USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 280 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 45 GLN : amide:sc= 0.765 K(o=2.7,f=-5.6!) USER MOD Set 1.2: A 47 LYS NZ :NH3+ -160:sc= 1.93 (180deg=1.1) USER MOD Set 2.1: A 36 CYS SG : rot 169:sc= 0.471 USER MOD Set 2.2: A 39 CYS SG : rot -115:sc= -0.115 USER MOD Set 2.3: A 44 HIS : no HE2:sc= -1.35 X(o=-0.48,f=-0.95) USER MOD Set 2.4: A 49 CYS SG : rot 180:sc= 0.513 USER MOD Set 3.1: A 15 CYS SG : rot 169:sc= -1.63! USER MOD Set 3.2: A 17 ASN : amide:sc= 0.796 K(o=-2.1,f=-11!) USER MOD Set 3.3: A 18 CYS SG : rot -49:sc= 0.282 USER MOD Set 3.4: A 23 HIS : no HE2:sc= -2.8! X(o=-2.1!,f=-2.5) USER MOD Set 3.5: A 28 CYS SG : rot 94:sc= 0.683 USER MOD Set 3.6: A 33 LYS NZ :NH3+ -161:sc= 0.564 (180deg=-0.386) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.00891 USER MOD Single : A 27 ASN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -175:sc= 1.07 (180deg=1.03) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 172 N VAL A 13 7.391 23.128 11.615 1.00 0.00 N ATOM 173 CA VAL A 13 8.267 24.278 11.794 1.00 4.00 C ATOM 174 C VAL A 13 9.619 24.103 11.107 1.00 0.00 C ATOM 175 O VAL A 13 9.978 23.009 10.677 1.00 0.00 O ATOM 176 CB VAL A 13 8.479 24.513 13.298 1.00 0.00 C ATOM 177 CG1 VAL A 13 9.316 23.447 13.992 1.00 0.00 C ATOM 178 CG2 VAL A 13 9.129 25.846 13.617 1.00 0.00 C ATOM 0 HA VAL A 13 7.784 25.138 11.330 1.00 4.00 H new ATOM 0 HB VAL A 13 7.458 24.482 13.678 1.00 0.00 H new ATOM 0 HG11 VAL A 13 9.414 23.693 15.049 1.00 0.00 H new ATOM 0 HG12 VAL A 13 8.829 22.477 13.889 1.00 0.00 H new ATOM 0 HG13 VAL A 13 10.305 23.407 13.535 1.00 0.00 H new ATOM 0 HG21 VAL A 13 9.248 25.944 14.696 1.00 0.00 H new ATOM 0 HG22 VAL A 13 10.107 25.898 13.138 1.00 0.00 H new ATOM 0 HG23 VAL A 13 8.500 26.655 13.246 1.00 0.00 H new ATOM 188 N LYS A 14 10.342 25.225 11.053 1.00 0.00 N ATOM 189 CA LYS A 14 11.714 25.371 10.596 1.00 4.00 C ATOM 190 C LYS A 14 12.363 26.394 11.546 1.00 0.00 C ATOM 191 O LYS A 14 12.057 27.583 11.507 1.00 0.00 O ATOM 192 CB LYS A 14 11.828 25.678 9.095 1.00 0.00 C ATOM 193 CG LYS A 14 11.627 27.145 8.722 1.00 0.00 C ATOM 194 CD LYS A 14 11.516 27.287 7.196 1.00 0.00 C ATOM 195 CE LYS A 14 11.446 28.754 6.758 1.00 0.00 C ATOM 196 NZ LYS A 14 11.319 28.876 5.294 1.00 0.00 N ATOM 0 H LYS A 14 9.948 26.117 11.351 1.00 0.00 H new ATOM 0 HA LYS A 14 12.265 24.432 10.652 1.00 4.00 H new ATOM 0 HB2 LYS A 14 12.812 25.361 8.748 1.00 0.00 H new ATOM 0 HB3 LYS A 14 11.092 25.078 8.559 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.725 27.530 9.198 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.462 27.741 9.092 1.00 0.00 H new ATOM 0 HD2 LYS A 14 12.374 26.809 6.724 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.627 26.762 6.847 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.596 29.238 7.239 1.00 0.00 H new ATOM 0 HE3 LYS A 14 12.342 29.277 7.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.274 29.881 5.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 12.142 28.435 4.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.451 28.397 4.980 1.00 0.00 H new ATOM 210 N CYS A 15 13.197 25.888 12.456 1.00 0.00 N ATOM 211 CA CYS A 15 13.872 26.572 13.558 1.00 4.00 C ATOM 212 C CYS A 15 14.304 28.023 13.272 1.00 0.00 C ATOM 213 O CYS A 15 15.057 28.262 12.336 1.00 0.00 O ATOM 214 CB CYS A 15 15.064 25.682 13.957 1.00 0.00 C ATOM 215 SG CYS A 15 16.352 26.391 14.961 1.00 0.00 S ATOM 0 H CYS A 15 13.439 24.897 12.438 1.00 0.00 H new ATOM 0 HA CYS A 15 13.161 26.697 14.374 1.00 4.00 H new ATOM 0 HB2 CYS A 15 14.669 24.816 14.488 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.523 25.312 13.040 1.00 0.00 H new ATOM 0 HG CYS A 15 17.141 25.448 15.384 1.00 0.00 H new ATOM 220 N PHE A 16 13.877 29.008 14.084 1.00 0.00 N ATOM 221 CA PHE A 16 14.342 30.394 13.942 1.00 4.00 C ATOM 222 C PHE A 16 15.740 30.557 14.562 1.00 0.00 C ATOM 223 O PHE A 16 15.973 31.462 15.360 1.00 0.00 O ATOM 224 CB PHE A 16 13.351 31.408 14.555 1.00 0.00 C ATOM 225 CG PHE A 16 12.017 31.639 13.859 1.00 0.00 C ATOM 226 CD1 PHE A 16 11.904 31.589 12.454 1.00 0.00 C ATOM 227 CD2 PHE A 16 10.886 31.970 14.632 1.00 0.00 C ATOM 228 CE1 PHE A 16 10.667 31.835 11.836 1.00 0.00 C ATOM 229 CE2 PHE A 16 9.647 32.208 14.011 1.00 0.00 C ATOM 230 CZ PHE A 16 9.538 32.144 12.612 1.00 0.00 C ATOM 0 H PHE A 16 13.211 28.866 14.844 1.00 0.00 H new ATOM 0 HA PHE A 16 14.400 30.610 12.875 1.00 4.00 H new ATOM 0 HB2 PHE A 16 13.140 31.088 15.576 1.00 0.00 H new ATOM 0 HB3 PHE A 16 13.860 32.369 14.621 1.00 0.00 H new ATOM 0 HD1 PHE A 16 12.771 31.361 11.852 1.00 0.00 H new ATOM 0 HD2 PHE A 16 10.971 32.041 15.706 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.584 31.786 10.760 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.779 32.440 14.610 1.00 0.00 H new ATOM 0 HZ PHE A 16 8.588 32.332 12.134 1.00 0.00 H new ATOM 240 N ASN A 17 16.685 29.694 14.177 1.00 0.00 N ATOM 241 CA ASN A 17 18.071 29.752 14.603 1.00 4.00 C ATOM 242 C ASN A 17 18.935 29.069 13.544 1.00 0.00 C ATOM 243 O ASN A 17 19.476 29.744 12.671 1.00 0.00 O ATOM 244 CB ASN A 17 18.197 29.136 16.000 1.00 0.00 C ATOM 245 CG ASN A 17 19.597 29.189 16.584 1.00 0.00 C ATOM 246 OD1 ASN A 17 20.457 29.934 16.118 1.00 0.00 O ATOM 247 ND2 ASN A 17 19.809 28.366 17.611 1.00 0.00 N ATOM 0 H ASN A 17 16.493 28.918 13.543 1.00 0.00 H new ATOM 0 HA ASN A 17 18.426 30.779 14.689 1.00 4.00 H new ATOM 0 HB2 ASN A 17 17.515 29.653 16.675 1.00 0.00 H new ATOM 0 HB3 ASN A 17 17.874 28.096 15.956 1.00 0.00 H new ATOM 0 HD21 ASN A 17 20.726 28.331 18.055 1.00 0.00 H new ATOM 0 HD22 ASN A 17 19.054 27.772 17.952 1.00 0.00 H new ATOM 254 N CYS A 18 19.049 27.739 13.608 1.00 0.00 N ATOM 255 CA CYS A 18 19.748 26.942 12.620 1.00 4.00 C ATOM 256 C CYS A 18 18.869 26.713 11.385 1.00 0.00 C ATOM 257 O CYS A 18 19.410 26.609 10.285 1.00 0.00 O ATOM 258 CB CYS A 18 20.246 25.633 13.236 1.00 0.00 C ATOM 259 SG CYS A 18 19.072 24.256 13.263 1.00 0.00 S ATOM 0 H CYS A 18 18.648 27.185 14.365 1.00 0.00 H new ATOM 0 HA CYS A 18 20.628 27.490 12.284 1.00 4.00 H new ATOM 0 HB2 CYS A 18 21.133 25.314 12.689 1.00 0.00 H new ATOM 0 HB3 CYS A 18 20.559 25.835 14.260 1.00 0.00 H new ATOM 0 HG CYS A 18 17.938 24.662 13.752 1.00 0.00 H new ATOM 264 N GLY A 19 17.532 26.654 11.543 1.00 0.00 N ATOM 265 CA GLY A 19 16.652 26.541 10.380 1.00 4.00 C ATOM 266 C GLY A 19 16.378 25.110 9.945 1.00 0.00 C ATOM 267 O GLY A 19 15.953 24.903 8.809 1.00 0.00 O ATOM 0 H GLY A 19 17.054 26.682 12.444 1.00 0.00 H new ATOM 0 HA2 GLY A 19 15.704 27.028 10.607 1.00 4.00 H new ATOM 0 HA3 GLY A 19 17.098 27.084 9.546 1.00 4.00 H new ATOM 271 N LYS A 20 16.574 24.123 10.825 1.00 0.00 N ATOM 272 CA LYS A 20 16.220 22.754 10.518 1.00 4.00 C ATOM 273 C LYS A 20 14.746 22.558 10.787 1.00 0.00 C ATOM 274 O LYS A 20 14.127 23.296 11.551 1.00 0.00 O ATOM 275 CB LYS A 20 16.963 21.813 11.439 1.00 0.00 C ATOM 276 CG LYS A 20 18.435 21.722 11.104 1.00 0.00 C ATOM 277 CD LYS A 20 18.746 20.874 9.868 1.00 0.00 C ATOM 278 CE LYS A 20 20.264 20.728 9.718 1.00 0.00 C ATOM 279 NZ LYS A 20 20.627 20.035 8.472 1.00 0.00 N ATOM 0 H LYS A 20 16.976 24.257 11.753 1.00 0.00 H new ATOM 0 HA LYS A 20 16.469 22.552 9.476 1.00 4.00 H new ATOM 0 HB2 LYS A 20 16.848 22.150 12.469 1.00 0.00 H new ATOM 0 HB3 LYS A 20 16.517 20.820 11.377 1.00 0.00 H new ATOM 0 HG2 LYS A 20 18.823 22.728 10.947 1.00 0.00 H new ATOM 0 HG3 LYS A 20 18.966 21.305 11.960 1.00 0.00 H new ATOM 0 HD2 LYS A 20 18.283 19.892 9.962 1.00 0.00 H new ATOM 0 HD3 LYS A 20 18.325 21.341 8.978 1.00 0.00 H new ATOM 0 HE2 LYS A 20 20.727 21.715 9.733 1.00 0.00 H new ATOM 0 HE3 LYS A 20 20.662 20.176 10.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 21.662 19.956 8.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 20.206 19.084 8.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 20.270 20.575 7.658 1.00 0.00 H new ATOM 293 N GLU A 21 14.223 21.516 10.153 1.00 0.00 N ATOM 294 CA GLU A 21 12.810 21.194 10.203 1.00 4.00 C ATOM 295 C GLU A 21 12.515 20.231 11.345 1.00 0.00 C ATOM 296 O GLU A 21 13.369 19.446 11.755 1.00 0.00 O ATOM 297 CB GLU A 21 12.324 20.679 8.846 1.00 0.00 C ATOM 298 CG GLU A 21 12.143 21.859 7.885 1.00 0.00 C ATOM 299 CD GLU A 21 11.811 21.375 6.478 1.00 0.00 C ATOM 300 OE1 GLU A 21 10.660 20.923 6.290 1.00 0.00 O ATOM 301 OE2 GLU A 21 12.715 21.459 5.620 1.00 0.00 O ATOM 0 H GLU A 21 14.774 20.870 9.588 1.00 0.00 H new ATOM 0 HA GLU A 21 12.246 22.103 10.411 1.00 4.00 H new ATOM 0 HB2 GLU A 21 13.043 19.970 8.436 1.00 0.00 H new ATOM 0 HB3 GLU A 21 11.381 20.145 8.964 1.00 0.00 H new ATOM 0 HG2 GLU A 21 11.346 22.508 8.247 1.00 0.00 H new ATOM 0 HG3 GLU A 21 13.054 22.456 7.862 1.00 0.00 H new ATOM 308 N GLY A 22 11.291 20.326 11.867 1.00 0.00 N ATOM 309 CA GLY A 22 10.809 19.474 12.939 1.00 4.00 C ATOM 310 C GLY A 22 11.262 19.939 14.324 1.00 0.00 C ATOM 311 O GLY A 22 11.120 19.173 15.276 1.00 0.00 O ATOM 0 H GLY A 22 10.603 21.008 11.548 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.720 19.445 12.910 1.00 4.00 H new ATOM 0 HA3 GLY A 22 11.160 18.456 12.771 1.00 4.00 H new ATOM 315 N HIS A 23 11.790 21.169 14.464 1.00 0.00 N ATOM 316 CA HIS A 23 12.128 21.708 15.774 1.00 4.00 C ATOM 317 C HIS A 23 12.133 23.232 15.795 1.00 0.00 C ATOM 318 O HIS A 23 12.349 23.870 14.766 1.00 0.00 O ATOM 319 CB HIS A 23 13.425 21.147 16.375 1.00 0.00 C ATOM 320 CG HIS A 23 14.719 21.677 15.806 1.00 0.00 C ATOM 321 ND1 HIS A 23 15.573 20.941 15.017 1.00 0.00 N ATOM 322 CD2 HIS A 23 15.395 22.856 16.010 1.00 0.00 C ATOM 323 CE1 HIS A 23 16.662 21.707 14.831 1.00 0.00 C ATOM 324 NE2 HIS A 23 16.605 22.950 15.333 1.00 0.00 N ATOM 0 H HIS A 23 11.987 21.797 13.685 1.00 0.00 H new ATOM 0 HA HIS A 23 11.322 21.362 16.421 1.00 4.00 H new ATOM 0 HB2 HIS A 23 13.418 21.346 17.447 1.00 0.00 H new ATOM 0 HB3 HIS A 23 13.417 20.064 16.252 1.00 0.00 H new ATOM 0 HD1 HIS A 23 15.412 20.004 14.648 1.00 0.00 H new ATOM 0 HD2 HIS A 23 15.017 23.644 16.644 1.00 0.00 H new ATOM 0 HE1 HIS A 23 17.533 21.343 14.307 1.00 0.00 H new ATOM 332 N THR A 24 11.908 23.801 16.981 1.00 0.00 N ATOM 333 CA THR A 24 11.901 25.230 17.235 1.00 4.00 C ATOM 334 C THR A 24 13.243 25.634 17.839 1.00 0.00 C ATOM 335 O THR A 24 13.948 24.805 18.408 1.00 0.00 O ATOM 336 CB THR A 24 10.748 25.565 18.194 1.00 4.00 C ATOM 337 OG1 THR A 24 10.786 24.732 19.335 1.00 0.00 O ATOM 338 CG2 THR A 24 9.394 25.416 17.489 1.00 0.00 C ATOM 0 H THR A 24 11.719 23.251 17.819 1.00 0.00 H new ATOM 0 HA THR A 24 11.754 25.782 16.306 1.00 4.00 H new ATOM 0 HB THR A 24 10.869 26.601 18.511 1.00 4.00 H new ATOM 0 HG1 THR A 24 10.045 24.963 19.933 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.592 25.658 18.186 1.00 0.00 H new ATOM 0 HG22 THR A 24 9.351 26.094 16.637 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.276 24.390 17.142 1.00 0.00 H new ATOM 346 N ALA A 25 13.586 26.918 17.733 1.00 0.00 N ATOM 347 CA ALA A 25 14.836 27.470 18.235 1.00 4.00 C ATOM 348 C ALA A 25 15.068 27.174 19.724 1.00 0.00 C ATOM 349 O ALA A 25 16.220 27.108 20.147 1.00 0.00 O ATOM 350 CB ALA A 25 14.897 28.958 17.915 1.00 0.00 C ATOM 0 H ALA A 25 12.988 27.614 17.286 1.00 0.00 H new ATOM 0 HA ALA A 25 15.659 26.971 17.724 1.00 4.00 H new ATOM 0 HB1 ALA A 25 15.832 29.373 18.290 1.00 0.00 H new ATOM 0 HB2 ALA A 25 14.844 29.101 16.836 1.00 0.00 H new ATOM 0 HB3 ALA A 25 14.058 29.467 18.390 1.00 0.00 H new ATOM 356 N ARG A 26 14.003 26.979 20.519 1.00 0.00 N ATOM 357 CA ARG A 26 14.136 26.571 21.915 1.00 4.00 C ATOM 358 C ARG A 26 14.767 25.181 22.006 1.00 0.00 C ATOM 359 O ARG A 26 15.571 24.918 22.897 1.00 0.00 O ATOM 360 CB ARG A 26 12.770 26.484 22.615 1.00 0.00 C ATOM 361 CG ARG A 26 12.202 27.849 22.996 1.00 0.00 C ATOM 362 CD ARG A 26 11.155 27.738 24.111 1.00 0.00 C ATOM 363 NE ARG A 26 10.032 26.868 23.729 1.00 0.00 N ATOM 364 CZ ARG A 26 8.775 27.263 23.456 1.00 0.00 C ATOM 365 NH1 ARG A 26 8.430 28.559 23.418 1.00 0.00 N ATOM 366 NH2 ARG A 26 7.841 26.334 23.212 1.00 0.00 N ATOM 0 H ARG A 26 13.038 27.100 20.210 1.00 0.00 H new ATOM 0 HA ARG A 26 14.758 27.324 22.399 1.00 4.00 H new ATOM 0 HB2 ARG A 26 12.064 25.974 21.959 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.867 25.874 23.513 1.00 0.00 H new ATOM 0 HG2 ARG A 26 13.012 28.502 23.321 1.00 0.00 H new ATOM 0 HG3 ARG A 26 11.751 28.313 22.119 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.626 27.347 25.013 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.778 28.731 24.354 1.00 0.00 H new ATOM 0 HE ARG A 26 10.225 25.868 23.665 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.130 29.279 23.599 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.468 28.825 23.208 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.088 25.345 23.235 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.883 26.616 23.003 1.00 0.00 H new ATOM 380 N ASN A 27 14.329 24.287 21.114 1.00 0.00 N ATOM 381 CA ASN A 27 14.697 22.883 21.073 1.00 0.00 C ATOM 382 C ASN A 27 16.093 22.721 20.479 1.00 0.00 C ATOM 383 O ASN A 27 16.819 21.793 20.825 1.00 0.00 O ATOM 384 CB ASN A 27 13.676 22.165 20.183 1.00 0.00 C ATOM 385 CG ASN A 27 13.632 20.649 20.375 1.00 0.00 C ATOM 386 OD1 ASN A 27 14.418 20.075 21.125 1.00 0.00 O ATOM 387 ND2 ASN A 27 12.696 19.990 19.690 1.00 0.00 N ATOM 0 H ASN A 27 13.679 24.542 20.370 1.00 0.00 H new ATOM 0 HA ASN A 27 14.702 22.464 22.079 1.00 0.00 H new ATOM 0 HB2 ASN A 27 12.686 22.574 20.383 1.00 0.00 H new ATOM 0 HB3 ASN A 27 13.905 22.381 19.140 1.00 0.00 H new ATOM 0 HD21 ASN A 27 12.616 18.977 19.780 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.060 20.499 19.076 1.00 0.00 H new ATOM 394 N CYS A 28 16.431 23.622 19.550 1.00 0.00 N ATOM 395 CA CYS A 28 17.652 23.608 18.775 1.00 4.00 C ATOM 396 C CYS A 28 18.916 23.452 19.625 1.00 0.00 C ATOM 397 O CYS A 28 19.025 24.012 20.715 1.00 0.00 O ATOM 398 CB CYS A 28 17.738 24.876 17.953 1.00 0.00 C ATOM 399 SG CYS A 28 19.141 24.918 16.826 1.00 0.00 S ATOM 0 H CYS A 28 15.827 24.410 19.316 1.00 0.00 H new ATOM 0 HA CYS A 28 17.607 22.730 18.130 1.00 4.00 H new ATOM 0 HB2 CYS A 28 16.819 24.988 17.378 1.00 0.00 H new ATOM 0 HB3 CYS A 28 17.799 25.731 18.626 1.00 0.00 H new ATOM 0 HG CYS A 28 18.772 24.484 15.658 1.00 0.00 H new ATOM 404 N ARG A 29 19.875 22.702 19.076 1.00 0.00 N ATOM 405 CA ARG A 29 21.207 22.472 19.603 1.00 4.00 C ATOM 406 C ARG A 29 21.946 23.794 19.808 1.00 0.00 C ATOM 407 O ARG A 29 22.411 24.113 20.900 1.00 0.00 O ATOM 408 CB ARG A 29 21.970 21.643 18.568 1.00 0.00 C ATOM 409 CG ARG A 29 21.407 20.228 18.542 1.00 0.00 C ATOM 410 CD ARG A 29 21.788 19.467 17.265 1.00 0.00 C ATOM 411 NE ARG A 29 21.027 19.955 16.102 1.00 0.00 N ATOM 412 CZ ARG A 29 21.420 20.881 15.207 1.00 0.00 C ATOM 413 NH1 ARG A 29 22.662 21.389 15.219 1.00 0.00 N ATOM 414 NH2 ARG A 29 20.540 21.317 14.295 1.00 0.00 N ATOM 0 H ARG A 29 19.724 22.211 18.195 1.00 0.00 H new ATOM 0 HA ARG A 29 21.139 21.961 20.563 1.00 4.00 H new ATOM 0 HB2 ARG A 29 21.882 22.100 17.582 1.00 0.00 H new ATOM 0 HB3 ARG A 29 23.031 21.620 18.815 1.00 0.00 H new ATOM 0 HG2 ARG A 29 21.772 19.679 19.410 1.00 0.00 H new ATOM 0 HG3 ARG A 29 20.321 20.271 18.625 1.00 0.00 H new ATOM 0 HD2 ARG A 29 22.856 19.580 17.077 1.00 0.00 H new ATOM 0 HD3 ARG A 29 21.600 18.402 17.404 1.00 0.00 H new ATOM 0 HE ARG A 29 20.103 19.548 15.959 1.00 0.00 H new ATOM 0 HH11 ARG A 29 23.335 21.075 15.918 1.00 0.00 H new ATOM 0 HH12 ARG A 29 22.933 22.090 14.529 1.00 0.00 H new ATOM 0 HH21 ARG A 29 19.589 20.948 14.286 1.00 0.00 H new ATOM 0 HH22 ARG A 29 20.821 22.018 13.610 1.00 0.00 H new ATOM 428 N ALA A 30 22.067 24.528 18.700 1.00 0.00 N ATOM 429 CA ALA A 30 22.810 25.768 18.571 1.00 4.00 C ATOM 430 C ALA A 30 22.294 26.863 19.506 1.00 0.00 C ATOM 431 O ALA A 30 21.113 26.872 19.851 1.00 0.00 O ATOM 432 CB ALA A 30 22.698 26.257 17.126 1.00 0.00 C ATOM 0 H ALA A 30 21.622 24.252 17.825 1.00 0.00 H new ATOM 0 HA ALA A 30 23.845 25.565 18.845 1.00 4.00 H new ATOM 0 HB1 ALA A 30 23.252 27.189 17.013 1.00 0.00 H new ATOM 0 HB2 ALA A 30 23.112 25.505 16.454 1.00 0.00 H new ATOM 0 HB3 ALA A 30 21.650 26.426 16.879 1.00 0.00 H new ATOM 438 N PRO A 31 23.160 27.815 19.890 1.00 0.00 N ATOM 439 CA PRO A 31 22.760 28.965 20.674 1.00 4.00 C ATOM 440 C PRO A 31 21.960 29.897 19.773 1.00 0.00 C ATOM 441 O PRO A 31 22.100 29.869 18.552 1.00 0.00 O ATOM 442 CB PRO A 31 24.046 29.622 21.166 1.00 0.00 C ATOM 443 CG PRO A 31 25.092 29.198 20.133 1.00 0.00 C ATOM 444 CD PRO A 31 24.572 27.878 19.558 1.00 0.00 C ATOM 0 HA PRO A 31 22.134 28.703 21.527 1.00 4.00 H new ATOM 0 HB2 PRO A 31 23.948 30.707 21.214 1.00 0.00 H new ATOM 0 HB3 PRO A 31 24.311 29.281 22.167 1.00 0.00 H new ATOM 0 HG2 PRO A 31 25.204 29.951 19.353 1.00 0.00 H new ATOM 0 HG3 PRO A 31 26.071 29.069 20.594 1.00 0.00 H new ATOM 0 HD2 PRO A 31 24.719 27.840 18.479 1.00 0.00 H new ATOM 0 HD3 PRO A 31 25.109 27.030 19.983 1.00 0.00 H new ATOM 452 N ARG A 32 21.125 30.730 20.390 1.00 0.00 N ATOM 453 CA ARG A 32 20.203 31.601 19.682 1.00 4.00 C ATOM 454 C ARG A 32 20.855 32.951 19.370 1.00 0.00 C ATOM 455 O ARG A 32 21.976 33.237 19.790 1.00 0.00 O ATOM 456 CB ARG A 32 18.921 31.743 20.517 1.00 0.00 C ATOM 457 CG ARG A 32 18.153 30.411 20.500 1.00 0.00 C ATOM 458 CD ARG A 32 16.841 30.475 21.290 1.00 0.00 C ATOM 459 NE ARG A 32 17.017 30.253 22.734 1.00 0.00 N ATOM 460 CZ ARG A 32 17.171 29.053 23.325 1.00 0.00 C ATOM 461 NH1 ARG A 32 17.376 27.942 22.602 1.00 0.00 N ATOM 462 NH2 ARG A 32 17.107 28.950 24.659 1.00 0.00 N ATOM 0 H ARG A 32 21.072 30.817 21.405 1.00 0.00 H new ATOM 0 HA ARG A 32 19.940 31.165 18.718 1.00 4.00 H new ATOM 0 HB2 ARG A 32 19.169 32.020 21.542 1.00 0.00 H new ATOM 0 HB3 ARG A 32 18.297 32.541 20.114 1.00 0.00 H new ATOM 0 HG2 ARG A 32 17.938 30.133 19.468 1.00 0.00 H new ATOM 0 HG3 ARG A 32 18.785 29.626 20.916 1.00 0.00 H new ATOM 0 HD2 ARG A 32 16.378 31.449 21.133 1.00 0.00 H new ATOM 0 HD3 ARG A 32 16.152 29.728 20.896 1.00 0.00 H new ATOM 0 HE ARG A 32 17.023 31.076 23.337 1.00 0.00 H new ATOM 0 HH11 ARG A 32 17.418 27.996 21.584 1.00 0.00 H new ATOM 0 HH12 ARG A 32 17.490 27.043 23.070 1.00 0.00 H new ATOM 0 HH21 ARG A 32 16.942 29.781 25.227 1.00 0.00 H new ATOM 0 HH22 ARG A 32 17.224 28.041 25.106 1.00 0.00 H new ATOM 476 N LYS A 33 20.132 33.781 18.613 1.00 0.00 N ATOM 477 CA LYS A 33 20.583 35.062 18.105 1.00 4.00 C ATOM 478 C LYS A 33 20.262 36.167 19.112 1.00 0.00 C ATOM 479 O LYS A 33 19.643 35.909 20.144 1.00 0.00 O ATOM 480 CB LYS A 33 19.843 35.324 16.789 1.00 0.00 C ATOM 481 CG LYS A 33 19.942 34.171 15.779 1.00 0.00 C ATOM 482 CD LYS A 33 21.400 33.795 15.479 1.00 0.00 C ATOM 483 CE LYS A 33 21.565 33.126 14.110 1.00 0.00 C ATOM 484 NZ LYS A 33 20.740 31.915 13.990 1.00 0.00 N ATOM 0 H LYS A 33 19.177 33.561 18.330 1.00 0.00 H new ATOM 0 HA LYS A 33 21.661 35.051 17.944 1.00 4.00 H new ATOM 0 HB2 LYS A 33 18.792 35.514 17.006 1.00 0.00 H new ATOM 0 HB3 LYS A 33 20.243 36.229 16.332 1.00 0.00 H new ATOM 0 HG2 LYS A 33 19.416 33.300 16.170 1.00 0.00 H new ATOM 0 HG3 LYS A 33 19.443 34.456 14.853 1.00 0.00 H new ATOM 0 HD2 LYS A 33 22.018 34.692 15.518 1.00 0.00 H new ATOM 0 HD3 LYS A 33 21.765 33.122 16.255 1.00 0.00 H new ATOM 0 HE2 LYS A 33 21.291 33.831 13.326 1.00 0.00 H new ATOM 0 HE3 LYS A 33 22.613 32.869 13.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 21.102 31.324 13.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 20.778 31.379 14.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 19.756 32.184 13.790 1.00 0.00 H new ATOM 498 N LYS A 34 20.677 37.400 18.800 1.00 0.00 N ATOM 499 CA LYS A 34 20.409 38.578 19.599 1.00 4.00 C ATOM 500 C LYS A 34 19.151 39.314 19.139 1.00 0.00 C ATOM 501 O LYS A 34 18.596 39.023 18.079 1.00 0.00 O ATOM 502 CB LYS A 34 21.630 39.496 19.594 1.00 0.00 C ATOM 503 CG LYS A 34 21.984 40.082 18.221 1.00 0.00 C ATOM 504 CD LYS A 34 23.093 41.140 18.335 1.00 0.00 C ATOM 505 CE LYS A 34 24.438 40.527 18.749 1.00 0.00 C ATOM 506 NZ LYS A 34 25.500 41.545 18.793 1.00 0.00 N ATOM 0 H LYS A 34 21.222 37.600 17.961 1.00 0.00 H new ATOM 0 HA LYS A 34 20.216 38.256 20.622 1.00 4.00 H new ATOM 0 HB2 LYS A 34 21.454 40.316 20.290 1.00 0.00 H new ATOM 0 HB3 LYS A 34 22.489 38.939 19.969 1.00 0.00 H new ATOM 0 HG2 LYS A 34 22.308 39.283 17.555 1.00 0.00 H new ATOM 0 HG3 LYS A 34 21.096 40.529 17.774 1.00 0.00 H new ATOM 0 HD2 LYS A 34 23.207 41.649 17.378 1.00 0.00 H new ATOM 0 HD3 LYS A 34 22.799 41.895 19.065 1.00 0.00 H new ATOM 0 HE2 LYS A 34 24.340 40.058 19.728 1.00 0.00 H new ATOM 0 HE3 LYS A 34 24.714 39.741 18.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 26.396 41.100 19.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 25.609 41.974 17.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 25.247 42.281 19.482 1.00 0.00 H new ATOM 520 N GLY A 35 18.747 40.287 19.964 1.00 0.00 N ATOM 521 CA GLY A 35 17.594 41.168 19.793 1.00 4.00 C ATOM 522 C GLY A 35 16.371 40.453 19.223 1.00 0.00 C ATOM 523 O GLY A 35 16.062 39.336 19.621 1.00 0.00 O ATOM 0 H GLY A 35 19.254 40.490 20.826 1.00 0.00 H new ATOM 0 HA2 GLY A 35 17.334 41.607 20.756 1.00 4.00 H new ATOM 0 HA3 GLY A 35 17.868 41.990 19.131 1.00 4.00 H new ATOM 527 N CYS A 36 15.697 41.097 18.270 1.00 0.00 N ATOM 528 CA CYS A 36 14.574 40.565 17.514 1.00 4.00 C ATOM 529 C CYS A 36 15.085 39.723 16.337 1.00 0.00 C ATOM 530 O CYS A 36 16.171 39.973 15.823 1.00 0.00 O ATOM 531 CB CYS A 36 13.702 41.748 17.071 1.00 0.00 C ATOM 532 SG CYS A 36 12.204 41.417 16.134 1.00 0.00 S ATOM 0 H CYS A 36 15.935 42.050 17.994 1.00 0.00 H new ATOM 0 HA CYS A 36 13.964 39.897 18.123 1.00 4.00 H new ATOM 0 HB2 CYS A 36 13.416 42.301 17.966 1.00 0.00 H new ATOM 0 HB3 CYS A 36 14.326 42.412 16.472 1.00 0.00 H new ATOM 0 HG CYS A 36 11.493 42.502 16.055 1.00 0.00 H new ATOM 537 N TRP A 37 14.318 38.701 15.937 1.00 0.00 N ATOM 538 CA TRP A 37 14.589 37.862 14.774 1.00 4.00 C ATOM 539 C TRP A 37 13.977 38.519 13.539 1.00 0.00 C ATOM 540 O TRP A 37 14.564 38.470 12.461 1.00 0.00 O ATOM 541 CB TRP A 37 14.010 36.443 14.959 1.00 0.00 C ATOM 542 CG TRP A 37 14.788 35.458 15.790 1.00 0.00 C ATOM 543 CD1 TRP A 37 16.137 35.348 15.819 1.00 0.00 C ATOM 544 CD2 TRP A 37 14.294 34.420 16.702 1.00 0.00 C ATOM 545 NE1 TRP A 37 16.512 34.332 16.668 1.00 0.00 N ATOM 546 CE2 TRP A 37 15.418 33.739 17.257 1.00 0.00 C ATOM 547 CE3 TRP A 37 13.017 33.990 17.138 1.00 0.00 C ATOM 548 CZ2 TRP A 37 15.289 32.693 18.183 1.00 0.00 C ATOM 549 CZ3 TRP A 37 12.876 32.963 18.096 1.00 0.00 C ATOM 550 CH2 TRP A 37 14.007 32.291 18.580 1.00 0.00 C ATOM 0 H TRP A 37 13.468 38.431 16.432 1.00 0.00 H new ATOM 0 HA TRP A 37 15.668 37.766 14.653 1.00 4.00 H new ATOM 0 HB2 TRP A 37 13.019 36.543 15.403 1.00 0.00 H new ATOM 0 HB3 TRP A 37 13.873 36.008 13.969 1.00 0.00 H new ATOM 0 HD1 TRP A 37 16.820 35.968 15.257 1.00 0.00 H new ATOM 0 HE1 TRP A 37 17.478 34.054 16.839 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.133 34.457 16.729 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 16.165 32.205 18.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 11.894 32.694 18.457 1.00 0.00 H new ATOM 0 HH2 TRP A 37 13.890 31.461 19.261 1.00 0.00 H new ATOM 561 N LYS A 38 12.789 39.114 13.698 1.00 0.00 N ATOM 562 CA LYS A 38 12.021 39.688 12.606 1.00 4.00 C ATOM 563 C LYS A 38 12.745 40.859 11.952 1.00 0.00 C ATOM 564 O LYS A 38 13.067 40.805 10.766 1.00 0.00 O ATOM 565 CB LYS A 38 10.628 40.077 13.116 1.00 0.00 C ATOM 566 CG LYS A 38 9.638 40.283 11.961 1.00 0.00 C ATOM 567 CD LYS A 38 8.182 40.198 12.440 1.00 0.00 C ATOM 568 CE LYS A 38 7.868 41.254 13.502 1.00 0.00 C ATOM 569 NZ LYS A 38 6.450 41.227 13.893 1.00 0.00 N ATOM 0 H LYS A 38 12.334 39.208 14.606 1.00 0.00 H new ATOM 0 HA LYS A 38 11.907 38.938 11.823 1.00 4.00 H new ATOM 0 HB2 LYS A 38 10.254 39.299 13.782 1.00 0.00 H new ATOM 0 HB3 LYS A 38 10.698 40.993 13.703 1.00 0.00 H new ATOM 0 HG2 LYS A 38 9.813 41.255 11.500 1.00 0.00 H new ATOM 0 HG3 LYS A 38 9.813 39.530 11.193 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.512 40.328 11.590 1.00 0.00 H new ATOM 0 HD3 LYS A 38 7.991 39.205 12.848 1.00 0.00 H new ATOM 0 HE2 LYS A 38 8.491 41.084 14.380 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.121 42.242 13.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.275 41.956 14.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.857 41.414 13.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 6.215 40.292 14.282 1.00 0.00 H new ATOM 583 N CYS A 39 12.972 41.919 12.729 1.00 0.00 N ATOM 584 CA CYS A 39 13.560 43.158 12.280 1.00 4.00 C ATOM 585 C CYS A 39 15.040 43.229 12.656 1.00 0.00 C ATOM 586 O CYS A 39 15.848 43.598 11.805 1.00 0.00 O ATOM 587 CB CYS A 39 12.735 44.325 12.820 1.00 0.00 C ATOM 588 SG CYS A 39 12.943 44.810 14.549 1.00 0.00 S ATOM 0 H CYS A 39 12.739 41.927 13.722 1.00 0.00 H new ATOM 0 HA CYS A 39 13.535 43.216 11.192 1.00 4.00 H new ATOM 0 HB2 CYS A 39 12.954 45.197 12.204 1.00 0.00 H new ATOM 0 HB3 CYS A 39 11.683 44.084 12.669 1.00 0.00 H new ATOM 0 HG CYS A 39 11.837 44.592 15.197 1.00 0.00 H new ATOM 593 N GLY A 40 15.399 42.860 13.900 1.00 0.00 N ATOM 594 CA GLY A 40 16.789 42.821 14.342 1.00 4.00 C ATOM 595 C GLY A 40 17.060 43.648 15.599 1.00 0.00 C ATOM 596 O GLY A 40 18.164 43.573 16.136 1.00 0.00 O ATOM 0 H GLY A 40 14.730 42.583 14.618 1.00 0.00 H new ATOM 0 HA2 GLY A 40 17.071 41.785 14.532 1.00 4.00 H new ATOM 0 HA3 GLY A 40 17.427 43.183 13.536 1.00 4.00 H new ATOM 600 N LYS A 41 16.092 44.444 16.069 1.00 0.00 N ATOM 601 CA LYS A 41 16.273 45.352 17.176 1.00 4.00 C ATOM 602 C LYS A 41 16.099 44.644 18.503 1.00 0.00 C ATOM 603 O LYS A 41 15.251 43.773 18.650 1.00 0.00 O ATOM 604 CB LYS A 41 15.240 46.466 17.056 1.00 0.00 C ATOM 605 CG LYS A 41 15.886 47.812 16.797 1.00 0.00 C ATOM 606 CD LYS A 41 16.368 48.452 18.107 1.00 0.00 C ATOM 607 CE LYS A 41 17.431 49.527 17.866 1.00 0.00 C ATOM 608 NZ LYS A 41 18.716 48.930 17.462 1.00 0.00 N ATOM 0 H LYS A 41 15.151 44.465 15.675 1.00 0.00 H new ATOM 0 HA LYS A 41 17.285 45.755 17.142 1.00 4.00 H new ATOM 0 HB2 LYS A 41 14.548 46.234 16.246 1.00 0.00 H new ATOM 0 HB3 LYS A 41 14.652 46.516 17.973 1.00 0.00 H new ATOM 0 HG2 LYS A 41 16.728 47.690 16.116 1.00 0.00 H new ATOM 0 HG3 LYS A 41 15.172 48.473 16.306 1.00 0.00 H new ATOM 0 HD2 LYS A 41 15.519 48.893 18.628 1.00 0.00 H new ATOM 0 HD3 LYS A 41 16.776 47.679 18.759 1.00 0.00 H new ATOM 0 HE2 LYS A 41 17.088 50.214 17.092 1.00 0.00 H new ATOM 0 HE3 LYS A 41 17.570 50.114 18.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 19.437 49.676 17.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 19.012 48.230 18.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 18.607 48.462 16.540 1.00 0.00 H new ATOM 622 N GLU A 42 16.905 45.057 19.474 1.00 0.00 N ATOM 623 CA GLU A 42 16.918 44.487 20.806 1.00 4.00 C ATOM 624 C GLU A 42 15.977 45.260 21.727 1.00 0.00 C ATOM 625 O GLU A 42 15.349 46.237 21.318 1.00 0.00 O ATOM 626 CB GLU A 42 18.355 44.329 21.337 1.00 0.00 C ATOM 627 CG GLU A 42 19.419 45.195 20.657 1.00 0.00 C ATOM 628 CD GLU A 42 19.160 46.691 20.805 1.00 0.00 C ATOM 629 OE1 GLU A 42 18.972 47.132 21.959 1.00 0.00 O ATOM 630 OE2 GLU A 42 19.142 47.364 19.750 1.00 0.00 O ATOM 0 H GLU A 42 17.579 45.812 19.350 1.00 0.00 H new ATOM 0 HA GLU A 42 16.526 43.471 20.769 1.00 4.00 H new ATOM 0 HB2 GLU A 42 18.355 44.558 22.403 1.00 0.00 H new ATOM 0 HB3 GLU A 42 18.646 43.284 21.236 1.00 0.00 H new ATOM 0 HG2 GLU A 42 20.395 44.958 21.080 1.00 0.00 H new ATOM 0 HG3 GLU A 42 19.461 44.943 19.597 1.00 0.00 H new ATOM 637 N GLY A 43 15.835 44.769 22.962 1.00 0.00 N ATOM 638 CA GLY A 43 14.896 45.293 23.941 1.00 4.00 C ATOM 639 C GLY A 43 13.624 44.450 23.874 1.00 0.00 C ATOM 640 O GLY A 43 13.162 43.945 24.895 1.00 0.00 O ATOM 0 H GLY A 43 16.383 43.982 23.309 1.00 0.00 H new ATOM 0 HA2 GLY A 43 15.327 45.254 24.941 1.00 4.00 H new ATOM 0 HA3 GLY A 43 14.671 46.339 23.732 1.00 4.00 H new ATOM 644 N HIS A 44 13.092 44.278 22.656 1.00 0.00 N ATOM 645 CA HIS A 44 11.949 43.426 22.361 1.00 4.00 C ATOM 646 C HIS A 44 12.387 42.147 21.635 1.00 0.00 C ATOM 647 O HIS A 44 13.578 41.915 21.426 1.00 0.00 O ATOM 648 CB HIS A 44 10.925 44.204 21.525 1.00 0.00 C ATOM 649 CG HIS A 44 11.373 44.504 20.120 1.00 0.00 C ATOM 650 ND1 HIS A 44 12.043 45.636 19.715 1.00 0.00 N ATOM 651 CD2 HIS A 44 11.229 43.788 18.967 1.00 0.00 C ATOM 652 CE1 HIS A 44 12.192 45.525 18.380 1.00 0.00 C ATOM 653 NE2 HIS A 44 11.711 44.399 17.826 1.00 0.00 N ATOM 0 H HIS A 44 13.462 44.746 21.829 1.00 0.00 H new ATOM 0 HA HIS A 44 11.485 43.128 23.301 1.00 4.00 H new ATOM 0 HB2 HIS A 44 9.998 43.633 21.484 1.00 0.00 H new ATOM 0 HB3 HIS A 44 10.699 45.143 22.030 1.00 0.00 H new ATOM 0 HD1 HIS A 44 12.362 46.404 20.306 1.00 0.00 H new ATOM 0 HD2 HIS A 44 10.770 42.811 18.948 1.00 0.00 H new ATOM 0 HE1 HIS A 44 12.669 46.294 17.791 1.00 0.00 H new ATOM 661 N GLN A 45 11.401 41.343 21.225 1.00 0.00 N ATOM 662 CA GLN A 45 11.559 40.138 20.426 1.00 4.00 C ATOM 663 C GLN A 45 10.399 40.057 19.420 1.00 0.00 C ATOM 664 O GLN A 45 9.493 40.882 19.472 1.00 0.00 O ATOM 665 CB GLN A 45 11.713 38.931 21.355 1.00 0.00 C ATOM 666 CG GLN A 45 10.382 38.285 21.733 1.00 0.00 C ATOM 667 CD GLN A 45 10.452 37.538 23.065 1.00 0.00 C ATOM 668 OE1 GLN A 45 9.525 37.613 23.870 1.00 0.00 O ATOM 669 NE2 GLN A 45 11.549 36.820 23.313 1.00 0.00 N ATOM 0 H GLN A 45 10.425 41.530 21.456 1.00 0.00 H new ATOM 0 HA GLN A 45 12.469 40.153 19.827 1.00 4.00 H new ATOM 0 HB2 GLN A 45 12.345 38.187 20.871 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.228 39.244 22.263 1.00 0.00 H new ATOM 0 HG2 GLN A 45 9.612 39.054 21.791 1.00 0.00 H new ATOM 0 HG3 GLN A 45 10.082 37.592 20.947 1.00 0.00 H new ATOM 0 HE21 GLN A 45 12.299 36.780 22.623 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.638 36.311 24.193 1.00 0.00 H new ATOM 678 N MET A 46 10.403 39.063 18.529 1.00 0.00 N ATOM 679 CA MET A 46 9.449 38.923 17.421 1.00 4.00 C ATOM 680 C MET A 46 7.959 39.032 17.772 1.00 0.00 C ATOM 681 O MET A 46 7.175 39.446 16.918 1.00 0.00 O ATOM 682 CB MET A 46 9.766 37.671 16.587 1.00 0.00 C ATOM 683 CG MET A 46 9.673 36.329 17.321 1.00 0.00 C ATOM 684 SD MET A 46 8.009 35.724 17.715 1.00 0.00 S ATOM 685 CE MET A 46 8.325 33.937 17.752 1.00 0.00 C ATOM 0 H MET A 46 11.090 38.310 18.557 1.00 0.00 H new ATOM 0 HA MET A 46 9.608 39.815 16.815 1.00 4.00 H new ATOM 0 HB2 MET A 46 9.085 37.644 15.736 1.00 0.00 H new ATOM 0 HB3 MET A 46 10.774 37.773 16.185 1.00 0.00 H new ATOM 0 HG2 MET A 46 10.173 35.575 16.714 1.00 0.00 H new ATOM 0 HG3 MET A 46 10.233 36.412 18.252 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.400 33.409 17.982 1.00 0.00 H new ATOM 0 HE2 MET A 46 8.696 33.613 16.780 1.00 0.00 H new ATOM 0 HE3 MET A 46 9.070 33.715 18.516 1.00 0.00 H new ATOM 695 N LYS A 47 7.559 38.677 18.998 1.00 0.00 N ATOM 696 CA LYS A 47 6.159 38.730 19.419 1.00 4.00 C ATOM 697 C LYS A 47 5.825 40.201 19.669 1.00 0.00 C ATOM 698 O LYS A 47 4.824 40.723 19.182 1.00 0.00 O ATOM 699 CB LYS A 47 5.877 37.928 20.696 1.00 0.00 C ATOM 700 CG LYS A 47 7.088 37.250 21.344 1.00 0.00 C ATOM 701 CD LYS A 47 6.712 36.233 22.431 1.00 0.00 C ATOM 702 CE LYS A 47 5.954 36.844 23.619 1.00 0.00 C ATOM 703 NZ LYS A 47 6.714 37.924 24.274 1.00 0.00 N ATOM 0 H LYS A 47 8.196 38.346 19.723 1.00 0.00 H new ATOM 0 HA LYS A 47 5.546 38.284 18.636 1.00 4.00 H new ATOM 0 HB2 LYS A 47 5.425 38.596 21.429 1.00 0.00 H new ATOM 0 HB3 LYS A 47 5.137 37.162 20.464 1.00 0.00 H new ATOM 0 HG2 LYS A 47 7.669 36.746 20.571 1.00 0.00 H new ATOM 0 HG3 LYS A 47 7.732 38.014 21.780 1.00 0.00 H new ATOM 0 HD2 LYS A 47 6.099 35.450 21.985 1.00 0.00 H new ATOM 0 HD3 LYS A 47 7.621 35.756 22.799 1.00 0.00 H new ATOM 0 HE2 LYS A 47 4.997 37.235 23.274 1.00 0.00 H new ATOM 0 HE3 LYS A 47 5.736 36.063 24.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 6.347 38.073 25.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 7.719 37.661 24.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 6.613 38.802 23.725 1.00 0.00 H new ATOM 717 N ASP A 48 6.691 40.837 20.462 1.00 0.00 N ATOM 718 CA ASP A 48 6.575 42.202 20.954 1.00 4.00 C ATOM 719 C ASP A 48 6.846 43.238 19.864 1.00 0.00 C ATOM 720 O ASP A 48 6.362 44.365 19.959 1.00 0.00 O ATOM 721 CB ASP A 48 7.604 42.369 22.071 1.00 0.00 C ATOM 722 CG ASP A 48 7.236 41.562 23.310 1.00 0.00 C ATOM 723 OD1 ASP A 48 7.538 40.348 23.297 1.00 0.00 O ATOM 724 OD2 ASP A 48 6.655 42.160 24.241 1.00 0.00 O ATOM 0 H ASP A 48 7.541 40.381 20.795 1.00 0.00 H new ATOM 0 HA ASP A 48 5.556 42.367 21.305 1.00 4.00 H new ATOM 0 HB2 ASP A 48 8.584 42.055 21.711 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.684 43.423 22.335 1.00 0.00 H new ATOM 729 N CYS A 49 7.651 42.865 18.861 1.00 0.00 N ATOM 730 CA CYS A 49 8.117 43.730 17.792 1.00 4.00 C ATOM 731 C CYS A 49 6.980 44.523 17.157 1.00 0.00 C ATOM 732 O CYS A 49 5.920 43.982 16.846 1.00 0.00 O ATOM 733 CB CYS A 49 8.824 42.896 16.727 1.00 0.00 C ATOM 734 SG CYS A 49 9.448 43.802 15.285 1.00 0.00 S ATOM 0 H CYS A 49 8.005 41.912 18.777 1.00 0.00 H new ATOM 0 HA CYS A 49 8.813 44.447 18.228 1.00 4.00 H new ATOM 0 HB2 CYS A 49 9.662 42.380 17.196 1.00 0.00 H new ATOM 0 HB3 CYS A 49 8.133 42.129 16.377 1.00 0.00 H new ATOM 0 HG CYS A 49 10.025 42.972 14.467 1.00 0.00 H new