USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 368 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 Single : A 11 GLN :FLIP amide:sc= 0 F(o=-0.98,f=0) USER MOD Single : A 15 LYS NZ :NH3+ -125:sc= -0.095 (180deg=-0.553) USER MOD Single : A 16 LYS NZ :NH3+ 170:sc=-0.00609 (180deg=-0.118) USER MOD Single : A 21 HIS : no HE2:sc= -1.37 K(o=-1.4,f=-3.1!) USER MOD Single : A 22 LYS NZ :NH3+ -163:sc= 1.33 (180deg=1.11) USER MOD Single : A 23 SER OG : rot 72:sc= 0.943 USER MOD Single : A 25 SER OG : rot 180:sc= 0.0281 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -164:sc= -0.0524 (180deg=-0.306) USER MOD Single : A 35 LYS NZ :NH3+ -156:sc= 1.21 (180deg=0.885) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN :FLIP amide:sc= -0.0372 F(o=-0.78,f=-0.037) USER MOD Single : A 43 THR OG1 : rot 120:sc= 0.649 USER MOD Single : A 47 LYS NZ :NH3+ -170:sc=-0.00398 (180deg=-0.232) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 HIS : no HD1:sc= -0.192 K(o=-0.19,f=-0.79) USER MOD Single : A 51 HIS : no HD1:sc= -0.0681 X(o=-0.068,f=-0.00054) USER MOD ----------------------------------------------------------------- ATOM 148 N GLN A 11 55.069 1.036 -4.413 1.00 0.00 N ATOM 149 CA GLN A 11 55.583 0.493 -3.169 1.00 0.00 C ATOM 150 C GLN A 11 55.154 1.377 -2.005 1.00 0.00 C ATOM 151 O GLN A 11 54.772 0.884 -0.938 1.00 0.00 O ATOM 152 CB GLN A 11 57.109 0.379 -3.218 1.00 0.00 C ATOM 153 CG GLN A 11 57.715 -0.291 -1.992 1.00 0.00 C ATOM 154 CD GLN A 11 59.224 -0.409 -2.061 1.00 0.00 C ATOM 155 OE1 GLN A 11 59.866 0.537 -2.709 1.00 0.00 O flip ATOM 156 NE2 GLN A 11 59.807 -1.351 -1.524 1.00 0.00 N flip ATOM 0 HA GLN A 11 55.173 -0.507 -3.027 1.00 0.00 H new ATOM 0 HB2 GLN A 11 57.394 -0.185 -4.106 1.00 0.00 H new ATOM 0 HB3 GLN A 11 57.535 1.377 -3.323 1.00 0.00 H new ATOM 0 HG2 GLN A 11 57.442 0.277 -1.103 1.00 0.00 H new ATOM 0 HG3 GLN A 11 57.284 -1.286 -1.879 1.00 0.00 H new ATOM 0 HE21 GLN A 11 59.273 -2.066 -1.030 1.00 0.00 H new ATOM 0 HE22 GLN A 11 60.824 -1.416 -1.573 1.00 0.00 H new ATOM 165 N ASP A 12 55.203 2.686 -2.231 1.00 0.00 N ATOM 166 CA ASP A 12 54.803 3.664 -1.227 1.00 0.00 C ATOM 167 C ASP A 12 53.324 3.564 -0.920 1.00 0.00 C ATOM 168 O ASP A 12 52.937 3.423 0.236 1.00 0.00 O ATOM 169 CB ASP A 12 55.125 5.089 -1.685 1.00 0.00 C ATOM 170 CG ASP A 12 56.571 5.467 -1.477 1.00 0.00 C ATOM 171 OD1 ASP A 12 56.927 5.892 -0.352 1.00 0.00 O ATOM 172 OD2 ASP A 12 57.361 5.354 -2.433 1.00 0.00 O ATOM 0 H ASP A 12 55.519 3.096 -3.110 1.00 0.00 H new ATOM 0 HA ASP A 12 55.370 3.441 -0.323 1.00 0.00 H new ATOM 0 HB2 ASP A 12 54.878 5.189 -2.742 1.00 0.00 H new ATOM 0 HB3 ASP A 12 54.491 5.790 -1.142 1.00 0.00 H new ATOM 177 N LEU A 13 52.498 3.626 -1.964 1.00 0.00 N ATOM 178 CA LEU A 13 51.047 3.593 -1.799 1.00 0.00 C ATOM 179 C LEU A 13 50.605 2.334 -1.067 1.00 0.00 C ATOM 180 O LEU A 13 49.814 2.407 -0.135 1.00 0.00 O ATOM 181 CB LEU A 13 50.339 3.718 -3.167 1.00 0.00 C ATOM 182 CG LEU A 13 48.803 3.874 -3.138 1.00 0.00 C ATOM 183 CD1 LEU A 13 48.327 4.619 -4.373 1.00 0.00 C ATOM 184 CD2 LEU A 13 48.116 2.513 -3.064 1.00 0.00 C ATOM 0 H LEU A 13 52.810 3.699 -2.932 1.00 0.00 H new ATOM 0 HA LEU A 13 50.758 4.448 -1.188 1.00 0.00 H new ATOM 0 HB2 LEU A 13 50.759 4.577 -3.691 1.00 0.00 H new ATOM 0 HB3 LEU A 13 50.581 2.835 -3.758 1.00 0.00 H new ATOM 0 HG LEU A 13 48.540 4.445 -2.247 1.00 0.00 H new ATOM 0 HD11 LEU A 13 47.242 4.722 -4.340 1.00 0.00 H new ATOM 0 HD12 LEU A 13 48.785 5.608 -4.401 1.00 0.00 H new ATOM 0 HD13 LEU A 13 48.612 4.062 -5.266 1.00 0.00 H new ATOM 0 HD21 LEU A 13 47.035 2.652 -3.045 1.00 0.00 H new ATOM 0 HD22 LEU A 13 48.390 1.919 -3.936 1.00 0.00 H new ATOM 0 HD23 LEU A 13 48.431 1.995 -2.158 1.00 0.00 H new ATOM 196 N ARG A 14 51.136 1.187 -1.477 1.00 0.00 N ATOM 197 CA ARG A 14 50.776 -0.088 -0.861 1.00 0.00 C ATOM 198 C ARG A 14 51.148 -0.111 0.626 1.00 0.00 C ATOM 199 O ARG A 14 50.411 -0.645 1.453 1.00 0.00 O ATOM 200 CB ARG A 14 51.439 -1.249 -1.606 1.00 0.00 C ATOM 201 CG ARG A 14 51.099 -2.626 -1.051 1.00 0.00 C ATOM 202 CD ARG A 14 51.642 -3.728 -1.945 1.00 0.00 C ATOM 203 NE ARG A 14 53.082 -3.595 -2.161 1.00 0.00 N ATOM 204 CZ ARG A 14 53.702 -3.854 -3.317 1.00 0.00 C ATOM 205 NH1 ARG A 14 53.018 -4.325 -4.356 1.00 0.00 N ATOM 206 NH2 ARG A 14 55.010 -3.653 -3.423 1.00 0.00 N ATOM 0 H ARG A 14 51.817 1.113 -2.233 1.00 0.00 H new ATOM 0 HA ARG A 14 49.695 -0.204 -0.933 1.00 0.00 H new ATOM 0 HB2 ARG A 14 51.142 -1.209 -2.654 1.00 0.00 H new ATOM 0 HB3 ARG A 14 52.520 -1.115 -1.575 1.00 0.00 H new ATOM 0 HG2 ARG A 14 51.514 -2.730 -0.049 1.00 0.00 H new ATOM 0 HG3 ARG A 14 50.018 -2.728 -0.960 1.00 0.00 H new ATOM 0 HD2 ARG A 14 51.431 -4.698 -1.495 1.00 0.00 H new ATOM 0 HD3 ARG A 14 51.127 -3.703 -2.905 1.00 0.00 H new ATOM 0 HE ARG A 14 53.653 -3.283 -1.376 1.00 0.00 H new ATOM 0 HH11 ARG A 14 52.015 -4.491 -4.273 1.00 0.00 H new ATOM 0 HH12 ARG A 14 53.497 -4.521 -5.235 1.00 0.00 H new ATOM 0 HH21 ARG A 14 55.538 -3.302 -2.624 1.00 0.00 H new ATOM 0 HH22 ARG A 14 55.486 -3.849 -4.303 1.00 0.00 H new ATOM 220 N LYS A 15 52.278 0.485 0.958 1.00 0.00 N ATOM 221 CA LYS A 15 52.723 0.543 2.342 1.00 0.00 C ATOM 222 C LYS A 15 51.878 1.513 3.150 1.00 0.00 C ATOM 223 O LYS A 15 51.397 1.178 4.237 1.00 0.00 O ATOM 224 CB LYS A 15 54.193 0.944 2.424 1.00 0.00 C ATOM 225 CG LYS A 15 55.153 -0.193 2.149 1.00 0.00 C ATOM 226 CD LYS A 15 56.596 0.268 2.226 1.00 0.00 C ATOM 227 CE LYS A 15 57.541 -0.914 2.350 1.00 0.00 C ATOM 228 NZ LYS A 15 57.336 -1.655 3.626 1.00 0.00 N ATOM 0 H LYS A 15 52.905 0.936 0.291 1.00 0.00 H new ATOM 0 HA LYS A 15 52.606 -0.455 2.765 1.00 0.00 H new ATOM 0 HB2 LYS A 15 54.381 1.747 1.711 1.00 0.00 H new ATOM 0 HB3 LYS A 15 54.395 1.346 3.417 1.00 0.00 H new ATOM 0 HG2 LYS A 15 54.987 -0.994 2.870 1.00 0.00 H new ATOM 0 HG3 LYS A 15 54.954 -0.607 1.161 1.00 0.00 H new ATOM 0 HD2 LYS A 15 56.845 0.845 1.335 1.00 0.00 H new ATOM 0 HD3 LYS A 15 56.724 0.931 3.081 1.00 0.00 H new ATOM 0 HE2 LYS A 15 57.389 -1.590 1.509 1.00 0.00 H new ATOM 0 HE3 LYS A 15 58.571 -0.563 2.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 58.238 -1.716 4.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 56.637 -1.153 4.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 56.990 -2.614 3.419 1.00 0.00 H new ATOM 242 N LYS A 16 51.686 2.703 2.610 1.00 0.00 N ATOM 243 CA LYS A 16 50.945 3.744 3.297 1.00 0.00 C ATOM 244 C LYS A 16 49.479 3.382 3.465 1.00 0.00 C ATOM 245 O LYS A 16 48.913 3.609 4.524 1.00 0.00 O ATOM 246 CB LYS A 16 51.085 5.088 2.577 1.00 0.00 C ATOM 247 CG LYS A 16 52.513 5.619 2.527 1.00 0.00 C ATOM 248 CD LYS A 16 53.098 5.784 3.924 1.00 0.00 C ATOM 249 CE LYS A 16 54.523 6.315 3.872 1.00 0.00 C ATOM 250 NZ LYS A 16 54.588 7.693 3.324 1.00 0.00 N ATOM 0 H LYS A 16 52.036 2.973 1.691 1.00 0.00 H new ATOM 0 HA LYS A 16 51.378 3.837 4.293 1.00 0.00 H new ATOM 0 HB2 LYS A 16 50.711 4.983 1.558 1.00 0.00 H new ATOM 0 HB3 LYS A 16 50.452 5.823 3.075 1.00 0.00 H new ATOM 0 HG2 LYS A 16 53.136 4.936 1.949 1.00 0.00 H new ATOM 0 HG3 LYS A 16 52.527 6.578 2.010 1.00 0.00 H new ATOM 0 HD2 LYS A 16 52.475 6.466 4.502 1.00 0.00 H new ATOM 0 HD3 LYS A 16 53.085 4.825 4.441 1.00 0.00 H new ATOM 0 HE2 LYS A 16 54.950 6.304 4.875 1.00 0.00 H new ATOM 0 HE3 LYS A 16 55.134 5.653 3.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 55.545 8.077 3.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 54.367 7.673 2.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 53.898 8.296 3.817 1.00 0.00 H new ATOM 264 N ILE A 17 48.869 2.797 2.431 1.00 0.00 N ATOM 265 CA ILE A 17 47.452 2.437 2.492 1.00 0.00 C ATOM 266 C ILE A 17 47.180 1.481 3.664 1.00 0.00 C ATOM 267 O ILE A 17 46.137 1.567 4.320 1.00 0.00 O ATOM 268 CB ILE A 17 46.932 1.823 1.147 1.00 0.00 C ATOM 269 CG1 ILE A 17 45.404 1.702 1.150 1.00 0.00 C ATOM 270 CG2 ILE A 17 47.560 0.467 0.877 1.00 0.00 C ATOM 271 CD1 ILE A 17 44.683 3.030 1.238 1.00 0.00 C ATOM 0 H ILE A 17 49.329 2.565 1.551 1.00 0.00 H new ATOM 0 HA ILE A 17 46.899 3.361 2.657 1.00 0.00 H new ATOM 0 HB ILE A 17 47.227 2.503 0.348 1.00 0.00 H new ATOM 0 HG12 ILE A 17 45.088 1.188 0.242 1.00 0.00 H new ATOM 0 HG13 ILE A 17 45.100 1.079 1.991 1.00 0.00 H new ATOM 0 HG21 ILE A 17 47.178 0.070 -0.063 1.00 0.00 H new ATOM 0 HG22 ILE A 17 48.643 0.574 0.812 1.00 0.00 H new ATOM 0 HG23 ILE A 17 47.311 -0.217 1.688 1.00 0.00 H new ATOM 0 HD11 ILE A 17 43.606 2.860 1.235 1.00 0.00 H new ATOM 0 HD12 ILE A 17 44.968 3.538 2.159 1.00 0.00 H new ATOM 0 HD13 ILE A 17 44.955 3.649 0.383 1.00 0.00 H new ATOM 283 N VAL A 18 48.137 0.597 3.946 1.00 0.00 N ATOM 284 CA VAL A 18 48.013 -0.323 5.065 1.00 0.00 C ATOM 285 C VAL A 18 48.002 0.451 6.383 1.00 0.00 C ATOM 286 O VAL A 18 47.118 0.262 7.219 1.00 0.00 O ATOM 287 CB VAL A 18 49.163 -1.364 5.082 1.00 0.00 C ATOM 288 CG1 VAL A 18 49.075 -2.252 6.317 1.00 0.00 C ATOM 289 CG2 VAL A 18 49.131 -2.211 3.821 1.00 0.00 C ATOM 0 H VAL A 18 49.002 0.502 3.414 1.00 0.00 H new ATOM 0 HA VAL A 18 47.072 -0.860 4.946 1.00 0.00 H new ATOM 0 HB VAL A 18 50.109 -0.823 5.117 1.00 0.00 H new ATOM 0 HG11 VAL A 18 49.892 -2.973 6.305 1.00 0.00 H new ATOM 0 HG12 VAL A 18 49.147 -1.636 7.214 1.00 0.00 H new ATOM 0 HG13 VAL A 18 48.123 -2.782 6.317 1.00 0.00 H new ATOM 0 HG21 VAL A 18 49.944 -2.936 3.849 1.00 0.00 H new ATOM 0 HG22 VAL A 18 48.178 -2.737 3.760 1.00 0.00 H new ATOM 0 HG23 VAL A 18 49.248 -1.569 2.948 1.00 0.00 H new ATOM 299 N ASP A 19 48.970 1.348 6.540 1.00 0.00 N ATOM 300 CA ASP A 19 49.084 2.156 7.754 1.00 0.00 C ATOM 301 C ASP A 19 47.913 3.114 7.901 1.00 0.00 C ATOM 302 O ASP A 19 47.479 3.417 9.017 1.00 0.00 O ATOM 303 CB ASP A 19 50.409 2.917 7.788 1.00 0.00 C ATOM 304 CG ASP A 19 51.585 2.022 8.136 1.00 0.00 C ATOM 305 OD1 ASP A 19 51.632 1.516 9.279 1.00 0.00 O ATOM 306 OD2 ASP A 19 52.478 1.839 7.283 1.00 0.00 O ATOM 0 H ASP A 19 49.689 1.536 5.842 1.00 0.00 H new ATOM 0 HA ASP A 19 49.062 1.470 8.601 1.00 0.00 H new ATOM 0 HB2 ASP A 19 50.584 3.380 6.817 1.00 0.00 H new ATOM 0 HB3 ASP A 19 50.342 3.724 8.518 1.00 0.00 H new ATOM 311 N LEU A 20 47.393 3.585 6.782 1.00 0.00 N ATOM 312 CA LEU A 20 46.242 4.471 6.800 1.00 0.00 C ATOM 313 C LEU A 20 45.004 3.722 7.285 1.00 0.00 C ATOM 314 O LEU A 20 44.154 4.287 7.973 1.00 0.00 O ATOM 315 CB LEU A 20 46.003 5.087 5.418 1.00 0.00 C ATOM 316 CG LEU A 20 47.151 5.948 4.871 1.00 0.00 C ATOM 317 CD1 LEU A 20 46.813 6.482 3.496 1.00 0.00 C ATOM 318 CD2 LEU A 20 47.472 7.093 5.823 1.00 0.00 C ATOM 0 H LEU A 20 47.748 3.370 5.850 1.00 0.00 H new ATOM 0 HA LEU A 20 46.446 5.285 7.495 1.00 0.00 H new ATOM 0 HB2 LEU A 20 45.806 4.282 4.710 1.00 0.00 H new ATOM 0 HB3 LEU A 20 45.102 5.699 5.463 1.00 0.00 H new ATOM 0 HG LEU A 20 48.035 5.316 4.787 1.00 0.00 H new ATOM 0 HD11 LEU A 20 47.640 7.089 3.128 1.00 0.00 H new ATOM 0 HD12 LEU A 20 46.643 5.649 2.814 1.00 0.00 H new ATOM 0 HD13 LEU A 20 45.912 7.093 3.554 1.00 0.00 H new ATOM 0 HD21 LEU A 20 48.288 7.688 5.414 1.00 0.00 H new ATOM 0 HD22 LEU A 20 46.590 7.722 5.946 1.00 0.00 H new ATOM 0 HD23 LEU A 20 47.768 6.689 6.791 1.00 0.00 H new ATOM 330 N HIS A 21 44.916 2.437 6.942 1.00 0.00 N ATOM 331 CA HIS A 21 43.809 1.598 7.411 1.00 0.00 C ATOM 332 C HIS A 21 43.982 1.267 8.874 1.00 0.00 C ATOM 333 O HIS A 21 43.013 1.031 9.587 1.00 0.00 O ATOM 334 CB HIS A 21 43.682 0.318 6.593 1.00 0.00 C ATOM 335 CG HIS A 21 42.899 0.506 5.335 1.00 0.00 C ATOM 336 ND1 HIS A 21 41.524 0.657 5.320 1.00 0.00 N ATOM 337 CD2 HIS A 21 43.296 0.608 4.051 1.00 0.00 C ATOM 338 CE1 HIS A 21 41.118 0.849 4.085 1.00 0.00 C ATOM 339 NE2 HIS A 21 42.174 0.825 3.294 1.00 0.00 N ATOM 0 H HIS A 21 45.590 1.956 6.347 1.00 0.00 H new ATOM 0 HA HIS A 21 42.889 2.167 7.279 1.00 0.00 H new ATOM 0 HB2 HIS A 21 44.678 -0.048 6.344 1.00 0.00 H new ATOM 0 HB3 HIS A 21 43.204 -0.450 7.201 1.00 0.00 H new ATOM 0 HD1 HIS A 21 40.919 0.624 6.141 1.00 0.00 H new ATOM 0 HD2 HIS A 21 44.310 0.533 3.686 1.00 0.00 H new ATOM 0 HE1 HIS A 21 40.096 1.000 3.771 1.00 0.00 H new ATOM 347 N LYS A 22 45.223 1.267 9.317 1.00 0.00 N ATOM 348 CA LYS A 22 45.548 1.030 10.713 1.00 0.00 C ATOM 349 C LYS A 22 45.272 2.284 11.533 1.00 0.00 C ATOM 350 O LYS A 22 45.394 2.286 12.756 1.00 0.00 O ATOM 351 CB LYS A 22 47.009 0.608 10.842 1.00 0.00 C ATOM 352 CG LYS A 22 47.292 -0.772 10.263 1.00 0.00 C ATOM 353 CD LYS A 22 48.758 -0.947 9.898 1.00 0.00 C ATOM 354 CE LYS A 22 49.678 -0.684 11.081 1.00 0.00 C ATOM 355 NZ LYS A 22 51.109 -0.699 10.685 1.00 0.00 N ATOM 0 H LYS A 22 46.035 1.431 8.722 1.00 0.00 H new ATOM 0 HA LYS A 22 44.921 0.225 11.097 1.00 0.00 H new ATOM 0 HB2 LYS A 22 47.638 1.342 10.337 1.00 0.00 H new ATOM 0 HB3 LYS A 22 47.291 0.617 11.895 1.00 0.00 H new ATOM 0 HG2 LYS A 22 47.005 -1.535 10.987 1.00 0.00 H new ATOM 0 HG3 LYS A 22 46.677 -0.926 9.377 1.00 0.00 H new ATOM 0 HD2 LYS A 22 48.921 -1.960 9.531 1.00 0.00 H new ATOM 0 HD3 LYS A 22 49.012 -0.268 9.084 1.00 0.00 H new ATOM 0 HE2 LYS A 22 49.434 0.282 11.523 1.00 0.00 H new ATOM 0 HE3 LYS A 22 49.506 -1.438 11.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 51.703 -0.805 11.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 51.282 -1.495 10.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 51.346 0.193 10.206 1.00 0.00 H new ATOM 369 N SER A 23 44.917 3.350 10.836 1.00 0.00 N ATOM 370 CA SER A 23 44.555 4.599 11.464 1.00 0.00 C ATOM 371 C SER A 23 43.040 4.808 11.360 1.00 0.00 C ATOM 372 O SER A 23 42.403 5.295 12.289 1.00 0.00 O ATOM 373 CB SER A 23 45.309 5.748 10.801 1.00 0.00 C ATOM 374 OG SER A 23 46.710 5.492 10.794 1.00 0.00 O ATOM 0 H SER A 23 44.873 3.369 9.817 1.00 0.00 H new ATOM 0 HA SER A 23 44.829 4.571 12.519 1.00 0.00 H new ATOM 0 HB2 SER A 23 44.953 5.882 9.779 1.00 0.00 H new ATOM 0 HB3 SER A 23 45.107 6.678 11.333 1.00 0.00 H new ATOM 0 HG SER A 23 46.909 4.778 10.153 1.00 0.00 H new ATOM 380 N GLY A 24 42.475 4.435 10.212 1.00 0.00 N ATOM 381 CA GLY A 24 41.036 4.521 10.017 1.00 0.00 C ATOM 382 C GLY A 24 40.568 5.900 9.601 1.00 0.00 C ATOM 383 O GLY A 24 40.045 6.082 8.499 1.00 0.00 O ATOM 0 H GLY A 24 42.991 4.073 9.410 1.00 0.00 H new ATOM 0 HA2 GLY A 24 40.736 3.799 9.258 1.00 0.00 H new ATOM 0 HA3 GLY A 24 40.534 4.238 10.942 1.00 0.00 H new ATOM 387 N SER A 25 40.783 6.876 10.467 1.00 0.00 N ATOM 388 CA SER A 25 40.342 8.246 10.226 1.00 0.00 C ATOM 389 C SER A 25 41.136 8.924 9.103 1.00 0.00 C ATOM 390 O SER A 25 40.815 10.033 8.689 1.00 0.00 O ATOM 391 CB SER A 25 40.443 9.053 11.519 1.00 0.00 C ATOM 392 OG SER A 25 41.686 8.817 12.164 1.00 0.00 O ATOM 0 H SER A 25 41.267 6.745 11.356 1.00 0.00 H new ATOM 0 HA SER A 25 39.303 8.209 9.899 1.00 0.00 H new ATOM 0 HB2 SER A 25 40.338 10.115 11.299 1.00 0.00 H new ATOM 0 HB3 SER A 25 39.625 8.783 12.186 1.00 0.00 H new ATOM 0 HG SER A 25 41.732 9.344 12.989 1.00 0.00 H new ATOM 398 N SER A 26 42.159 8.249 8.614 1.00 0.00 N ATOM 399 CA SER A 26 42.987 8.782 7.548 1.00 0.00 C ATOM 400 C SER A 26 42.381 8.479 6.170 1.00 0.00 C ATOM 401 O SER A 26 42.841 8.998 5.149 1.00 0.00 O ATOM 402 CB SER A 26 44.389 8.195 7.649 1.00 0.00 C ATOM 403 OG SER A 26 44.916 8.388 8.953 1.00 0.00 O ATOM 0 H SER A 26 42.438 7.324 8.941 1.00 0.00 H new ATOM 0 HA SER A 26 43.038 9.865 7.658 1.00 0.00 H new ATOM 0 HB2 SER A 26 44.362 7.131 7.415 1.00 0.00 H new ATOM 0 HB3 SER A 26 45.041 8.666 6.913 1.00 0.00 H new ATOM 0 HG SER A 26 45.816 8.004 9.002 1.00 0.00 H new ATOM 409 N LEU A 27 41.340 7.650 6.155 1.00 0.00 N ATOM 410 CA LEU A 27 40.686 7.262 4.910 1.00 0.00 C ATOM 411 C LEU A 27 39.966 8.450 4.279 1.00 0.00 C ATOM 412 O LEU A 27 39.957 8.604 3.056 1.00 0.00 O ATOM 413 CB LEU A 27 39.699 6.113 5.156 1.00 0.00 C ATOM 414 CG LEU A 27 38.949 5.596 3.923 1.00 0.00 C ATOM 415 CD1 LEU A 27 39.914 4.995 2.912 1.00 0.00 C ATOM 416 CD2 LEU A 27 37.897 4.576 4.328 1.00 0.00 C ATOM 0 H LEU A 27 40.932 7.234 6.992 1.00 0.00 H new ATOM 0 HA LEU A 27 41.455 6.921 4.217 1.00 0.00 H new ATOM 0 HB2 LEU A 27 40.245 5.281 5.600 1.00 0.00 H new ATOM 0 HB3 LEU A 27 38.965 6.442 5.892 1.00 0.00 H new ATOM 0 HG LEU A 27 38.448 6.442 3.452 1.00 0.00 H new ATOM 0 HD11 LEU A 27 39.357 4.636 2.047 1.00 0.00 H new ATOM 0 HD12 LEU A 27 40.628 5.755 2.594 1.00 0.00 H new ATOM 0 HD13 LEU A 27 40.449 4.163 3.370 1.00 0.00 H new ATOM 0 HD21 LEU A 27 37.375 4.220 3.440 1.00 0.00 H new ATOM 0 HD22 LEU A 27 38.379 3.735 4.827 1.00 0.00 H new ATOM 0 HD23 LEU A 27 37.182 5.041 5.008 1.00 0.00 H new ATOM 428 N GLY A 28 39.378 9.291 5.117 1.00 0.00 N ATOM 429 CA GLY A 28 38.657 10.451 4.634 1.00 0.00 C ATOM 430 C GLY A 28 39.513 11.363 3.783 1.00 0.00 C ATOM 431 O GLY A 28 39.085 11.806 2.711 1.00 0.00 O ATOM 0 H GLY A 28 39.388 9.189 6.132 1.00 0.00 H new ATOM 0 HA2 GLY A 28 37.796 10.121 4.052 1.00 0.00 H new ATOM 0 HA3 GLY A 28 38.271 11.013 5.485 1.00 0.00 H new ATOM 435 N ALA A 29 40.723 11.629 4.249 1.00 0.00 N ATOM 436 CA ALA A 29 41.653 12.497 3.547 1.00 0.00 C ATOM 437 C ALA A 29 41.986 11.955 2.164 1.00 0.00 C ATOM 438 O ALA A 29 41.762 12.625 1.156 1.00 0.00 O ATOM 439 CB ALA A 29 42.925 12.677 4.362 1.00 0.00 C ATOM 0 H ALA A 29 41.087 11.250 5.123 1.00 0.00 H new ATOM 0 HA ALA A 29 41.172 13.466 3.419 1.00 0.00 H new ATOM 0 HB1 ALA A 29 43.613 13.330 3.824 1.00 0.00 H new ATOM 0 HB2 ALA A 29 42.680 13.124 5.325 1.00 0.00 H new ATOM 0 HB3 ALA A 29 43.395 11.707 4.521 1.00 0.00 H new ATOM 445 N ILE A 30 42.494 10.731 2.112 1.00 0.00 N ATOM 446 CA ILE A 30 42.895 10.133 0.843 1.00 0.00 C ATOM 447 C ILE A 30 41.711 9.938 -0.100 1.00 0.00 C ATOM 448 O ILE A 30 41.869 10.002 -1.313 1.00 0.00 O ATOM 449 CB ILE A 30 43.639 8.793 1.031 1.00 0.00 C ATOM 450 CG1 ILE A 30 42.783 7.798 1.824 1.00 0.00 C ATOM 451 CG2 ILE A 30 44.976 9.029 1.719 1.00 0.00 C ATOM 452 CD1 ILE A 30 43.388 6.416 1.935 1.00 0.00 C ATOM 0 H ILE A 30 42.638 10.135 2.927 1.00 0.00 H new ATOM 0 HA ILE A 30 43.586 10.844 0.389 1.00 0.00 H new ATOM 0 HB ILE A 30 43.826 8.359 0.049 1.00 0.00 H new ATOM 0 HG12 ILE A 30 42.620 8.193 2.827 1.00 0.00 H new ATOM 0 HG13 ILE A 30 41.805 7.718 1.350 1.00 0.00 H new ATOM 0 HG21 ILE A 30 45.492 8.078 1.847 1.00 0.00 H new ATOM 0 HG22 ILE A 30 45.587 9.694 1.109 1.00 0.00 H new ATOM 0 HG23 ILE A 30 44.808 9.484 2.695 1.00 0.00 H new ATOM 0 HD11 ILE A 30 42.722 5.772 2.510 1.00 0.00 H new ATOM 0 HD12 ILE A 30 43.525 5.998 0.938 1.00 0.00 H new ATOM 0 HD13 ILE A 30 44.353 6.481 2.437 1.00 0.00 H new ATOM 464 N SER A 31 40.532 9.722 0.456 1.00 0.00 N ATOM 465 CA SER A 31 39.341 9.520 -0.351 1.00 0.00 C ATOM 466 C SER A 31 38.958 10.805 -1.100 1.00 0.00 C ATOM 467 O SER A 31 38.582 10.763 -2.273 1.00 0.00 O ATOM 468 CB SER A 31 38.175 9.039 0.528 1.00 0.00 C ATOM 469 OG SER A 31 37.046 8.676 -0.257 1.00 0.00 O ATOM 0 H SER A 31 40.373 9.682 1.463 1.00 0.00 H new ATOM 0 HA SER A 31 39.559 8.751 -1.093 1.00 0.00 H new ATOM 0 HB2 SER A 31 38.495 8.184 1.124 1.00 0.00 H new ATOM 0 HB3 SER A 31 37.895 9.827 1.227 1.00 0.00 H new ATOM 0 HG SER A 31 36.323 8.373 0.331 1.00 0.00 H new ATOM 475 N LYS A 32 39.082 11.948 -0.436 1.00 0.00 N ATOM 476 CA LYS A 32 38.700 13.209 -1.055 1.00 0.00 C ATOM 477 C LYS A 32 39.815 13.795 -1.923 1.00 0.00 C ATOM 478 O LYS A 32 39.543 14.439 -2.935 1.00 0.00 O ATOM 479 CB LYS A 32 38.231 14.226 0.000 1.00 0.00 C ATOM 480 CG LYS A 32 39.240 14.499 1.104 1.00 0.00 C ATOM 481 CD LYS A 32 38.660 15.408 2.178 1.00 0.00 C ATOM 482 CE LYS A 32 38.481 16.835 1.680 1.00 0.00 C ATOM 483 NZ LYS A 32 39.778 17.477 1.345 1.00 0.00 N ATOM 0 H LYS A 32 39.439 12.027 0.516 1.00 0.00 H new ATOM 0 HA LYS A 32 37.863 12.992 -1.718 1.00 0.00 H new ATOM 0 HB2 LYS A 32 37.994 15.166 -0.499 1.00 0.00 H new ATOM 0 HB3 LYS A 32 37.307 13.863 0.451 1.00 0.00 H new ATOM 0 HG2 LYS A 32 39.553 13.557 1.554 1.00 0.00 H new ATOM 0 HG3 LYS A 32 40.131 14.960 0.678 1.00 0.00 H new ATOM 0 HD2 LYS A 32 37.698 15.015 2.505 1.00 0.00 H new ATOM 0 HD3 LYS A 32 39.317 15.407 3.048 1.00 0.00 H new ATOM 0 HE2 LYS A 32 37.840 16.833 0.799 1.00 0.00 H new ATOM 0 HE3 LYS A 32 37.972 17.424 2.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 39.648 18.506 1.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 40.472 17.267 2.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 40.123 17.108 0.436 1.00 0.00 H new ATOM 497 N ARG A 33 41.067 13.564 -1.548 1.00 0.00 N ATOM 498 CA ARG A 33 42.178 14.130 -2.309 1.00 0.00 C ATOM 499 C ARG A 33 42.672 13.186 -3.416 1.00 0.00 C ATOM 500 O ARG A 33 42.781 13.589 -4.570 1.00 0.00 O ATOM 501 CB ARG A 33 43.343 14.548 -1.385 1.00 0.00 C ATOM 502 CG ARG A 33 44.053 13.393 -0.689 1.00 0.00 C ATOM 503 CD ARG A 33 45.213 13.875 0.169 1.00 0.00 C ATOM 504 NE ARG A 33 46.270 14.514 -0.624 1.00 0.00 N ATOM 505 CZ ARG A 33 47.498 14.778 -0.161 1.00 0.00 C ATOM 506 NH1 ARG A 33 47.842 14.411 1.068 1.00 0.00 N ATOM 507 NH2 ARG A 33 48.387 15.391 -0.932 1.00 0.00 N ATOM 0 H ARG A 33 41.337 13.002 -0.741 1.00 0.00 H new ATOM 0 HA ARG A 33 41.792 15.025 -2.797 1.00 0.00 H new ATOM 0 HB2 ARG A 33 44.073 15.103 -1.973 1.00 0.00 H new ATOM 0 HB3 ARG A 33 42.960 15.230 -0.626 1.00 0.00 H new ATOM 0 HG2 ARG A 33 43.341 12.852 -0.066 1.00 0.00 H new ATOM 0 HG3 ARG A 33 44.422 12.690 -1.436 1.00 0.00 H new ATOM 0 HD2 ARG A 33 44.843 14.582 0.912 1.00 0.00 H new ATOM 0 HD3 ARG A 33 45.633 13.030 0.715 1.00 0.00 H new ATOM 0 HE ARG A 33 46.056 14.773 -1.587 1.00 0.00 H new ATOM 0 HH11 ARG A 33 47.170 13.926 1.662 1.00 0.00 H new ATOM 0 HH12 ARG A 33 48.779 14.614 1.417 1.00 0.00 H new ATOM 0 HH21 ARG A 33 48.136 15.663 -1.882 1.00 0.00 H new ATOM 0 HH22 ARG A 33 49.321 15.590 -0.574 1.00 0.00 H new ATOM 521 N LEU A 34 42.923 11.930 -3.074 1.00 0.00 N ATOM 522 CA LEU A 34 43.503 10.983 -4.020 1.00 0.00 C ATOM 523 C LEU A 34 42.437 10.127 -4.699 1.00 0.00 C ATOM 524 O LEU A 34 42.677 9.583 -5.776 1.00 0.00 O ATOM 525 CB LEU A 34 44.520 10.082 -3.301 1.00 0.00 C ATOM 526 CG LEU A 34 45.266 9.067 -4.177 1.00 0.00 C ATOM 527 CD1 LEU A 34 46.158 9.776 -5.187 1.00 0.00 C ATOM 528 CD2 LEU A 34 46.083 8.116 -3.314 1.00 0.00 C ATOM 0 H LEU A 34 42.735 11.542 -2.150 1.00 0.00 H new ATOM 0 HA LEU A 34 44.006 11.559 -4.797 1.00 0.00 H new ATOM 0 HB2 LEU A 34 45.257 10.720 -2.813 1.00 0.00 H new ATOM 0 HB3 LEU A 34 43.998 9.537 -2.514 1.00 0.00 H new ATOM 0 HG LEU A 34 44.528 8.484 -4.728 1.00 0.00 H new ATOM 0 HD11 LEU A 34 46.677 9.036 -5.797 1.00 0.00 H new ATOM 0 HD12 LEU A 34 45.548 10.411 -5.829 1.00 0.00 H new ATOM 0 HD13 LEU A 34 46.889 10.389 -4.660 1.00 0.00 H new ATOM 0 HD21 LEU A 34 46.605 7.403 -3.952 1.00 0.00 H new ATOM 0 HD22 LEU A 34 46.810 8.685 -2.734 1.00 0.00 H new ATOM 0 HD23 LEU A 34 45.419 7.578 -2.637 1.00 0.00 H new ATOM 540 N LYS A 35 41.252 10.040 -4.068 1.00 0.00 N ATOM 541 CA LYS A 35 40.132 9.207 -4.552 1.00 0.00 C ATOM 542 C LYS A 35 40.611 7.868 -5.114 1.00 0.00 C ATOM 543 O LYS A 35 40.474 7.575 -6.310 1.00 0.00 O ATOM 544 CB LYS A 35 39.170 9.954 -5.536 1.00 0.00 C ATOM 545 CG LYS A 35 39.800 10.559 -6.804 1.00 0.00 C ATOM 546 CD LYS A 35 40.521 11.882 -6.536 1.00 0.00 C ATOM 547 CE LYS A 35 39.602 12.909 -5.894 1.00 0.00 C ATOM 548 NZ LYS A 35 40.257 14.234 -5.760 1.00 0.00 N ATOM 0 H LYS A 35 41.042 10.545 -3.207 1.00 0.00 H new ATOM 0 HA LYS A 35 39.529 8.989 -3.670 1.00 0.00 H new ATOM 0 HB2 LYS A 35 38.392 9.256 -5.844 1.00 0.00 H new ATOM 0 HB3 LYS A 35 38.679 10.756 -4.986 1.00 0.00 H new ATOM 0 HG2 LYS A 35 40.506 9.846 -7.229 1.00 0.00 H new ATOM 0 HG3 LYS A 35 39.021 10.720 -7.550 1.00 0.00 H new ATOM 0 HD2 LYS A 35 41.377 11.704 -5.885 1.00 0.00 H new ATOM 0 HD3 LYS A 35 40.911 12.279 -7.473 1.00 0.00 H new ATOM 0 HE2 LYS A 35 38.697 13.011 -6.493 1.00 0.00 H new ATOM 0 HE3 LYS A 35 39.294 12.555 -4.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 39.803 14.770 -4.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 41.265 14.102 -5.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 40.163 14.760 -6.652 1.00 0.00 H new ATOM 562 N VAL A 36 41.203 7.077 -4.238 1.00 0.00 N ATOM 563 CA VAL A 36 41.743 5.779 -4.596 1.00 0.00 C ATOM 564 C VAL A 36 40.611 4.774 -4.880 1.00 0.00 C ATOM 565 O VAL A 36 39.629 4.710 -4.132 1.00 0.00 O ATOM 566 CB VAL A 36 42.688 5.243 -3.470 1.00 0.00 C ATOM 567 CG1 VAL A 36 41.972 5.191 -2.127 1.00 0.00 C ATOM 568 CG2 VAL A 36 43.267 3.878 -3.828 1.00 0.00 C ATOM 0 H VAL A 36 41.323 7.318 -3.254 1.00 0.00 H new ATOM 0 HA VAL A 36 42.329 5.896 -5.507 1.00 0.00 H new ATOM 0 HB VAL A 36 43.518 5.944 -3.383 1.00 0.00 H new ATOM 0 HG11 VAL A 36 42.655 4.815 -1.365 1.00 0.00 H new ATOM 0 HG12 VAL A 36 41.639 6.192 -1.853 1.00 0.00 H new ATOM 0 HG13 VAL A 36 41.109 4.529 -2.200 1.00 0.00 H new ATOM 0 HG21 VAL A 36 43.918 3.537 -3.023 1.00 0.00 H new ATOM 0 HG22 VAL A 36 42.456 3.163 -3.966 1.00 0.00 H new ATOM 0 HG23 VAL A 36 43.841 3.957 -4.751 1.00 0.00 H new ATOM 578 N PRO A 37 40.720 4.013 -5.995 1.00 0.00 N ATOM 579 CA PRO A 37 39.721 3.008 -6.374 1.00 0.00 C ATOM 580 C PRO A 37 39.467 1.999 -5.255 1.00 0.00 C ATOM 581 O PRO A 37 40.402 1.361 -4.750 1.00 0.00 O ATOM 582 CB PRO A 37 40.346 2.308 -7.597 1.00 0.00 C ATOM 583 CG PRO A 37 41.778 2.731 -7.609 1.00 0.00 C ATOM 584 CD PRO A 37 41.813 4.086 -6.972 1.00 0.00 C ATOM 0 HA PRO A 37 38.751 3.460 -6.582 1.00 0.00 H new ATOM 0 HB2 PRO A 37 40.257 1.225 -7.517 1.00 0.00 H new ATOM 0 HB3 PRO A 37 39.842 2.602 -8.518 1.00 0.00 H new ATOM 0 HG2 PRO A 37 42.398 2.024 -7.058 1.00 0.00 H new ATOM 0 HG3 PRO A 37 42.165 2.768 -8.627 1.00 0.00 H new ATOM 0 HD2 PRO A 37 42.772 4.283 -6.493 1.00 0.00 H new ATOM 0 HD3 PRO A 37 41.652 4.880 -7.701 1.00 0.00 H new ATOM 592 N ARG A 38 38.199 1.851 -4.878 1.00 0.00 N ATOM 593 CA ARG A 38 37.809 0.943 -3.801 1.00 0.00 C ATOM 594 C ARG A 38 38.190 -0.499 -4.116 1.00 0.00 C ATOM 595 O ARG A 38 38.454 -1.286 -3.212 1.00 0.00 O ATOM 596 CB ARG A 38 36.308 1.040 -3.510 1.00 0.00 C ATOM 597 CG ARG A 38 35.424 0.833 -4.728 1.00 0.00 C ATOM 598 CD ARG A 38 33.963 0.697 -4.339 1.00 0.00 C ATOM 599 NE ARG A 38 33.506 1.806 -3.494 1.00 0.00 N ATOM 600 CZ ARG A 38 32.355 2.459 -3.665 1.00 0.00 C ATOM 601 NH1 ARG A 38 31.561 2.164 -4.686 1.00 0.00 N ATOM 602 NH2 ARG A 38 32.003 3.409 -2.812 1.00 0.00 N ATOM 0 H ARG A 38 37.420 2.351 -5.305 1.00 0.00 H new ATOM 0 HA ARG A 38 38.356 1.252 -2.910 1.00 0.00 H new ATOM 0 HB2 ARG A 38 36.047 0.299 -2.755 1.00 0.00 H new ATOM 0 HB3 ARG A 38 36.095 2.020 -3.082 1.00 0.00 H new ATOM 0 HG2 ARG A 38 35.543 1.673 -5.412 1.00 0.00 H new ATOM 0 HG3 ARG A 38 35.744 -0.061 -5.263 1.00 0.00 H new ATOM 0 HD2 ARG A 38 33.352 0.654 -5.241 1.00 0.00 H new ATOM 0 HD3 ARG A 38 33.816 -0.244 -3.810 1.00 0.00 H new ATOM 0 HE ARG A 38 34.109 2.097 -2.724 1.00 0.00 H new ATOM 0 HH11 ARG A 38 31.829 1.434 -5.346 1.00 0.00 H new ATOM 0 HH12 ARG A 38 30.683 2.667 -4.811 1.00 0.00 H new ATOM 0 HH21 ARG A 38 32.611 3.640 -2.026 1.00 0.00 H new ATOM 0 HH22 ARG A 38 31.124 3.910 -2.941 1.00 0.00 H new ATOM 616 N SER A 39 38.237 -0.833 -5.400 1.00 0.00 N ATOM 617 CA SER A 39 38.604 -2.172 -5.829 1.00 0.00 C ATOM 618 C SER A 39 40.013 -2.522 -5.351 1.00 0.00 C ATOM 619 O SER A 39 40.296 -3.669 -4.988 1.00 0.00 O ATOM 620 CB SER A 39 38.514 -2.276 -7.353 1.00 0.00 C ATOM 621 OG SER A 39 39.255 -1.238 -7.974 1.00 0.00 O ATOM 0 H SER A 39 38.024 -0.190 -6.163 1.00 0.00 H new ATOM 0 HA SER A 39 37.908 -2.884 -5.386 1.00 0.00 H new ATOM 0 HB2 SER A 39 38.893 -3.245 -7.679 1.00 0.00 H new ATOM 0 HB3 SER A 39 37.471 -2.221 -7.665 1.00 0.00 H new ATOM 0 HG SER A 39 39.186 -1.324 -8.948 1.00 0.00 H new ATOM 627 N SER A 40 40.887 -1.524 -5.340 1.00 0.00 N ATOM 628 CA SER A 40 42.246 -1.710 -4.886 1.00 0.00 C ATOM 629 C SER A 40 42.297 -1.663 -3.363 1.00 0.00 C ATOM 630 O SER A 40 43.064 -2.381 -2.737 1.00 0.00 O ATOM 631 CB SER A 40 43.162 -0.633 -5.487 1.00 0.00 C ATOM 632 OG SER A 40 44.520 -0.853 -5.137 1.00 0.00 O ATOM 0 H SER A 40 40.671 -0.575 -5.644 1.00 0.00 H new ATOM 0 HA SER A 40 42.599 -2.686 -5.219 1.00 0.00 H new ATOM 0 HB2 SER A 40 43.060 -0.631 -6.572 1.00 0.00 H new ATOM 0 HB3 SER A 40 42.849 0.350 -5.136 1.00 0.00 H new ATOM 0 HG SER A 40 45.078 -0.153 -5.535 1.00 0.00 H new ATOM 638 N VAL A 41 41.457 -0.826 -2.781 1.00 0.00 N ATOM 639 CA VAL A 41 41.395 -0.675 -1.333 1.00 0.00 C ATOM 640 C VAL A 41 40.966 -1.979 -0.657 1.00 0.00 C ATOM 641 O VAL A 41 41.650 -2.486 0.237 1.00 0.00 O ATOM 642 CB VAL A 41 40.407 0.452 -0.935 1.00 0.00 C ATOM 643 CG1 VAL A 41 40.290 0.569 0.577 1.00 0.00 C ATOM 644 CG2 VAL A 41 40.835 1.777 -1.537 1.00 0.00 C ATOM 0 H VAL A 41 40.802 -0.234 -3.292 1.00 0.00 H new ATOM 0 HA VAL A 41 42.397 -0.413 -0.995 1.00 0.00 H new ATOM 0 HB VAL A 41 39.426 0.192 -1.332 1.00 0.00 H new ATOM 0 HG11 VAL A 41 39.591 1.367 0.827 1.00 0.00 H new ATOM 0 HG12 VAL A 41 39.927 -0.373 0.988 1.00 0.00 H new ATOM 0 HG13 VAL A 41 41.268 0.797 1.001 1.00 0.00 H new ATOM 0 HG21 VAL A 41 40.128 2.554 -1.246 1.00 0.00 H new ATOM 0 HG22 VAL A 41 41.830 2.037 -1.175 1.00 0.00 H new ATOM 0 HG23 VAL A 41 40.855 1.694 -2.624 1.00 0.00 H new ATOM 654 N GLN A 42 39.851 -2.530 -1.112 1.00 0.00 N ATOM 655 CA GLN A 42 39.280 -3.727 -0.505 1.00 0.00 C ATOM 656 C GLN A 42 40.176 -4.958 -0.686 1.00 0.00 C ATOM 657 O GLN A 42 40.195 -5.843 0.165 1.00 0.00 O ATOM 658 CB GLN A 42 37.878 -4.005 -1.060 1.00 0.00 C ATOM 659 CG GLN A 42 36.932 -2.805 -0.996 1.00 0.00 C ATOM 660 CD GLN A 42 36.778 -2.216 0.400 1.00 0.00 C ATOM 661 OE1 GLN A 42 36.870 -3.051 1.419 1.00 0.00 O flip ATOM 662 NE2 GLN A 42 36.568 -1.011 0.556 1.00 0.00 N flip ATOM 0 H GLN A 42 39.320 -2.167 -1.903 1.00 0.00 H new ATOM 0 HA GLN A 42 39.207 -3.532 0.565 1.00 0.00 H new ATOM 0 HB2 GLN A 42 37.967 -4.329 -2.097 1.00 0.00 H new ATOM 0 HB3 GLN A 42 37.436 -4.832 -0.504 1.00 0.00 H new ATOM 0 HG2 GLN A 42 37.298 -2.030 -1.669 1.00 0.00 H new ATOM 0 HG3 GLN A 42 35.951 -3.108 -1.362 1.00 0.00 H new ATOM 0 HE21 GLN A 42 36.503 -0.395 -0.255 1.00 0.00 H new ATOM 0 HE22 GLN A 42 36.459 -0.630 1.496 1.00 0.00 H new ATOM 671 N THR A 43 40.922 -5.018 -1.779 1.00 0.00 N ATOM 672 CA THR A 43 41.786 -6.163 -2.000 1.00 0.00 C ATOM 673 C THR A 43 43.040 -6.081 -1.122 1.00 0.00 C ATOM 674 O THR A 43 43.618 -7.101 -0.758 1.00 0.00 O ATOM 675 CB THR A 43 42.178 -6.349 -3.495 1.00 0.00 C ATOM 676 OG1 THR A 43 42.831 -7.616 -3.674 1.00 0.00 O ATOM 677 CG2 THR A 43 43.106 -5.241 -3.969 1.00 0.00 C ATOM 0 H THR A 43 40.947 -4.306 -2.509 1.00 0.00 H new ATOM 0 HA THR A 43 41.209 -7.042 -1.714 1.00 0.00 H new ATOM 0 HB THR A 43 41.262 -6.311 -4.085 1.00 0.00 H new ATOM 0 HG1 THR A 43 42.319 -8.161 -4.307 1.00 0.00 H new ATOM 0 HG21 THR A 43 43.360 -5.402 -5.017 1.00 0.00 H new ATOM 0 HG22 THR A 43 42.608 -4.278 -3.860 1.00 0.00 H new ATOM 0 HG23 THR A 43 44.017 -5.248 -3.370 1.00 0.00 H new ATOM 685 N ILE A 44 43.433 -4.866 -0.754 1.00 0.00 N ATOM 686 CA ILE A 44 44.602 -4.676 0.086 1.00 0.00 C ATOM 687 C ILE A 44 44.274 -4.957 1.549 1.00 0.00 C ATOM 688 O ILE A 44 45.061 -5.587 2.255 1.00 0.00 O ATOM 689 CB ILE A 44 45.200 -3.247 -0.057 1.00 0.00 C ATOM 690 CG1 ILE A 44 45.742 -3.023 -1.479 1.00 0.00 C ATOM 691 CG2 ILE A 44 46.299 -3.006 0.976 1.00 0.00 C ATOM 692 CD1 ILE A 44 46.844 -3.986 -1.885 1.00 0.00 C ATOM 0 H ILE A 44 42.959 -4.004 -1.025 1.00 0.00 H new ATOM 0 HA ILE A 44 45.353 -5.389 -0.255 1.00 0.00 H new ATOM 0 HB ILE A 44 44.399 -2.530 0.125 1.00 0.00 H new ATOM 0 HG12 ILE A 44 44.918 -3.112 -2.188 1.00 0.00 H new ATOM 0 HG13 ILE A 44 46.120 -2.003 -1.555 1.00 0.00 H new ATOM 0 HG21 ILE A 44 46.699 -2.000 0.853 1.00 0.00 H new ATOM 0 HG22 ILE A 44 45.885 -3.112 1.979 1.00 0.00 H new ATOM 0 HG23 ILE A 44 47.098 -3.734 0.834 1.00 0.00 H new ATOM 0 HD11 ILE A 44 47.169 -3.759 -2.900 1.00 0.00 H new ATOM 0 HD12 ILE A 44 47.687 -3.883 -1.202 1.00 0.00 H new ATOM 0 HD13 ILE A 44 46.467 -5.008 -1.844 1.00 0.00 H new ATOM 704 N VAL A 45 43.098 -4.515 1.996 1.00 0.00 N ATOM 705 CA VAL A 45 42.698 -4.710 3.390 1.00 0.00 C ATOM 706 C VAL A 45 42.632 -6.190 3.763 1.00 0.00 C ATOM 707 O VAL A 45 43.074 -6.586 4.843 1.00 0.00 O ATOM 708 CB VAL A 45 41.357 -4.007 3.741 1.00 0.00 C ATOM 709 CG1 VAL A 45 41.479 -2.514 3.556 1.00 0.00 C ATOM 710 CG2 VAL A 45 40.210 -4.543 2.914 1.00 0.00 C ATOM 0 H VAL A 45 42.413 -4.025 1.421 1.00 0.00 H new ATOM 0 HA VAL A 45 43.479 -4.237 3.986 1.00 0.00 H new ATOM 0 HB VAL A 45 41.141 -4.220 4.788 1.00 0.00 H new ATOM 0 HG11 VAL A 45 40.531 -2.038 3.806 1.00 0.00 H new ATOM 0 HG12 VAL A 45 42.262 -2.129 4.209 1.00 0.00 H new ATOM 0 HG13 VAL A 45 41.732 -2.295 2.519 1.00 0.00 H new ATOM 0 HG21 VAL A 45 39.291 -4.026 3.189 1.00 0.00 H new ATOM 0 HG22 VAL A 45 40.416 -4.379 1.856 1.00 0.00 H new ATOM 0 HG23 VAL A 45 40.095 -5.611 3.100 1.00 0.00 H new ATOM 720 N ARG A 46 42.118 -7.007 2.859 1.00 0.00 N ATOM 721 CA ARG A 46 42.024 -8.435 3.106 1.00 0.00 C ATOM 722 C ARG A 46 43.384 -9.102 2.925 1.00 0.00 C ATOM 723 O ARG A 46 43.643 -10.174 3.466 1.00 0.00 O ATOM 724 CB ARG A 46 40.957 -9.081 2.188 1.00 0.00 C ATOM 725 CG ARG A 46 41.232 -8.953 0.688 1.00 0.00 C ATOM 726 CD ARG A 46 42.137 -10.068 0.175 1.00 0.00 C ATOM 727 NE ARG A 46 42.594 -9.816 -1.192 1.00 0.00 N ATOM 728 CZ ARG A 46 43.089 -10.745 -2.009 1.00 0.00 C ATOM 729 NH1 ARG A 46 43.169 -12.011 -1.615 1.00 0.00 N ATOM 730 NH2 ARG A 46 43.495 -10.405 -3.224 1.00 0.00 N ATOM 0 H ARG A 46 41.761 -6.707 1.952 1.00 0.00 H new ATOM 0 HA ARG A 46 41.711 -8.586 4.139 1.00 0.00 H new ATOM 0 HB2 ARG A 46 40.876 -10.139 2.438 1.00 0.00 H new ATOM 0 HB3 ARG A 46 39.990 -8.627 2.405 1.00 0.00 H new ATOM 0 HG2 ARG A 46 40.288 -8.973 0.144 1.00 0.00 H new ATOM 0 HG3 ARG A 46 41.696 -7.988 0.486 1.00 0.00 H new ATOM 0 HD2 ARG A 46 43.000 -10.167 0.834 1.00 0.00 H new ATOM 0 HD3 ARG A 46 41.600 -11.016 0.209 1.00 0.00 H new ATOM 0 HE ARG A 46 42.529 -8.861 -1.545 1.00 0.00 H new ATOM 0 HH11 ARG A 46 42.851 -12.276 -0.683 1.00 0.00 H new ATOM 0 HH12 ARG A 46 43.549 -12.718 -2.245 1.00 0.00 H new ATOM 0 HH21 ARG A 46 43.428 -9.435 -3.531 1.00 0.00 H new ATOM 0 HH22 ARG A 46 43.874 -11.114 -3.852 1.00 0.00 H new ATOM 744 N LYS A 47 44.259 -8.449 2.184 1.00 0.00 N ATOM 745 CA LYS A 47 45.558 -9.007 1.895 1.00 0.00 C ATOM 746 C LYS A 47 46.540 -8.759 3.032 1.00 0.00 C ATOM 747 O LYS A 47 47.226 -9.687 3.475 1.00 0.00 O ATOM 748 CB LYS A 47 46.111 -8.449 0.587 1.00 0.00 C ATOM 749 CG LYS A 47 47.323 -9.202 0.078 1.00 0.00 C ATOM 750 CD LYS A 47 47.860 -8.608 -1.208 1.00 0.00 C ATOM 751 CE LYS A 47 48.972 -9.471 -1.784 1.00 0.00 C ATOM 752 NZ LYS A 47 50.063 -9.699 -0.806 1.00 0.00 N ATOM 0 H LYS A 47 44.090 -7.531 1.773 1.00 0.00 H new ATOM 0 HA LYS A 47 45.432 -10.085 1.789 1.00 0.00 H new ATOM 0 HB2 LYS A 47 45.329 -8.478 -0.172 1.00 0.00 H new ATOM 0 HB3 LYS A 47 46.377 -7.402 0.731 1.00 0.00 H new ATOM 0 HG2 LYS A 47 48.104 -9.188 0.838 1.00 0.00 H new ATOM 0 HG3 LYS A 47 47.058 -10.246 -0.088 1.00 0.00 H new ATOM 0 HD2 LYS A 47 47.053 -8.515 -1.935 1.00 0.00 H new ATOM 0 HD3 LYS A 47 48.236 -7.602 -1.019 1.00 0.00 H new ATOM 0 HE2 LYS A 47 48.560 -10.430 -2.098 1.00 0.00 H new ATOM 0 HE3 LYS A 47 49.378 -8.992 -2.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 50.872 -10.143 -1.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 50.359 -8.789 -0.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 49.724 -10.324 -0.047 1.00 0.00 H new ATOM 766 N TYR A 48 46.600 -7.515 3.524 1.00 0.00 N ATOM 767 CA TYR A 48 47.553 -7.181 4.579 1.00 0.00 C ATOM 768 C TYR A 48 47.239 -7.929 5.863 1.00 0.00 C ATOM 769 O TYR A 48 48.142 -8.278 6.614 1.00 0.00 O ATOM 770 CB TYR A 48 47.668 -5.644 4.825 1.00 0.00 C ATOM 771 CG TYR A 48 46.566 -5.004 5.676 1.00 0.00 C ATOM 772 CD1 TYR A 48 46.514 -5.201 7.056 1.00 0.00 C ATOM 773 CD2 TYR A 48 45.605 -4.186 5.104 1.00 0.00 C ATOM 774 CE1 TYR A 48 45.535 -4.610 7.829 1.00 0.00 C ATOM 775 CE2 TYR A 48 44.619 -3.589 5.876 1.00 0.00 C ATOM 776 CZ TYR A 48 44.591 -3.807 7.234 1.00 0.00 C ATOM 777 OH TYR A 48 43.612 -3.215 8.004 1.00 0.00 O ATOM 0 H TYR A 48 46.012 -6.741 3.214 1.00 0.00 H new ATOM 0 HA TYR A 48 48.532 -7.509 4.229 1.00 0.00 H new ATOM 0 HB2 TYR A 48 48.627 -5.446 5.303 1.00 0.00 H new ATOM 0 HB3 TYR A 48 47.685 -5.144 3.857 1.00 0.00 H new ATOM 0 HD1 TYR A 48 47.255 -5.829 7.529 1.00 0.00 H new ATOM 0 HD2 TYR A 48 45.624 -4.010 4.039 1.00 0.00 H new ATOM 0 HE1 TYR A 48 45.511 -4.778 8.896 1.00 0.00 H new ATOM 0 HE2 TYR A 48 43.877 -2.956 5.413 1.00 0.00 H new ATOM 0 HH TYR A 48 43.025 -2.679 7.431 1.00 0.00 H new ATOM 787 N LYS A 49 45.956 -8.193 6.110 1.00 0.00 N ATOM 788 CA LYS A 49 45.570 -8.918 7.306 1.00 0.00 C ATOM 789 C LYS A 49 46.070 -10.357 7.241 1.00 0.00 C ATOM 790 O LYS A 49 46.543 -10.899 8.230 1.00 0.00 O ATOM 791 CB LYS A 49 44.054 -8.867 7.545 1.00 0.00 C ATOM 792 CG LYS A 49 43.214 -9.502 6.450 1.00 0.00 C ATOM 793 CD LYS A 49 41.740 -9.528 6.825 1.00 0.00 C ATOM 794 CE LYS A 49 41.176 -8.125 7.011 1.00 0.00 C ATOM 795 NZ LYS A 49 39.772 -8.150 7.479 1.00 0.00 N ATOM 0 H LYS A 49 45.182 -7.918 5.505 1.00 0.00 H new ATOM 0 HA LYS A 49 46.041 -8.426 8.157 1.00 0.00 H new ATOM 0 HB2 LYS A 49 43.832 -9.366 8.489 1.00 0.00 H new ATOM 0 HB3 LYS A 49 43.753 -7.825 7.656 1.00 0.00 H new ATOM 0 HG2 LYS A 49 43.345 -8.947 5.521 1.00 0.00 H new ATOM 0 HG3 LYS A 49 43.562 -10.518 6.266 1.00 0.00 H new ATOM 0 HD2 LYS A 49 41.177 -10.046 6.048 1.00 0.00 H new ATOM 0 HD3 LYS A 49 41.610 -10.097 7.746 1.00 0.00 H new ATOM 0 HE2 LYS A 49 41.788 -7.580 7.730 1.00 0.00 H new ATOM 0 HE3 LYS A 49 41.234 -7.583 6.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 39.427 -7.176 7.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 39.182 -8.647 6.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 39.719 -8.645 8.392 1.00 0.00 H new ATOM 809 N HIS A 50 46.001 -10.961 6.054 1.00 0.00 N ATOM 810 CA HIS A 50 46.498 -12.323 5.873 1.00 0.00 C ATOM 811 C HIS A 50 48.015 -12.347 5.998 1.00 0.00 C ATOM 812 O HIS A 50 48.597 -13.289 6.541 1.00 0.00 O ATOM 813 CB HIS A 50 46.065 -12.899 4.520 1.00 0.00 C ATOM 814 CG HIS A 50 44.613 -13.275 4.455 1.00 0.00 C ATOM 815 ND1 HIS A 50 43.810 -12.997 3.372 1.00 0.00 N ATOM 816 CD2 HIS A 50 43.829 -13.933 5.342 1.00 0.00 C ATOM 817 CE1 HIS A 50 42.598 -13.462 3.588 1.00 0.00 C ATOM 818 NE2 HIS A 50 42.580 -14.038 4.780 1.00 0.00 N ATOM 0 H HIS A 50 45.611 -10.534 5.214 1.00 0.00 H new ATOM 0 HA HIS A 50 46.066 -12.948 6.655 1.00 0.00 H new ATOM 0 HB2 HIS A 50 46.276 -12.167 3.740 1.00 0.00 H new ATOM 0 HB3 HIS A 50 46.668 -13.780 4.301 1.00 0.00 H new ATOM 0 HD2 HIS A 50 44.130 -14.305 6.310 1.00 0.00 H new ATOM 0 HE1 HIS A 50 41.761 -13.387 2.909 1.00 0.00 H new ATOM 0 HE2 HIS A 50 41.771 -14.486 5.210 1.00 0.00 H new ATOM 826 N HIS A 51 48.646 -11.290 5.515 1.00 0.00 N ATOM 827 CA HIS A 51 50.094 -11.156 5.590 1.00 0.00 C ATOM 828 C HIS A 51 50.525 -10.848 7.026 1.00 0.00 C ATOM 829 O HIS A 51 51.673 -11.046 7.394 1.00 0.00 O ATOM 830 CB HIS A 51 50.577 -10.046 4.629 1.00 0.00 C ATOM 831 CG HIS A 51 52.074 -9.856 4.583 1.00 0.00 C ATOM 832 ND1 HIS A 51 52.878 -10.420 3.617 1.00 0.00 N ATOM 833 CD2 HIS A 51 52.905 -9.145 5.388 1.00 0.00 C ATOM 834 CE1 HIS A 51 54.133 -10.072 3.828 1.00 0.00 C ATOM 835 NE2 HIS A 51 54.175 -9.298 4.896 1.00 0.00 N ATOM 0 H HIS A 51 48.175 -10.506 5.063 1.00 0.00 H new ATOM 0 HA HIS A 51 50.550 -12.099 5.288 1.00 0.00 H new ATOM 0 HB2 HIS A 51 50.223 -10.276 3.624 1.00 0.00 H new ATOM 0 HB3 HIS A 51 50.114 -9.104 4.923 1.00 0.00 H new ATOM 0 HD2 HIS A 51 52.619 -8.567 6.254 1.00 0.00 H new ATOM 0 HE1 HIS A 51 54.981 -10.370 3.229 1.00 0.00 H new ATOM 0 HE2 HIS A 51 55.017 -8.881 5.292 1.00 0.00 H new ATOM 843 N GLY A 52 49.593 -10.369 7.823 1.00 0.00 N ATOM 844 CA GLY A 52 49.903 -10.016 9.185 1.00 0.00 C ATOM 845 C GLY A 52 49.615 -11.126 10.175 1.00 0.00 C ATOM 846 O GLY A 52 50.373 -11.328 11.121 1.00 0.00 O ATOM 0 H GLY A 52 48.622 -10.217 7.550 1.00 0.00 H new ATOM 0 HA2 GLY A 52 50.957 -9.745 9.251 1.00 0.00 H new ATOM 0 HA3 GLY A 52 49.328 -9.133 9.463 1.00 0.00 H new