6.535 1.00 61.22 C ATOM 201 NE2 HIS A 13 9.208 9.795 -7.428 1.00 14.33 N ATOM 0 H HIS A 13 9.521 3.989 -9.487 1.00 72.53 H new ATOM 0 HA HIS A 13 8.995 5.212 -6.992 1.00 25.24 H new ATOM 0 HB2 HIS A 13 10.673 5.998 -8.688 1.00 62.12 H new ATOM 0 HB3 HIS A 13 9.368 6.466 -9.760 1.00 62.12 H new ATOM 0 HD2 HIS A 13 8.305 9.004 -9.260 1.00 21.44 H new ATOM 0 HE1 HIS A 13 10.400 9.753 -5.657 1.00 61.22 H new ATOM 0 HE2 HIS A 13 8.849 10.749 -7.405 1.00 14.33 H new ATOM 210 N THR A 14 6.626 5.735 -9.295 1.00 54.43 N ATOM 211 CA THR A 14 5.224 6.182 -9.508 1.00 2.22 C ATOM 212 C THR A 14 4.225 5.230 -8.812 1.00 4.14 C ATOM 213 O THR A 14 3.184 5.667 -8.316 1.00 64.32 O ATOM 214 CB THR A 14 4.883 6.291 -11.036 1.00 31.14 C ATOM 215 OG1 THR A 14 5.874 7.102 -11.688 1.00 60.51 O ATOM 216 CG2 THR A 14 3.491 6.906 -11.287 1.00 75.12 C ATOM 0 H THR A 14 7.080 5.392 -10.142 1.00 54.43 H new ATOM 0 HA THR A 14 5.131 7.173 -9.063 1.00 2.22 H new ATOM 0 HB THR A 14 4.878 5.279 -11.441 1.00 31.14 H new ATOM 0 HG1 THR A 14 5.664 7.170 -12.643 1.00 60.51 H new ATOM 0 HG21 THR A 14 3.305 6.959 -12.360 1.00 75.12 H new ATOM 0 HG22 THR A 14 2.729 6.285 -10.816 1.00 75.12 H new ATOM 0 HG23 THR A 14 3.455 7.909 -10.863 1.00 75.12 H new ATOM 224 N GLN A 15 4.584 3.934 -8.754 1.00 2.53 N ATOM 225 CA GLN A 15 3.822 2.906 -8.012 1.00 54.11 C ATOM 226 C GLN A 15 3.796 3.215 -6.494 1.00 25.14 C ATOM 227 O GLN A 15 2.751 3.094 -5.850 1.00 51.13 O ATOM 228 CB GLN A 15 4.432 1.507 -8.283 1.00 45.44 C ATOM 229 CG GLN A 15 3.837 0.364 -7.435 1.00 71.42 C ATOM 230 CD GLN A 15 4.296 -1.013 -7.895 1.00 52.23 C ATOM 231 OE1 GLN A 15 5.317 -1.519 -7.456 1.00 0.11 O ATOM 232 NE2 GLN A 15 3.552 -1.624 -8.788 1.00 70.30 N ATOM 0 H GLN A 15 5.413 3.567 -9.221 1.00 2.53 H new ATOM 0 HA GLN A 15 2.790 2.915 -8.363 1.00 54.11 H new ATOM 0 HB2 GLN A 15 4.297 1.266 -9.337 1.00 45.44 H new ATOM 0 HB3 GLN A 15 5.506 1.553 -8.102 1.00 45.44 H new ATOM 0 HG2 GLN A 15 4.120 0.506 -6.392 1.00 71.42 H new ATOM 0 HG3 GLN A 15 2.749 0.413 -7.480 1.00 71.42 H new ATOM 0 HE21 GLN A 15 2.704 -1.177 -9.137 1.00 70.30 H new ATOM 0 HE22 GLN A 15 3.822 -2.545 -9.133 1.00 70.30 H new ATOM 241 N VAL A 16 4.962 3.623 -5.942 1.00 63.21 N ATOM 242 CA VAL A 16 5.086 4.079 -4.536 1.00 22.02 C ATOM 243 C VAL A 16 4.242 5.350 -4.283 1.00 72.32 C ATOM 244 O VAL A 16 3.648 5.482 -3.220 1.00 1.21 O ATOM 245 CB VAL A 16 6.604 4.295 -4.127 1.00 24.50 C ATOM 246 CG1 VAL A 16 6.771 5.044 -2.774 1.00 4.12 C ATOM 247 CG2 VAL A 16 7.342 2.929 -4.089 1.00 41.20 C ATOM 0 H VAL A 16 5.842 3.646 -6.457 1.00 63.21 H new ATOM 0 HA VAL A 16 4.689 3.290 -3.897 1.00 22.02 H new ATOM 0 HB VAL A 16 7.051 4.934 -4.888 1.00 24.50 H new ATOM 0 HG11 VAL A 16 7.832 5.160 -2.551 1.00 4.12 H new ATOM 0 HG12 VAL A 16 6.305 6.027 -2.842 1.00 4.12 H new ATOM 0 HG13 VAL A 16 6.294 4.471 -1.979 1.00 4.12 H new ATOM 0 HG21 VAL A 16 8.383 3.086 -3.808 1.00 41.20 H new ATOM 0 HG22 VAL A 16 6.863 2.277 -3.359 1.00 41.20 H new ATOM 0 HG23 VAL A 16 7.298 2.464 -5.074 1.00 41.20 H new ATOM 257 N ILE A 17 4.153 6.251 -5.287 1.00 32.41 N ATOM 258 CA ILE A 17 3.274 7.451 -5.218 1.00 40.53 C ATOM 259 C ILE A 17 1.786 7.028 -5.070 1.00 2.12 C ATOM 260 O ILE A 17 1.082 7.530 -4.195 1.00 43.54 O ATOM 261 CB ILE A 17 3.459 8.386 -6.476 1.00 35.23 C ATOM 262 CG1 ILE A 17 4.939 8.874 -6.586 1.00 50.23 C ATOM 263 CG2 ILE A 17 2.489 9.591 -6.439 1.00 44.22 C ATOM 264 CD1 ILE A 17 5.263 9.699 -7.825 1.00 71.51 C ATOM 0 H ILE A 17 4.678 6.174 -6.158 1.00 32.41 H new ATOM 0 HA ILE A 17 3.568 8.022 -4.338 1.00 40.53 H new ATOM 0 HB ILE A 17 3.219 7.798 -7.362 1.00 35.23 H new ATOM 0 HG12 ILE A 17 5.175 9.468 -5.703 1.00 50.23 H new ATOM 0 HG13 ILE A 17 5.594 8.003 -6.569 1.00 50.23 H new ATOM 0 HG21 ILE A 17 2.646 10.212 -7.321 1.00 44.22 H new ATOM 0 HG22 ILE A 17 1.461 9.230 -6.428 1.00 44.22 H new ATOM 0 HG23 ILE A 17 2.676 10.181 -5.542 1.00 44.22 H new ATOM 0 HD11 ILE A 17 6.314 9.988 -7.805 1.00 71.51 H new ATOM 0 HD12 ILE A 17 5.066 9.106 -8.718 1.00 71.51 H new ATOM 0 HD13 ILE A 17 4.641 10.594 -7.839 1.00 71.51 H new ATOM 276 N GLU A 18 1.343 6.061 -5.902 1.00 73.13 N ATOM 277 CA GLU A 18 -0.030 5.489 -5.837 1.00 62.34 C ATOM 278 C GLU A 18 -0.325 4.892 -4.433 1.00 11.54 C ATOM 279 O GLU A 18 -1.407 5.098 -3.864 1.00 22.52 O ATOM 280 CB GLU A 18 -0.186 4.383 -6.906 1.00 44.44 C ATOM 281 CG GLU A 18 0.073 4.827 -8.359 1.00 34.44 C ATOM 282 CD GLU A 18 -0.993 5.776 -8.925 1.00 71.13 C ATOM 283 OE1 GLU A 18 -2.169 5.362 -9.036 1.00 1.51 O ATOM 284 OE2 GLU A 18 -0.669 6.924 -9.281 1.00 55.12 O ATOM 0 H GLU A 18 1.920 5.652 -6.637 1.00 73.13 H new ATOM 0 HA GLU A 18 -0.740 6.294 -6.026 1.00 62.34 H new ATOM 0 HB2 GLU A 18 0.498 3.569 -6.665 1.00 44.44 H new ATOM 0 HB3 GLU A 18 -1.196 3.979 -6.842 1.00 44.44 H new ATOM 0 HG2 GLU A 18 1.045 5.318 -8.410 1.00 34.44 H new ATOM 0 HG3 GLU A 18 0.130 3.942 -8.993 1.00 34.44 H new ATOM 291 N LEU A 19 0.669 4.158 -3.896 1.00 3.42 N ATOM 292 CA LEU A 19 0.648 3.626 -2.516 1.00 22.11 C ATOM 293 C LEU A 19 0.524 4.781 -1.471 1.00 53.22 C ATOM 294 O LEU A 19 -0.208 4.654 -0.490 1.00 54.42 O ATOM 295 CB LEU A 19 1.944 2.795 -2.266 1.00 65.54 C ATOM 296 CG LEU A 19 2.083 1.440 -3.033 1.00 11.30 C ATOM 297 CD1 LEU A 19 3.538 0.930 -3.038 1.00 15.13 C ATOM 298 CD2 LEU A 19 1.138 0.369 -2.448 1.00 62.34 C ATOM 0 H LEU A 19 1.516 3.915 -4.410 1.00 3.42 H new ATOM 0 HA LEU A 19 -0.223 2.982 -2.398 1.00 22.11 H new ATOM 0 HB2 LEU A 19 2.800 3.418 -2.524 1.00 65.54 H new ATOM 0 HB3 LEU A 19 2.011 2.587 -1.198 1.00 65.54 H new ATOM 0 HG LEU A 19 1.794 1.628 -4.067 1.00 11.30 H new ATOM 0 HD11 LEU A 19 3.591 -0.014 -3.581 1.00 15.13 H new ATOM 0 HD12 LEU A 19 4.179 1.665 -3.524 1.00 15.13 H new ATOM 0 HD13 LEU A 19 3.874 0.778 -2.012 1.00 15.13 H new ATOM 0 HD21 LEU A 19 1.257 -0.562 -3.002 1.00 62.34 H new ATOM 0 HD22 LEU A 19 1.383 0.202 -1.399 1.00 62.34 H new ATOM 0 HD23 LEU A 19 0.106 0.711 -2.530 1.00 62.34 H new ATOM 310 N GLU A 20 1.229 5.915 -1.731 1.00 72.25 N ATOM 311 CA GLU A 20 1.240 7.116 -0.848 1.00 10.12 C ATOM 312 C GLU A 20 -0.111 7.879 -0.857 1.00 63.03 C ATOM 313 O GLU A 20 -0.407 8.596 0.099 1.00 64.33 O ATOM 314 CB GLU A 20 2.394 8.092 -1.235 1.00 40.24 C ATOM 315 CG GLU A 20 3.821 7.586 -0.926 1.00 42.52 C ATOM 316 CD GLU A 20 4.924 8.557 -1.392 1.00 73.21 C ATOM 317 OE1 GLU A 20 5.380 8.457 -2.556 1.00 54.20 O ATOM 318 OE2 GLU A 20 5.323 9.442 -0.597 1.00 35.52 O ATOM 0 H GLU A 20 1.809 6.023 -2.563 1.00 72.25 H new ATOM 0 HA GLU A 20 1.405 6.744 0.163 1.00 10.12 H new ATOM 0 HB2 GLU A 20 2.325 8.304 -2.302 1.00 40.24 H new ATOM 0 HB3 GLU A 20 2.240 9.036 -0.712 1.00 40.24 H new ATOM 0 HG2 GLU A 20 3.918 7.425 0.148 1.00 42.52 H new ATOM 0 HG3 GLU A 20 3.969 6.620 -1.408 1.00 42.52 H new ATOM 325 N ARG A 21 -0.899 7.768 -1.950 1.00 30.41 N ATOM 326 CA ARG A 21 -2.297 8.290 -1.980 1.00 52.15 C ATOM 327 C ARG A 21 -3.183 7.565 -0.935 1.00 10.52 C ATOM 328 O ARG A 21 -3.906 8.206 -0.161 1.00 52.41 O ATOM 329 CB ARG A 21 -2.941 8.172 -3.401 1.00 4.42 C ATOM 330 CG ARG A 21 -2.652 9.347 -4.372 1.00 13.44 C ATOM 331 CD ARG A 21 -1.169 9.490 -4.741 1.00 11.54 C ATOM 332 NE ARG A 21 -0.930 10.510 -5.773 1.00 12.15 N ATOM 333 CZ ARG A 21 -0.933 10.294 -7.075 1.00 71.14 C ATOM 334 NH1 ARG A 21 -1.189 9.127 -7.564 1.00 61.51 N ATOM 335 NH2 ARG A 21 -0.672 11.259 -7.878 1.00 14.22 N ATOM 0 H ARG A 21 -0.600 7.327 -2.820 1.00 30.41 H new ATOM 0 HA ARG A 21 -2.242 9.349 -1.726 1.00 52.15 H new ATOM 0 HB2 ARG A 21 -2.590 7.249 -3.863 1.00 4.42 H new ATOM 0 HB3 ARG A 21 -4.021 8.079 -3.284 1.00 4.42 H new ATOM 0 HG2 ARG A 21 -3.232 9.205 -5.284 1.00 13.44 H new ATOM 0 HG3 ARG A 21 -2.996 10.276 -3.917 1.00 13.44 H new ATOM 0 HD2 ARG A 21 -0.601 9.746 -3.847 1.00 11.54 H new ATOM 0 HD3 ARG A 21 -0.794 8.529 -5.094 1.00 11.54 H new ATOM 0 HE ARG A 21 -0.747 11.462 -5.457 1.00 12.15 H new ATOM 0 HH11 ARG A 21 -1.395 8.347 -6.940 1.00 61.51 H new ATOM 0 HH12 ARG A 21 -1.185 8.985 -8.574 1.00 61.51 H new ATOM 0 HH21 ARG A 21 -0.464 12.187 -7.509 1.00 14.22 H new ATOM 0 HH22 ARG A 21 -0.673 11.099 -8.885 1.00 14.22 H new ATOM 349 N LYS A 22 -3.104 6.224 -0.927 1.00 41.13 N ATOM 350 CA LYS A 22 -3.865 5.373 0.016 1.00 44.45 C ATOM 351 C LYS A 22 -3.333 5.536 1.464 1.00 72.02 C ATOM 352 O LYS A 22 -4.105 5.547 2.430 1.00 22.55 O ATOM 353 CB LYS A 22 -3.768 3.893 -0.434 1.00 54.34 C ATOM 354 CG LYS A 22 -4.772 2.941 0.247 1.00 21.12 C ATOM 355 CD LYS A 22 -6.228 3.244 -0.163 1.00 61.11 C ATOM 356 CE LYS A 22 -7.250 2.323 0.512 1.00 25.01 C ATOM 357 NZ LYS A 22 -8.634 2.615 0.058 1.00 60.02 N ATOM 0 H LYS A 22 -2.514 5.696 -1.570 1.00 41.13 H new ATOM 0 HA LYS A 22 -4.909 5.685 0.009 1.00 44.45 H new ATOM 0 HB2 LYS A 22 -3.919 3.846 -1.513 1.00 54.34 H new ATOM 0 HB3 LYS A 22 -2.758 3.534 -0.237 1.00 54.34 H new ATOM 0 HG2 LYS A 22 -4.529 1.911 -0.014 1.00 21.12 H new ATOM 0 HG3 LYS A 22 -4.675 3.026 1.329 1.00 21.12 H new ATOM 0 HD2 LYS A 22 -6.461 4.279 0.087 1.00 61.11 H new ATOM 0 HD3 LYS A 22 -6.321 3.148 -1.245 1.00 61.11 H new ATOM 0 HE2 LYS A 22 -7.006 1.284 0.291 1.00 25.01 H new ATOM 0 HE3 LYS A 22 -7.189 2.442 1.594 1.00 25.01 H new ATOM 0 HZ1 LYS A 22 -9.297 1.962 0.522 1.00 60.02 H new ATOM 0 HZ2 LYS A 22 -8.882 3.594 0.306 1.00 60.02 H new ATOM 0 HZ3 LYS A 22 -8.694 2.494 -0.973 1.00 60.02 H new ATOM 371 N PHE A 23 -2.003 5.683 1.569 1.00 12.43 N ATOM 372 CA PHE A 23 -1.280 5.892 2.841 1.00 42.23 C ATOM 373 C PHE A 23 -1.591 7.287 3.442 1.00 51.23 C ATOM 374 O PHE A 23 -1.601 7.461 4.667 1.00 45.11 O ATOM 375 CB PHE A 23 0.237 5.718 2.579 1.00 2.10 C ATOM 376 CG PHE A 23 1.138 5.727 3.815 1.00 71.54 C ATOM 377 CD1 PHE A 23 1.175 4.637 4.689 1.00 55.01 C ATOM 378 CD2 PHE A 23 1.954 6.819 4.093 1.00 11.02 C ATOM 379 CE1 PHE A 23 1.996 4.645 5.798 1.00 10.14 C ATOM 380 CE2 PHE A 23 2.770 6.824 5.196 1.00 50.11 C ATOM 381 CZ PHE A 23 2.794 5.741 6.049 1.00 32.12 C ATOM 0 H PHE A 23 -1.385 5.660 0.758 1.00 12.43 H new ATOM 0 HA PHE A 23 -1.610 5.155 3.573 1.00 42.23 H new ATOM 0 HB2 PHE A 23 0.388 4.777 2.051 1.00 2.10 H new ATOM 0 HB3 PHE A 23 0.563 6.515 1.910 1.00 2.10 H new ATOM 0 HD1 PHE A 23 0.552 3.776 4.494 1.00 55.01 H new ATOM 0 HD2 PHE A 23 1.945 7.673 3.432 1.00 11.02 H new ATOM 0 HE1 PHE A 23 2.013 3.797 6.466 1.00 10.14 H new ATOM 0 HE2 PHE A 23 3.397 7.680 5.397 1.00 50.11 H new ATOM 0 HZ PHE A 23 3.439 5.751 6.915 1.00 32.12 H new ATOM 391 N SER A 24 -1.823 8.281 2.560 1.00 11.43 N ATOM 392 CA SER A 24 -2.275 9.641 2.947 1.00 0.43 C ATOM 393 C SER A 24 -3.646 9.605 3.642 1.00 54.34 C ATOM 394 O SER A 24 -3.880 10.328 4.616 1.00 23.23 O ATOM 395 CB SER A 24 -2.348 10.553 1.696 1.00 52.13 C ATOM 396 OG SER A 24 -2.717 11.889 2.029 1.00 35.45 O ATOM 0 H SER A 24 -1.703 8.166 1.554 1.00 11.43 H new ATOM 0 HA SER A 24 -1.548 10.043 3.653 1.00 0.43 H new ATOM 0 HB2 SER A 24 -1.380 10.559 1.195 1.00 52.13 H new ATOM 0 HB3 SER A 24 -3.070 10.143 0.990 1.00 52.13 H new ATOM 0 HG SER A 24 -2.750 12.432 1.214 1.00 35.45 H new ATOM 402 N HIS A 25 -4.542 8.744 3.128 1.00 25.23 N ATOM 403 CA HIS A 25 -5.891 8.549 3.686 1.00 54.42 C ATOM 404 C HIS A 25 -5.833 7.760 5.017 1.00 61.43 C ATOM 405 O HIS A 25 -6.500 8.127 5.988 1.00 52.44 O ATOM 406 CB HIS A 25 -6.775 7.808 2.647 1.00 63.10 C ATOM 407 CG HIS A 25 -8.183 7.511 3.109 1.00 31.15 C ATOM 408 ND1 HIS A 25 -9.189 8.451 3.126 1.00 32.51 N ATOM 409 CD2 HIS A 25 -8.743 6.370 3.580 1.00 53.43 C ATOM 410 CE1 HIS A 25 -10.295 7.908 3.593 1.00 23.20 C ATOM 411 NE2 HIS A 25 -10.049 6.649 3.871 1.00 23.45 N ATOM 0 H HIS A 25 -4.350 8.163 2.312 1.00 25.23 H new ATOM 0 HA HIS A 25 -6.329 9.524 3.901 1.00 54.42 H new ATOM 0 HB2 HIS A 25 -6.825 8.409 1.739 1.00 63.10 H new ATOM 0 HB3 HIS A 25 -6.289 6.869 2.381 1.00 63.10 H new ATOM 0 HD2 HIS A 25 -8.249 5.417 3.703 1.00 53.43 H new ATOM 0 HE1 HIS A 25 -11.241 8.412 3.724 1.00 23.20 H new ATOM 0 HE2 HIS A 25 -10.726 5.984 4.245 1.00 23.45 H new ATOM 420 N GLN A 26 -5.031 6.679 5.046 1.00 0.22 N ATOM 421 CA GLN A 26 -4.887 5.808 6.238 1.00 5.42 C ATOM 422 C GLN A 26 -3.560 5.001 6.213 1.00 22.43 C ATOM 423 O GLN A 26 -3.089 4.574 5.160 1.00 55.33 O ATOM 424 CB GLN A 26 -6.110 4.861 6.371 1.00 54.52 C ATOM 425 CG GLN A 26 -6.339 3.915 5.180 1.00 70.24 C ATOM 426 CD GLN A 26 -7.577 3.036 5.352 1.00 3.14 C ATOM 427 OE1 GLN A 26 -8.676 3.400 4.960 1.00 3.33 O ATOM 428 NE2 GLN A 26 -7.404 1.889 5.956 1.00 11.43 N ATOM 0 H GLN A 26 -4.466 6.382 4.251 1.00 0.22 H new ATOM 0 HA GLN A 26 -4.851 6.455 7.114 1.00 5.42 H new ATOM 0 HB2 GLN A 26 -5.988 4.261 7.273 1.00 54.52 H new ATOM 0 HB3 GLN A 26 -7.005 5.467 6.510 1.00 54.52 H new ATOM 0 HG2 GLN A 26 -6.441 4.504 4.268 1.00 70.24 H new ATOM 0 HG3 GLN A 26 -5.463 3.280 5.053 1.00 70.24 H new ATOM 0 HE21 GLN A 26 -6.474 1.614 6.271 1.00 11.43 H new ATOM 0 HE22 GLN A 26 -8.199 1.270 6.112 1.00 11.43 H new ATOM 437 N LYS A 27 -2.992 4.788 7.409 1.00 63.32 N ATOM 438 CA LYS A 27 -1.668 4.140 7.606 1.00 0.12 C ATOM 439 C LYS A 27 -1.777 2.598 7.679 1.00 62.45 C ATOM 440 O LYS A 27 -0.792 1.882 7.452 1.00 61.33 O ATOM 441 CB LYS A 27 -1.048 4.678 8.924 1.00 62.51 C ATOM 442 CG LYS A 27 -0.918 6.216 8.995 1.00 21.45 C ATOM 443 CD LYS A 27 0.213 6.763 8.104 1.00 13.54 C ATOM 444 CE LYS A 27 0.323 8.294 8.141 1.00 3.14 C ATOM 445 NZ LYS A 27 0.444 8.825 9.522 1.00 43.23 N ATOM 0 H LYS A 27 -3.438 5.061 8.285 1.00 63.32 H new ATOM 0 HA LYS A 27 -1.038 4.380 6.749 1.00 0.12 H new ATOM 0 HB2 LYS A 27 -1.658 4.339 9.761 1.00 62.51 H new ATOM 0 HB3 LYS A 27 -0.059 4.237 9.051 1.00 62.51 H new ATOM 0 HG2 LYS A 27 -1.862 6.670 8.694 1.00 21.45 H new ATOM 0 HG3 LYS A 27 -0.736 6.513 10.028 1.00 21.45 H new ATOM 0 HD2 LYS A 27 1.161 6.329 8.423 1.00 13.54 H new ATOM 0 HD3 LYS A 27 0.045 6.442 7.076 1.00 13.54 H new ATOM 0 HE2 LYS A 27 1.190 8.606 7.558 1.00 3.14 H new ATOM 0 HE3 LYS A 27 -0.555 8.729 7.664 1.00 3.14 H new ATOM 0 HZ1 LYS A 27 0.651 9.844 9.485 1.00 43.23 H new ATOM 0 HZ2 LYS A 27 -0.449 8.671 10.033 1.00 43.23 H new ATOM 0 HZ3 LYS A 27 1.215 8.333 10.017 1.00 43.23 H new ATOM 459 N TYR A 28 -2.976 2.101 8.033 1.00 11.44 N ATOM 460 CA TYR A 28 -3.232 0.666 8.285 1.00 42.11 C ATOM 461 C TYR A 28 -4.407 0.173 7.413 1.00 12.04 C ATOM 462 O TYR A 28 -5.551 0.563 7.648 1.00 32.20 O ATOM 463 CB TYR A 28 -3.571 0.435 9.787 1.00 45.44 C ATOM 464 CG TYR A 28 -2.535 1.001 10.771 1.00 11.42 C ATOM 465 CD1 TYR A 28 -1.416 0.257 11.148 1.00 71.33 C ATOM 466 CD2 TYR A 28 -2.682 2.281 11.317 1.00 3.53 C ATOM 467 CE1 TYR A 28 -0.490 0.769 12.032 1.00 14.32 C ATOM 468 CE2 TYR A 28 -1.759 2.793 12.198 1.00 70.05 C ATOM 469 CZ TYR A 28 -0.667 2.036 12.551 1.00 32.54 C ATOM 470 OH TYR A 28 0.245 2.540 13.433 1.00 15.22 O ATOM 0 H TYR A 28 -3.803 2.686 8.154 1.00 11.44 H new ATOM 0 HA TYR A 28 -2.333 0.105 8.029 1.00 42.11 H new ATOM 0 HB2 TYR A 28 -4.540 0.886 10.001 1.00 45.44 H new ATOM 0 HB3 TYR A 28 -3.672 -0.636 9.963 1.00 45.44 H new ATOM 0 HD1 TYR A 28 -1.273 -0.733 10.742 1.00 71.33 H new ATOM 0 HD2 TYR A 28 -3.538 2.879 11.041 1.00 3.53 H new ATOM 0 HE1 TYR A 28 0.370 0.181 12.317 1.00 14.32 H new ATOM 0 HE2 TYR A 28 -1.891 3.783 12.610 1.00 70.05 H new ATOM 0 HH TYR A 28 -0.025 3.443 13.703 1.00 15.22 H new ATOM 480 N LEU A 29 -4.124 -0.666 6.400 1.00 52.31 N ATOM 481 CA LEU A 29 -5.175 -1.250 5.530 1.00 64.24 C ATOM 482 C LEU A 29 -5.741 -2.568 6.108 1.00 3.05 C ATOM 483 O LEU A 29 -5.027 -3.348 6.736 1.00 52.05 O ATOM 484 CB LEU A 29 -4.625 -1.493 4.101 1.00 31.53 C ATOM 485 CG LEU A 29 -4.195 -0.227 3.306 1.00 74.51 C ATOM 486 CD1 LEU A 29 -3.754 -0.587 1.873 1.00 32.55 C ATOM 487 CD2 LEU A 29 -5.315 0.837 3.300 1.00 74.41 C ATOM 0 H LEU A 29 -3.177 -0.958 6.159 1.00 52.31 H new ATOM 0 HA LEU A 29 -5.991 -0.529 5.485 1.00 64.24 H new ATOM 0 HB2 LEU A 29 -3.766 -2.160 4.173 1.00 31.53 H new ATOM 0 HB3 LEU A 29 -5.388 -2.017 3.525 1.00 31.53 H new ATOM 0 HG LEU A 29 -3.333 0.205 3.815 1.00 74.51 H new ATOM 0 HD11 LEU A 29 -3.460 0.320 1.344 1.00 32.55 H new ATOM 0 HD12 LEU A 29 -2.908 -1.274 1.914 1.00 32.55 H new ATOM 0 HD13 LEU A 29 -4.582 -1.062 1.346 1.00 32.55 H new ATOM 0 HD21 LEU A 29 -4.985 1.710 2.737 1.00 74.41 H new ATOM 0 HD22 LEU A 29 -6.209 0.422 2.835 1.00 74.41 H new ATOM 0 HD23 LEU A 29 -5.543 1.131 4.325 1.00 74.41 H new ATOM 499 N SER A 30 -7.042 -2.794 5.880 1.00 53.14 N ATOM 500 CA SER A 30 -7.706 -4.076 6.196 1.00 11.12 C ATOM 501 C SER A 30 -7.540 -5.049 5.005 1.00 13.50 C ATOM 502 O SER A 30 -7.092 -4.641 3.935 1.00 43.01 O ATOM 503 CB SER A 30 -9.205 -3.843 6.497 1.00 32.42 C ATOM 504 OG SER A 30 -9.392 -2.953 7.592 1.00 60.04 O ATOM 0 H SER A 30 -7.667 -2.098 5.472 1.00 53.14 H new ATOM 0 HA SER A 30 -7.243 -4.512 7.081 1.00 11.12 H new ATOM 0 HB2 SER A 30 -9.695 -3.438 5.612 1.00 32.42 H new ATOM 0 HB3 SER A 30 -9.684 -4.797 6.718 1.00 32.42 H new ATOM 0 HG SER A 30 -10.351 -2.828 7.752 1.00 60.04 H new ATOM 510 N ALA A 31 -7.938 -6.321 5.198 1.00 1.03 N ATOM 511 CA ALA A 31 -7.866 -7.378 4.149 1.00 62.21 C ATOM 512 C ALA A 31 -8.535 -6.978 2.778 1.00 20.45 C ATOM 513 O ALA A 31 -7.912 -7.193 1.730 1.00 40.33 O ATOM 514 CB ALA A 31 -8.438 -8.703 4.689 1.00 61.12 C ATOM 0 H ALA A 31 -8.320 -6.654 6.083 1.00 1.03 H new ATOM 0 HA ALA A 31 -6.809 -7.507 3.918 1.00 62.21 H new ATOM 0 HB1 ALA A 31 -8.380 -9.467 3.914 1.00 61.12 H new ATOM 0 HB2 ALA A 31 -7.861 -9.022 5.557 1.00 61.12 H new ATOM 0 HB3 ALA A 31 -9.479 -8.559 4.979 1.00 61.12 H new ATOM 520 N PRO A 32 -9.795 -6.394 2.744 1.00 1.42 N ATOM 521 CA PRO A 32 -10.401 -5.905 1.472 1.00 55.04 C ATOM 522 C PRO A 32 -9.586 -4.761 0.787 1.00 24.51 C ATOM 523 O PRO A 32 -9.178 -4.902 -0.370 1.00 3.02 O ATOM 524 CB PRO A 32 -11.813 -5.416 1.907 1.00 10.41 C ATOM 525 CG PRO A 32 -11.709 -5.189 3.389 1.00 55.34 C ATOM 526 CD PRO A 32 -10.744 -6.232 3.884 1.00 74.15 C ATOM 0 HA PRO A 32 -10.423 -6.689 0.715 1.00 55.04 H new ATOM 0 HB2 PRO A 32 -12.091 -4.500 1.386 1.00 10.41 H new ATOM 0 HB3 PRO A 32 -12.576 -6.158 1.674 1.00 10.41 H new ATOM 0 HG2 PRO A 32 -11.349 -4.184 3.609 1.00 55.34 H new ATOM 0 HG3 PRO A 32 -12.681 -5.292 3.872 1.00 55.34 H new ATOM 0 HD2 PRO A 32 -10.232 -5.908 4.790 1.00 74.15 H new ATOM 0 HD3 PRO A 32 -11.250 -7.168 4.121 1.00 74.15 H new ATOM 534 N GLU A 33 -9.337 -3.652 1.521 1.00 44.10 N ATOM 535 CA GLU A 33 -8.687 -2.421 0.975 1.00 52.20 C ATOM 536 C GLU A 33 -7.234 -2.664 0.503 1.00 41.31 C ATOM 537 O GLU A 33 -6.799 -2.103 -0.506 1.00 60.00 O ATOM 538 CB GLU A 33 -8.720 -1.289 2.041 1.00 24.51 C ATOM 539 CG GLU A 33 -10.138 -0.850 2.463 1.00 44.32 C ATOM 540 CD GLU A 33 -10.941 -0.196 1.318 1.00 11.42 C ATOM 541 OE1 GLU A 33 -10.844 1.030 1.136 1.00 55.32 O ATOM 542 OE2 GLU A 33 -11.658 -0.904 0.587 1.00 23.11 O ATOM 0 H GLU A 33 -9.578 -3.578 2.509 1.00 44.10 H new ATOM 0 HA GLU A 33 -9.257 -2.123 0.095 1.00 52.20 H new ATOM 0 HB2 GLU A 33 -8.179 -1.624 2.926 1.00 24.51 H new ATOM 0 HB3 GLU A 33 -8.186 -0.423 1.650 1.00 24.51 H new ATOM 0 HG2 GLU A 33 -10.685 -1.718 2.831 1.00 44.32 H new ATOM 0 HG3 GLU A 33 -10.061 -0.146 3.292 1.00 44.32 H new ATOM 549 N ARG A 34 -6.500 -3.501 1.251 1.00 54.21 N ATOM 550 CA ARG A 34 -5.108 -3.883 0.916 1.00 11.32 C ATOM 551 C ARG A 34 -5.047 -4.676 -0.408 1.00 22.01 C ATOM 552 O ARG A 34 -4.142 -4.475 -1.221 1.00 64.11 O ATOM 553 CB ARG A 34 -4.498 -4.696 2.086 1.00 31.31 C ATOM 554 CG ARG A 34 -3.010 -5.048 1.921 1.00 33.32 C ATOM 555 CD ARG A 34 -2.417 -5.709 3.171 1.00 20.12 C ATOM 556 NE ARG A 34 -2.381 -4.793 4.328 1.00 34.30 N ATOM 557 CZ ARG A 34 -2.485 -5.160 5.593 1.00 5.45 C ATOM 558 NH1 ARG A 34 -2.700 -6.395 5.930 1.00 22.40 N ATOM 559 NH2 ARG A 34 -2.375 -4.276 6.517 1.00 61.20 N ATOM 0 H ARG A 34 -6.848 -3.935 2.106 1.00 54.21 H new ATOM 0 HA ARG A 34 -4.520 -2.977 0.772 1.00 11.32 H new ATOM 0 HB2 ARG A 34 -4.622 -4.128 3.008 1.00 31.31 H new ATOM 0 HB3 ARG A 34 -5.065 -5.620 2.202 1.00 31.31 H new ATOM 0 HG2 ARG A 34 -2.891 -5.718 1.070 1.00 33.32 H new ATOM 0 HG3 ARG A 34 -2.449 -4.141 1.694 1.00 33.32 H new ATOM 0 HD2 ARG A 34 -3.006 -6.590 3.427 1.00 20.12 H new ATOM 0 HD3 ARG A 34 -1.406 -6.053 2.952 1.00 20.12 H new ATOM 0 HE ARG A 34 -2.267 -3.798 4.136 1.00 34.30 H new ATOM 0 HH11 ARG A 34 -2.793 -7.111 5.210 1.00 22.40 H new ATOM 0 HH12 ARG A 34 -2.776 -6.649 6.915 1.00 22.40 H new ATOM 0 HH21 ARG A 34 -2.209 -3.300 6.272 1.00 61.20 H new ATOM 0 HH22 ARG A 34 -2.454 -4.550 7.496 1.00 61.20 H new ATOM 573 N ALA A 35 -6.050 -5.555 -0.608 1.00 51.12 N ATOM 574 CA ALA A 35 -6.201 -6.355 -1.840 1.00 51.50 C ATOM 575 C ALA A 35 -6.620 -5.491 -3.049 1.00 32.11 C ATOM 576 O ALA A 35 -6.190 -5.745 -4.182 1.00 1.11 O ATOM 577 CB ALA A 35 -7.217 -7.482 -1.606 1.00 3.45 C ATOM 0 H ALA A 35 -6.780 -5.730 0.083 1.00 51.12 H new ATOM 0 HA ALA A 35 -5.228 -6.785 -2.078 1.00 51.50 H new ATOM 0 HB1 ALA A 35 -7.325 -8.070 -2.518 1.00 3.45 H new ATOM 0 HB2 ALA A 35 -6.867 -8.126 -0.799 1.00 3.45 H new ATOM 0 HB3 ALA A 35 -8.181 -7.052 -1.335 1.00 3.45 H new ATOM 583 N HIS A 36 -7.473 -4.475 -2.795 1.00 24.21 N ATOM 584 CA HIS A 36 -7.912 -3.513 -3.832 1.00 21.53 C ATOM 585 C HIS A 36 -6.714 -2.696 -4.364 1.00 63.51 C ATOM 586 O HIS A 36 -6.505 -2.607 -5.574 1.00 15.31 O ATOM 587 CB HIS A 36 -9.008 -2.566 -3.278 1.00 40.13 C ATOM 588 CG HIS A 36 -10.271 -3.253 -2.810 1.00 34.25 C ATOM 589 ND1 HIS A 36 -10.619 -4.538 -3.168 1.00 73.31 N ATOM 590 CD2 HIS A 36 -11.266 -2.821 -1.998 1.00 64.22 C ATOM 591 CE1 HIS A 36 -11.764 -4.858 -2.597 1.00 73.22 C ATOM 592 NE2 HIS A 36 -12.176 -3.837 -1.883 1.00 62.04 N ATOM 0 H HIS A 36 -7.874 -4.298 -1.874 1.00 24.21 H new ATOM 0 HA HIS A 36 -8.336 -4.082 -4.660 1.00 21.53 H new ATOM 0 HB2 HIS A 36 -8.591 -2.000 -2.445 1.00 40.13 H new ATOM 0 HB3 HIS A 36 -9.270 -1.846 -4.053 1.00 40.13 H new ATOM 0 HD2 HIS A 36 -11.330 -1.851 -1.527 1.00 64.22 H new ATOM 0 HE1 HIS A 36 -12.277 -5.803 -2.700 1.00 73.22 H new ATOM 0 HE2 HIS A 36 -13.034 -3.806 -1.332 1.00 62.04 H new ATOM 601 N LEU A 37 -5.913 -2.140 -3.437 1.00 74.11 N ATOM 602 CA LEU A 37 -4.701 -1.357 -3.776 1.00 21.03 C ATOM 603 C LEU A 37 -3.635 -2.245 -4.473 1.00 31.14 C ATOM 604 O LEU A 37 -2.967 -1.808 -5.422 1.00 20.12 O ATOM 605 CB LEU A 37 -4.118 -0.720 -2.490 1.00 71.31 C ATOM 606 CG LEU A 37 -2.882 0.216 -2.686 1.00 21.30 C ATOM 607 CD1 LEU A 37 -3.223 1.461 -3.533 1.00 4.12 C ATOM 608 CD2 LEU A 37 -2.267 0.609 -1.335 1.00 65.11 C ATOM 0 H LEU A 37 -6.083 -2.218 -2.434 1.00 74.11 H new ATOM 0 HA LEU A 37 -4.982 -0.568 -4.474 1.00 21.03 H new ATOM 0 HB2 LEU A 37 -4.907 -0.148 -2.002 1.00 71.31 H new ATOM 0 HB3 LEU A 37 -3.836 -1.522 -1.807 1.00 71.31 H new ATOM 0 HG LEU A 37 -2.136 -0.350 -3.244 1.00 21.30 H new ATOM 0 HD11 LEU A 37 -2.334 2.082 -3.642 1.00 4.12 H new ATOM 0 HD12 LEU A 37 -3.570 1.147 -4.518 1.00 4.12 H new ATOM 0 HD13 LEU A 37 -4.007 2.034 -3.038 1.00 4.12 H new ATOM 0 HD21 LEU A 37 -1.409 1.260 -1.502 1.00 65.11 H new ATOM 0 HD22 LEU A 37 -3.011 1.135 -0.736 1.00 65.11 H new ATOM 0 HD23 LEU A 37 -1.944 -0.288 -0.807 1.00 65.11 H new ATOM 620 N ALA A 38 -3.511 -3.500 -3.988 1.00 1.45 N ATOM 621 CA ALA A 38 -2.588 -4.510 -4.547 1.00 11.52 C ATOM 622 C ALA A 38 -2.851 -4.778 -6.048 1.00 15.23 C ATOM 623 O ALA A 38 -1.957 -4.596 -6.879 1.00 20.34 O ATOM 624 CB ALA A 38 -2.692 -5.815 -3.741 1.00 51.13 C ATOM 0 H ALA A 38 -4.052 -3.842 -3.193 1.00 1.45 H new ATOM 0 HA ALA A 38 -1.576 -4.112 -4.468 1.00 11.52 H new ATOM 0 HB1 ALA A 38 -2.009 -6.555 -4.158 1.00 51.13 H new ATOM 0 HB2 ALA A 38 -2.428 -5.622 -2.701 1.00 51.13 H new ATOM 0 HB3 ALA A 38 -3.713 -6.194 -3.792 1.00 51.13 H new ATOM 630 N LYS A 39 -4.099 -5.164 -6.387 1.00 73.10 N ATOM 631 CA LYS A 39 -4.470 -5.559 -7.771 1.00 43.33 C ATOM 632 C LYS A 39 -4.333 -4.392 -8.788 1.00 52.32 C ATOM 633 O LYS A 39 -3.943 -4.618 -9.937 1.00 75.43 O ATOM 634 CB LYS A 39 -5.903 -6.167 -7.797 1.00 15.01 C ATOM 635 CG LYS A 39 -7.055 -5.184 -7.473 1.00 55.20 C ATOM 636 CD LYS A 39 -8.438 -5.867 -7.400 1.00 22.44 C ATOM 637 CE LYS A 39 -8.843 -6.572 -8.707 1.00 54.51 C ATOM 638 NZ LYS A 39 -8.947 -5.628 -9.857 1.00 63.40 N ATOM 0 H LYS A 39 -4.871 -5.212 -5.723 1.00 73.10 H new ATOM 0 HA LYS A 39 -3.760 -6.322 -8.088 1.00 43.33 H new ATOM 0 HB2 LYS A 39 -6.080 -6.592 -8.785 1.00 15.01 H new ATOM 0 HB3 LYS A 39 -5.941 -6.991 -7.084 1.00 15.01 H new ATOM 0 HG2 LYS A 39 -6.849 -4.694 -6.521 1.00 55.20 H new ATOM 0 HG3 LYS A 39 -7.082 -4.404 -8.234 1.00 55.20 H new ATOM 0 HD2 LYS A 39 -8.432 -6.596 -6.590 1.00 22.44 H new ATOM 0 HD3 LYS A 39 -9.191 -5.119 -7.151 1.00 22.44 H new ATOM 0 HE2 LYS A 39 -8.111 -7.345 -8.941 1.00 54.51 H new ATOM 0 HE3 LYS A 39 -9.801 -7.073 -8.564 1.00 54.51 H new ATOM 0 HZ1 LYS A 39 -9.222 -6.152 -10.712 1.00 63.40 H new ATOM 0 HZ2 LYS A 39 -9.664 -4.904 -9.648 1.00 63.40 H new ATOM 0 HZ3 LYS A 39 -8.027 -5.169 -10.013 1.00 63.40 H new ATOM 652 N ASN A 40 -4.634 -3.143 -8.351 1.00 44.10 N ATOM 653 CA ASN A 40 -4.459 -1.932 -9.203 1.00 70.31 C ATOM 654 C ASN A 40 -2.971 -1.664 -9.564 1.00 11.24 C ATOM 655 O ASN A 40 -2.679 -1.054 -10.598 1.00 54.02 O ATOM 656 CB ASN A 40 -5.097 -0.676 -8.546 1.00 33.15 C ATOM 657 CG ASN A 40 -6.630 -0.687 -8.601 1.00 32.53 C ATOM 658 OD1 ASN A 40 -7.219 -0.510 -9.659 1.00 33.44 O ATOM 659 ND2 ASN A 40 -7.291 -0.822 -7.475 1.00 23.25 N ATOM 0 H ASN A 40 -4.998 -2.945 -7.419 1.00 44.10 H new ATOM 0 HA ASN A 40 -4.985 -2.138 -10.135 1.00 70.31 H new ATOM 0 HB2 ASN A 40 -4.776 -0.614 -7.506 1.00 33.15 H new ATOM 0 HB3 ASN A 40 -4.727 0.218 -9.048 1.00 33.15 H new ATOM 0 HD21 ASN A 40 -8.310 -0.780 -7.474 1.00 23.25 H new ATOM 0 HD22 ASN A 40 -6.785 -0.969 -6.601 1.00 23.25 H new ATOM 666 N LEU A 41 -2.041 -2.121 -8.708 1.00 20.12 N ATOM 667 CA LEU A 41 -0.579 -1.937 -8.914 1.00 73.23 C ATOM 668 C LEU A 41 0.170 -3.260 -9.214 1.00 73.03 C ATOM 669 O LEU A 41 1.401 -3.281 -9.168 1.00 44.32 O ATOM 670 CB LEU A 41 0.013 -1.242 -7.659 1.00 13.54 C ATOM 671 CG LEU A 41 -0.548 0.178 -7.351 1.00 54.33 C ATOM 672 CD1 LEU A 41 0.036 0.739 -6.043 1.00 72.21 C ATOM 673 CD2 LEU A 41 -0.304 1.127 -8.544 1.00 54.34 C ATOM 0 H LEU A 41 -2.272 -2.628 -7.854 1.00 20.12 H new ATOM 0 HA LEU A 41 -0.441 -1.315 -9.799 1.00 73.23 H new ATOM 0 HB2 LEU A 41 -0.166 -1.880 -6.794 1.00 13.54 H new ATOM 0 HB3 LEU A 41 1.093 -1.168 -7.782 1.00 13.54 H new ATOM 0 HG LEU A 41 -1.625 0.097 -7.207 1.00 54.33 H new ATOM 0 HD11 LEU A 41 -0.376 1.731 -5.857 1.00 72.21 H new ATOM 0 HD12 LEU A 41 -0.223 0.078 -5.216 1.00 72.21 H new ATOM 0 HD13 LEU A 41 1.121 0.806 -6.128 1.00 72.21 H new ATOM 0 HD21 LEU A 41 -0.703 2.114 -8.311 1.00 54.34 H new ATOM 0 HD22 LEU A 41 0.766 1.204 -8.735 1.00 54.34 H new ATOM 0 HD23 LEU A 41 -0.803 0.734 -9.430 1.00 54.34 H new ATOM 685 N LYS A 42 -0.563 -4.348 -9.567 1.00 41.53 N ATOM 686 CA LYS A 42 0.033 -5.693 -9.821 1.00 20.02 C ATOM 687 C LYS A 42 0.862 -6.239 -8.612 1.00 55.02 C ATOM 688 O LYS A 42 1.675 -7.152 -8.767 1.00 0.00 O ATOM 689 CB LYS A 42 0.895 -5.688 -11.131 1.00 24.30 C ATOM 690 CG LYS A 42 0.105 -5.743 -12.458 1.00 4.10 C ATOM 691 CD LYS A 42 -0.805 -4.519 -12.737 1.00 24.44 C ATOM 692 CE LYS A 42 -1.472 -4.600 -14.124 1.00 34.22 C ATOM 693 NZ LYS A 42 -2.401 -3.463 -14.381 1.00 74.40 N ATOM 0 H LYS A 42 -1.576 -4.322 -9.684 1.00 41.53 H new ATOM 0 HA LYS A 42 -0.805 -6.377 -9.954 1.00 20.02 H new ATOM 0 HB2 LYS A 42 1.511 -4.789 -11.134 1.00 24.30 H new ATOM 0 HB3 LYS A 42 1.574 -6.540 -11.099 1.00 24.30 H new ATOM 0 HG2 LYS A 42 0.814 -5.843 -13.280 1.00 4.10 H new ATOM 0 HG3 LYS A 42 -0.512 -6.642 -12.458 1.00 4.10 H new ATOM 0 HD2 LYS A 42 -1.575 -4.457 -11.968 1.00 24.44 H new ATOM 0 HD3 LYS A 42 -0.214 -3.605 -12.672 1.00 24.44 H new ATOM 0 HE2 LYS A 42 -0.700 -4.615 -14.894 1.00 34.22 H new ATOM 0 HE3 LYS A 42 -2.021 -5.538 -14.205 1.00 34.22 H new ATOM 0 HZ1 LYS A 42 -2.822 -3.566 -15.326 1.00 74.40 H new ATOM 0 HZ2 LYS A 42 -3.155 -3.462 -13.664 1.00 74.40 H new ATOM 0 HZ3 LYS A 42 -1.875 -2.567 -14.332 1.00 74.40 H new ATOM 707 N LEU A 43 0.617 -5.690 -7.414 1.00 52.03 N ATOM 708 CA LEU A 43 1.259 -6.128 -6.155 1.00 53.14 C ATOM 709 C LEU A 43 0.396 -7.199 -5.454 1.00 74.31 C ATOM 710 O LEU A 43 -0.681 -7.559 -5.936 1.00 30.53 O ATOM 711 CB LEU A 43 1.468 -4.903 -5.218 1.00 1.44 C ATOM 712 CG LEU A 43 2.429 -3.796 -5.746 1.00 32.04 C ATOM 713 CD1 LEU A 43 2.431 -2.557 -4.824 1.00 41.14 C ATOM 714 CD2 LEU A 43 3.859 -4.349 -5.952 1.00 51.43 C ATOM 0 H LEU A 43 -0.039 -4.920 -7.285 1.00 52.03 H new ATOM 0 HA LEU A 43 2.229 -6.568 -6.387 1.00 53.14 H new ATOM 0 HB2 LEU A 43 0.496 -4.450 -5.023 1.00 1.44 H new ATOM 0 HB3 LEU A 43 1.850 -5.262 -4.262 1.00 1.44 H new ATOM 0 HG LEU A 43 2.055 -3.474 -6.718 1.00 32.04 H new ATOM 0 HD11 LEU A 43 3.113 -1.807 -5.224 1.00 41.14 H new ATOM 0 HD12 LEU A 43 1.425 -2.142 -4.771 1.00 41.14 H new ATOM 0 HD13 LEU A 43 2.757 -2.847 -3.825 1.00 41.14 H new ATOM 0 HD21 LEU A 43 4.507 -3.554 -6.321 1.00 51.43 H new ATOM 0 HD22 LEU A 43 4.245 -4.721 -5.003 1.00 51.43 H new ATOM 0 HD23 LEU A 43 3.834 -5.162 -6.677 1.00 51.43 H new ATOM 726 N THR A 44 0.884 -7.704 -4.318 1.00 44.02 N ATOM 727 CA THR A 44 0.119 -8.623 -3.440 1.00 2.15 C ATOM 728 C THR A 44 -0.151 -7.941 -2.094 1.00 1.14 C ATOM 729 O THR A 44 0.475 -6.928 -1.772 1.00 13.43 O ATOM 730 CB THR A 44 0.882 -9.963 -3.176 1.00 50.33 C ATOM 731 OG1 THR A 44 2.068 -9.713 -2.401 1.00 75.25 O ATOM 732 CG2 THR A 44 1.264 -10.685 -4.481 1.00 52.35 C ATOM 0 H THR A 44 1.820 -7.493 -3.972 1.00 44.02 H new ATOM 0 HA THR A 44 -0.814 -8.857 -3.953 1.00 2.15 H new ATOM 0 HB THR A 44 0.205 -10.613 -2.623 1.00 50.33 H new ATOM 0 HG1 THR A 44 2.618 -10.523 -2.375 1.00 75.25 H new ATOM 0 HG21 THR A 44 1.791 -11.609 -4.245 1.00 52.35 H new ATOM 0 HG22 THR A 44 0.361 -10.917 -5.046 1.00 52.35 H new ATOM 0 HG23 THR A 44 1.910 -10.041 -5.077 1.00 52.35 H new ATOM 740 N GLU A 45 -1.068 -8.516 -1.298 1.00 43.00 N ATOM 741 CA GLU A 45 -1.378 -8.022 0.072 1.00 40.15 C ATOM 742 C GLU A 45 -0.139 -8.142 0.997 1.00 54.03 C ATOM 743 O GLU A 45 0.012 -7.384 1.953 1.00 22.05 O ATOM 744 CB GLU A 45 -2.576 -8.782 0.715 1.00 54.12 C ATOM 745 CG GLU A 45 -3.911 -8.712 -0.060 1.00 41.43 C ATOM 746 CD GLU A 45 -3.928 -9.545 -1.353 1.00 63.21 C ATOM 747 OE1 GLU A 45 -3.930 -10.792 -1.265 1.00 41.54 O ATOM 748 OE2 GLU A 45 -3.887 -8.967 -2.460 1.00 71.41 O ATOM 0 H GLU A 45 -1.616 -9.330 -1.575 1.00 43.00 H new ATOM 0 HA GLU A 45 -1.656 -6.973 -0.032 1.00 40.15 H new ATOM 0 HB2 GLU A 45 -2.298 -9.830 0.829 1.00 54.12 H new ATOM 0 HB3 GLU A 45 -2.738 -8.385 1.717 1.00 54.12 H new ATOM 0 HG2 GLU A 45 -4.716 -9.054 0.591 1.00 41.43 H new ATOM 0 HG3 GLU A 45 -4.122 -7.672 -0.307 1.00 41.43 H new ATOM 755 N THR A 46 0.736 -9.117 0.690 1.00 34.10 N ATOM 756 CA THR A 46 2.030 -9.300 1.376 1.00 13.14 C ATOM 757 C THR A 46 2.943 -8.078 1.140 1.00 2.02 C ATOM 758 O THR A 46 3.362 -7.426 2.098 1.00 53.42 O ATOM 759 CB THR A 46 2.738 -10.614 0.893 1.00 71.42 C ATOM 760 OG1 THR A 46 1.879 -11.742 1.156 1.00 41.50 O ATOM 761 CG2 THR A 46 4.105 -10.852 1.579 1.00 3.23 C ATOM 0 H THR A 46 0.565 -9.804 -0.044 1.00 34.10 H new ATOM 0 HA THR A 46 1.838 -9.390 2.445 1.00 13.14 H new ATOM 0 HB THR A 46 2.925 -10.501 -0.175 1.00 71.42 H new ATOM 0 HG1 THR A 46 2.318 -12.565 0.854 1.00 41.50 H new ATOM 0 HG21 THR A 46 4.545 -11.776 1.203 1.00 3.23 H new ATOM 0 HG22 THR A 46 4.772 -10.018 1.361 1.00 3.23 H new ATOM 0 HG23 THR A 46 3.962 -10.930 2.657 1.00 3.23 H new ATOM 769 N GLN A 47 3.177 -7.755 -0.151 1.00 23.25 N ATOM 770 CA GLN A 47 4.049 -6.630 -0.581 1.00 2.00 C ATOM 771 C GLN A 47 3.538 -5.264 -0.058 1.00 65.21 C ATOM 772 O GLN A 47 4.306 -4.481 0.503 1.00 14.55 O ATOM 773 CB GLN A 47 4.144 -6.594 -2.130 1.00 60.44 C ATOM 774 CG GLN A 47 4.745 -7.861 -2.767 1.00 20.05 C ATOM 775 CD GLN A 47 4.787 -7.784 -4.291 1.00 44.31 C ATOM 776 OE1 GLN A 47 3.846 -8.177 -4.974 1.00 50.05 O ATOM 777 NE2 GLN A 47 5.863 -7.257 -4.834 1.00 73.43 N ATOM 0 H GLN A 47 2.766 -8.268 -0.931 1.00 23.25 H new ATOM 0 HA GLN A 47 5.036 -6.801 -0.152 1.00 2.00 H new ATOM 0 HB2 GLN A 47 3.146 -6.437 -2.538 1.00 60.44 H new ATOM 0 HB3 GLN A 47 4.747 -5.735 -2.424 1.00 60.44 H new ATOM 0 HG2 GLN A 47 5.755 -8.012 -2.386 1.00 20.05 H new ATOM 0 HG3 GLN A 47 4.158 -8.729 -2.466 1.00 20.05 H new ATOM 0 HE21 GLN A 47 6.630 -6.939 -4.241 1.00 73.43 H new ATOM 0 HE22 GLN A 47 5.931 -7.166 -5.848 1.00 73.43 H new ATOM 786 N VAL A 48 2.229 -5.001 -0.260 1.00 32.03 N ATOM 787 CA VAL A 48 1.557 -3.759 0.202 1.00 53.50 C ATOM 788 C VAL A 48 1.637 -3.610 1.746 1.00 54.34 C ATOM 789 O VAL A 48 1.834 -2.509 2.253 1.00 34.24 O ATOM 790 CB VAL A 48 0.052 -3.711 -0.284 1.00 61.20 C ATOM 791 CG1 VAL A 48 -0.715 -2.490 0.281 1.00 11.44 C ATOM 792 CG2 VAL A 48 -0.022 -3.728 -1.831 1.00 61.45 C ATOM 0 H VAL A 48 1.604 -5.642 -0.748 1.00 32.03 H new ATOM 0 HA VAL A 48 2.087 -2.918 -0.244 1.00 53.50 H new ATOM 0 HB VAL A 48 -0.436 -4.604 0.107 1.00 61.20 H new ATOM 0 HG11 VAL A 48 -1.742 -2.505 -0.083 1.00 11.44 H new ATOM 0 HG12 VAL A 48 -0.716 -2.533 1.370 1.00 11.44 H new ATOM 0 HG13 VAL A 48 -0.228 -1.571 -0.046 1.00 11.44 H new ATOM 0 HG21 VAL A 48 -1.065 -3.694 -2.146 1.00 61.45 H new ATOM 0 HG22 VAL A 48 0.505 -2.862 -2.230 1.00 61.45 H new ATOM 0 HG23 VAL A 48 0.441 -4.640 -2.207 1.00 61.45 H new ATOM 802 N LYS A 49 1.516 -4.739 2.480 1.00 44.40 N ATOM 803 CA LYS A 49 1.635 -4.743 3.961 1.00 4.45 C ATOM 804 C LYS A 49 3.083 -4.422 4.411 1.00 74.12 C ATOM 805 O LYS A 49 3.275 -3.714 5.403 1.00 64.35 O ATOM 806 CB LYS A 49 1.182 -6.104 4.552 1.00 32.01 C ATOM 807 CG LYS A 49 1.157 -6.172 6.098 1.00 14.13 C ATOM 808 CD LYS A 49 0.678 -7.538 6.666 1.00 52.41 C ATOM 809 CE LYS A 49 1.663 -8.705 6.427 1.00 34.31 C ATOM 810 NZ LYS A 49 1.715 -9.157 5.008 1.00 2.51 N ATOM 0 H LYS A 49 1.337 -5.658 2.075 1.00 44.40 H new ATOM 0 HA LYS A 49 0.977 -3.962 4.342 1.00 4.45 H new ATOM 0 HB2 LYS A 49 0.184 -6.331 4.178 1.00 32.01 H new ATOM 0 HB3 LYS A 49 1.847 -6.884 4.180 1.00 32.01 H new ATOM 0 HG2 LYS A 49 2.158 -5.964 6.476 1.00 14.13 H new ATOM 0 HG3 LYS A 49 0.504 -5.385 6.475 1.00 14.13 H new ATOM 0 HD2 LYS A 49 0.509 -7.434 7.738 1.00 52.41 H new ATOM 0 HD3 LYS A 49 -0.282 -7.790 6.215 1.00 52.41 H new ATOM 0 HE2 LYS A 49 2.661 -8.397 6.739 1.00 34.31 H new ATOM 0 HE3 LYS A 49 1.377 -9.547 7.058 1.00 34.31 H new ATOM 0 HZ1 LYS A 49 1.707 -10.196 4.974 1.00 2.51 H new ATOM 0 HZ2 LYS A 49 0.889 -8.788 4.496 1.00 2.51 H new ATOM 0 HZ3 LYS A 49 2.585 -8.803 4.562 1.00 2.51 H new ATOM 824 N ILE A 50 4.090 -4.955 3.673 1.00 74.20 N ATOM 825 CA ILE A 50 5.525 -4.651 3.921 1.00 14.23 C ATOM 826 C ILE A 50 5.792 -3.137 3.748 1.00 11.03 C ATOM 827 O ILE A 50 6.389 -2.507 4.626 1.00 54.20 O ATOM 828 CB ILE A 50 6.482 -5.474 2.966 1.00 33.40 C ATOM 829 CG1 ILE A 50 6.324 -7.008 3.214 1.00 12.25 C ATOM 830 CG2 ILE A 50 7.970 -5.039 3.120 1.00 25.42 C ATOM 831 CD1 ILE A 50 7.078 -7.899 2.237 1.00 53.34 C ATOM 0 H ILE A 50 3.935 -5.600 2.898 1.00 74.20 H new ATOM 0 HA ILE A 50 5.743 -4.947 4.947 1.00 14.23 H new ATOM 0 HB ILE A 50 6.185 -5.256 1.940 1.00 33.40 H new ATOM 0 HG12 ILE A 50 6.663 -7.234 4.225 1.00 12.25 H new ATOM 0 HG13 ILE A 50 5.265 -7.261 3.170 1.00 12.25 H new ATOM 0 HG21 ILE A 50 8.593 -5.628 2.447 1.00 25.42 H new ATOM 0 HG22 ILE A 50 8.068 -3.982 2.872 1.00 25.42 H new ATOM 0 HG23 ILE A 50 8.292 -5.202 4.149 1.00 25.42 H new ATOM 0 HD11 ILE A 50 6.906 -8.945 2.491 1.00 53.34 H new ATOM 0 HD12 ILE A 50 6.724 -7.709 1.224 1.00 53.34 H new ATOM 0 HD13 ILE A 50 8.145 -7.682 2.295 1.00 53.34 H new ATOM 843 N TRP A 51 5.320 -2.571 2.614 1.00 21.44 N ATOM 844 CA TRP A 51 5.481 -1.133 2.309 1.00 2.52 C ATOM 845 C TRP A 51 4.826 -0.257 3.398 1.00 72.22 C ATOM 846 O TRP A 51 5.496 0.575 3.962 1.00 33.50 O ATOM 847 CB TRP A 51 4.906 -0.785 0.911 1.00 63.21 C ATOM 848 CG TRP A 51 5.195 0.642 0.443 1.00 31.02 C ATOM 849 CD1 TRP A 51 6.290 1.085 -0.255 1.00 24.33 C ATOM 850 CD2 TRP A 51 4.384 1.804 0.656 1.00 14.13 C ATOM 851 NE1 TRP A 51 6.183 2.424 -0.513 1.00 13.42 N ATOM 852 CE2 TRP A 51 5.026 2.888 0.041 1.00 63.44 C ATOM 853 CE3 TRP A 51 3.178 2.026 1.299 1.00 63.21 C ATOM 854 CZ2 TRP A 51 4.491 4.173 0.050 1.00 43.20 C ATOM 855 CZ3 TRP A 51 2.648 3.295 1.320 1.00 64.20 C ATOM 856 CH2 TRP A 51 3.303 4.356 0.695 1.00 15.43 C ATOM 0 H TRP A 51 4.822 -3.092 1.892 1.00 21.44 H new ATOM 0 HA TRP A 51 6.550 -0.920 2.297 1.00 2.52 H new ATOM 0 HB2 TRP A 51 5.314 -1.483 0.180 1.00 63.21 H new ATOM 0 HB3 TRP A 51 3.827 -0.937 0.928 1.00 63.21 H new ATOM 0 HD1 TRP A 51 7.120 0.464 -0.558 1.00 24.33 H new ATOM 0 HE1 TRP A 51 6.858 2.984 -1.034 1.00 13.42 H new ATOM 0 HE3 TRP A 51 2.658 1.210 1.780 1.00 63.21 H new ATOM 0 HZ2 TRP A 51 4.997 4.994 -0.435 1.00 43.20 H new ATOM 0 HZ3 TRP A 51 1.711 3.472 1.828 1.00 64.20 H new ATOM 0 HH2 TRP A 51 2.861 5.341 0.722 1.00 15.43 H new ATOM 867 N PHE A 52 3.524 -0.476 3.685 1.00 24.40 N ATOM 868 CA PHE A 52 2.771 0.291 4.723 1.00 2.33 C ATOM 869 C PHE A 52 3.420 0.201 6.133 1.00 33.11 C ATOM 870 O PHE A 52 3.457 1.196 6.865 1.00 45.21 O ATOM 871 CB PHE A 52 1.278 -0.167 4.771 1.00 12.13 C ATOM 872 CG PHE A 52 0.364 0.579 3.787 1.00 53.14 C ATOM 873 CD1 PHE A 52 0.455 0.367 2.417 1.00 72.14 C ATOM 874 CD2 PHE A 52 -0.562 1.522 4.241 1.00 52.41 C ATOM 875 CE1 PHE A 52 -0.337 1.072 1.534 1.00 62.41 C ATOM 876 CE2 PHE A 52 -1.362 2.220 3.358 1.00 54.21 C ATOM 877 CZ PHE A 52 -1.247 1.998 2.005 1.00 5.35 C ATOM 0 H PHE A 52 2.961 -1.183 3.212 1.00 24.40 H new ATOM 0 HA PHE A 52 2.813 1.340 4.428 1.00 2.33 H new ATOM 0 HB2 PHE A 52 1.229 -1.235 4.558 1.00 12.13 H new ATOM 0 HB3 PHE A 52 0.898 -0.026 5.783 1.00 12.13 H new ATOM 0 HD1 PHE A 52 1.157 -0.361 2.037 1.00 72.14 H new ATOM 0 HD2 PHE A 52 -0.654 1.708 5.301 1.00 52.41 H new ATOM 0 HE1 PHE A 52 -0.245 0.899 0.472 1.00 62.41 H new ATOM 0 HE2 PHE A 52 -2.077 2.939 3.729 1.00 54.21 H new ATOM 0 HZ PHE A 52 -1.867 2.547 1.312 1.00 5.35 H new ATOM 887 N GLN A 53 3.945 -0.990 6.481 1.00 44.31 N ATOM 888 CA GLN A 53 4.640 -1.237 7.769 1.00 75.12 C ATOM 889 C GLN A 53 5.935 -0.386 7.887 1.00 44.31 C ATOM 890 O GLN A 53 6.122 0.365 8.854 1.00 4.12 O ATOM 891 CB GLN A 53 4.978 -2.750 7.879 1.00 3.32 C ATOM 892 CG GLN A 53 5.693 -3.184 9.180 1.00 41.12 C ATOM 893 CD GLN A 53 6.045 -4.678 9.237 1.00 23.23 C ATOM 894 OE1 GLN A 53 5.237 -5.526 8.627 1.00 71.35 O flip ATOM 895 NE2 GLN A 53 7.041 -5.068 9.838 1.00 52.21 N flip ATOM 0 H GLN A 53 3.901 -1.812 5.879 1.00 44.31 H new ATOM 0 HA GLN A 53 3.980 -0.943 8.586 1.00 75.12 H new ATOM 0 HB2 GLN A 53 4.052 -3.318 7.788 1.00 3.32 H new ATOM 0 HB3 GLN A 53 5.606 -3.026 7.032 1.00 3.32 H new ATOM 0 HG2 GLN A 53 6.608 -2.602 9.290 1.00 41.12 H new ATOM 0 HG3 GLN A 53 5.056 -2.940 10.030 1.00 41.12 H new ATOM 0 HE21 GLN A 53 7.652 -4.396 10.302 1.00 52.21 H new ATOM 0 HE22 GLN A 53 7.258 -6.064 9.873 1.00 52.21 H new ATOM 904 N ASN A 54 6.809 -0.515 6.867 1.00 41.42 N ATOM 905 CA ASN A 54 8.107 0.200 6.782 1.00 62.52 C ATOM 906 C ASN A 54 7.903 1.728 6.655 1.00 51.21 C ATOM 907 O ASN A 54 8.590 2.521 7.303 1.00 21.22 O ATOM 908 CB ASN A 54 8.926 -0.315 5.560 1.00 43.51 C ATOM 909 CG ASN A 54 9.415 -1.771 5.659 1.00 73.45 C ATOM 910 OD1 ASN A 54 8.677 -2.657 6.311 1.00 22.14 O flip ATOM 911 ND2 ASN A 54 10.465 -2.106 5.135 1.00 11.23 N flip ATOM 0 H ASN A 54 6.634 -1.125 6.068 1.00 41.42 H new ATOM 0 HA ASN A 54 8.655 -0.000 7.703 1.00 62.52 H new ATOM 0 HB2 ASN A 54 8.312 -0.216 4.665 1.00 43.51 H new ATOM 0 HB3 ASN A 54 9.792 0.333 5.426 1.00 43.51 H new ATOM 0 HD21 ASN A 54 11.028 -1.418 4.635 1.00 11.23 H new ATOM 0 HD22 ASN A 54 10.780 -3.074 5.197 1.00 11.23 H new ATOM 918 N ARG A 55 6.941 2.104 5.806 1.00 72.44 N ATOM 919 CA ARG A 55 6.619 3.508 5.478 1.00 62.44 C ATOM 920 C ARG A 55 6.142 4.272 6.721 1.00 13.32 C ATOM 921 O ARG A 55 6.593 5.384 6.976 1.00 61.21 O ATOM 922 CB ARG A 55 5.517 3.577 4.378 1.00 0.21 C ATOM 923 CG ARG A 55 5.548 4.853 3.528 1.00 15.14 C ATOM 924 CD ARG A 55 6.776 4.892 2.604 1.00 24.41 C ATOM 925 NE ARG A 55 6.785 6.095 1.772 1.00 50.31 N ATOM 926 CZ ARG A 55 7.640 6.338 0.808 1.00 63.32 C ATOM 927 NH1 ARG A 55 8.553 5.471 0.478 1.00 53.31 N ATOM 928 NH2 ARG A 55 7.562 7.443 0.169 1.00 70.23 N ATOM 0 H ARG A 55 6.350 1.433 5.315 1.00 72.44 H new ATOM 0 HA ARG A 55 7.532 3.974 5.106 1.00 62.44 H new ATOM 0 HB2 ARG A 55 5.623 2.714 3.720 1.00 0.21 H new ATOM 0 HB3 ARG A 55 4.540 3.496 4.854 1.00 0.21 H new ATOM 0 HG2 ARG A 55 4.640 4.913 2.928 1.00 15.14 H new ATOM 0 HG3 ARG A 55 5.557 5.725 4.182 1.00 15.14 H new ATOM 0 HD2 ARG A 55 7.685 4.857 3.204 1.00 24.41 H new ATOM 0 HD3 ARG A 55 6.781 4.008 1.967 1.00 24.41 H new ATOM 0 HE ARG A 55 6.071 6.800 1.956 1.00 50.31 H new ATOM 0 HH11 ARG A 55 8.614 4.581 0.973 1.00 53.31 H new ATOM 0 HH12 ARG A 55 9.208 5.681 -0.275 1.00 53.31 H new ATOM 0 HH21 ARG A 55 6.841 8.123 0.411 1.00 70.23 H new ATOM 0 HH22 ARG A 55 8.221 7.645 -0.583 1.00 70.23 H new ATOM 942 N ARG A 56 5.236 3.636 7.492 1.00 61.51 N ATOM 943 CA ARG A 56 4.707 4.192 8.751 1.00 5.20 C ATOM 944 C ARG A 56 5.853 4.346 9.778 1.00 62.40 C ATOM 945 O ARG A 56 5.906 5.326 10.514 1.00 51.32 O ATOM 946 CB ARG A 56 3.547 3.282 9.272 1.00 45.41 C ATOM 947 CG ARG A 56 2.709 3.827 10.463 1.00 41.33 C ATOM 948 CD ARG A 56 3.364 3.594 11.843 1.00 41.10 C ATOM 949 NE ARG A 56 2.562 4.125 12.947 1.00 52.33 N ATOM 950 CZ ARG A 56 2.836 3.973 14.228 1.00 12.05 C ATOM 951 NH1 ARG A 56 3.945 3.422 14.628 1.00 53.13 N ATOM 952 NH2 ARG A 56 1.987 4.399 15.100 1.00 1.11 N ATOM 0 H ARG A 56 4.851 2.721 7.257 1.00 61.51 H new ATOM 0 HA ARG A 56 4.293 5.186 8.585 1.00 5.20 H new ATOM 0 HB2 ARG A 56 2.869 3.087 8.441 1.00 45.41 H new ATOM 0 HB3 ARG A 56 3.974 2.323 9.567 1.00 45.41 H new ATOM 0 HG2 ARG A 56 2.548 4.896 10.323 1.00 41.33 H new ATOM 0 HG3 ARG A 56 1.728 3.353 10.452 1.00 41.33 H new ATOM 0 HD2 ARG A 56 3.517 2.525 11.992 1.00 41.10 H new ATOM 0 HD3 ARG A 56 4.348 4.062 11.857 1.00 41.10 H new ATOM 0 HE ARG A 56 1.724 4.655 12.706 1.00 52.33 H new ATOM 0 HH11 ARG A 56 4.628 3.095 13.944 1.00 53.13 H new ATOM 0 HH12 ARG A 56 4.132 3.317 15.625 1.00 53.13 H new ATOM 0 HH21 ARG A 56 1.122 4.844 14.794 1.00 1.11 H new ATOM 0 HH22 ARG A 56 2.181 4.291 16.096 1.00 1.11 H new