USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 279 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 24 HIS : no HE2:sc= -2.49 K(o=-3.2,f=-3.8!) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc= -0.719 USER MOD Single : A 19 MET CE :methyl -124:sc= -0.927 (180deg=-4.09!) USER MOD Single : A 28 LYS NZ :NH3+ -131:sc= 0.00418 (180deg=-0.0286) USER MOD Single : A 33 THR OG1 : rot -77:sc= 0.612 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -0.354 X(o=-0.35,f=0.08) USER MOD ----------------------------------------------------------------- ATOM 113 N LEU A 12 -10.207 2.178 1.562 1.00 0.00 N ATOM 114 CA LEU A 12 -8.875 2.143 2.155 1.00 0.00 C ATOM 115 C LEU A 12 -8.014 3.287 1.631 1.00 0.00 C ATOM 116 O LEU A 12 -6.964 3.599 2.196 1.00 0.00 O ATOM 117 CB LEU A 12 -8.198 0.803 1.858 1.00 0.00 C ATOM 118 CG LEU A 12 -8.469 -0.322 2.858 1.00 0.00 C ATOM 119 CD1 LEU A 12 -9.962 -0.588 2.970 1.00 0.00 C ATOM 120 CD2 LEU A 12 -7.729 -1.587 2.451 1.00 0.00 C ATOM 0 HA LEU A 12 -8.982 2.259 3.234 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.516 0.469 0.871 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.121 0.966 1.808 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.102 -0.009 3.836 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.136 -1.391 3.686 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.468 0.316 3.309 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -10.354 -0.879 1.995 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.934 -2.377 3.174 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.065 -1.903 1.463 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.658 -1.389 2.424 1.00 0.00 H new ATOM 132 N LEU A 13 -8.465 3.912 0.549 1.00 0.00 N ATOM 133 CA LEU A 13 -7.737 5.025 -0.051 1.00 0.00 C ATOM 134 C LEU A 13 -8.103 6.343 0.624 1.00 0.00 C ATOM 135 O LEU A 13 -7.291 7.265 0.688 1.00 0.00 O ATOM 136 CB LEU A 13 -8.036 5.107 -1.549 1.00 0.00 C ATOM 137 CG LEU A 13 -7.418 4.010 -2.418 1.00 0.00 C ATOM 138 CD1 LEU A 13 -5.914 4.206 -2.535 1.00 0.00 C ATOM 139 CD2 LEU A 13 -7.736 2.636 -1.848 1.00 0.00 C ATOM 0 H LEU A 13 -9.331 3.667 0.069 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.671 4.848 0.092 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -9.117 5.085 -1.685 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.688 6.073 -1.916 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.851 4.076 -3.416 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.491 3.417 -3.157 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.708 5.175 -2.989 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.464 4.167 -1.543 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.289 1.868 -2.479 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.331 2.558 -0.839 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.817 2.496 -1.817 1.00 0.00 H new ATOM 151 N GLU A 14 -9.331 6.422 1.129 1.00 0.00 N ATOM 152 CA GLU A 14 -9.803 7.627 1.801 1.00 0.00 C ATOM 153 C GLU A 14 -8.728 8.191 2.726 1.00 0.00 C ATOM 154 O GLU A 14 -8.290 9.333 2.586 1.00 0.00 O ATOM 155 CB GLU A 14 -11.073 7.327 2.601 1.00 0.00 C ATOM 156 CG GLU A 14 -12.354 7.605 1.834 1.00 0.00 C ATOM 157 CD GLU A 14 -13.596 7.408 2.682 1.00 0.00 C ATOM 158 OE1 GLU A 14 -13.869 8.269 3.543 1.00 0.00 O ATOM 159 OE2 GLU A 14 -14.294 6.392 2.483 1.00 0.00 O ATOM 0 H GLU A 14 -10.015 5.667 1.085 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.029 8.372 1.039 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -11.062 6.281 2.906 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -11.068 7.925 3.512 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -12.333 8.628 1.458 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -12.403 6.948 0.966 1.00 0.00 H new ATOM 166 N PRO A 15 -8.291 7.371 3.694 1.00 0.00 N ATOM 167 CA PRO A 15 -7.262 7.766 4.660 1.00 0.00 C ATOM 168 C PRO A 15 -5.885 7.902 4.019 1.00 0.00 C ATOM 169 O PRO A 15 -5.123 8.812 4.348 1.00 0.00 O ATOM 170 CB PRO A 15 -7.269 6.619 5.674 1.00 0.00 C ATOM 171 CG PRO A 15 -7.785 5.446 4.914 1.00 0.00 C ATOM 172 CD PRO A 15 -8.768 5.996 3.918 1.00 0.00 C ATOM 0 HA PRO A 15 -7.468 8.743 5.098 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.269 6.429 6.064 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.906 6.849 6.528 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -6.974 4.920 4.411 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.265 4.730 5.581 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.772 5.416 2.995 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.786 5.982 4.308 1.00 0.00 H new ATOM 180 N LEU A 16 -5.573 6.992 3.103 1.00 0.00 N ATOM 181 CA LEU A 16 -4.287 7.011 2.414 1.00 0.00 C ATOM 182 C LEU A 16 -4.226 8.153 1.405 1.00 0.00 C ATOM 183 O LEU A 16 -3.153 8.501 0.909 1.00 0.00 O ATOM 184 CB LEU A 16 -4.046 5.676 1.706 1.00 0.00 C ATOM 185 CG LEU A 16 -3.903 4.452 2.611 1.00 0.00 C ATOM 186 CD1 LEU A 16 -3.675 3.198 1.781 1.00 0.00 C ATOM 187 CD2 LEU A 16 -2.766 4.652 3.603 1.00 0.00 C ATOM 0 H LEU A 16 -6.192 6.232 2.820 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.506 7.167 3.158 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.872 5.499 1.017 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.142 5.765 1.104 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.830 4.328 3.171 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.576 2.337 2.442 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.522 3.046 1.112 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.764 3.311 1.193 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.679 3.771 4.239 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.832 4.802 3.061 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.972 5.526 4.221 1.00 0.00 H new ATOM 199 N LEU A 17 -5.382 8.735 1.107 1.00 0.00 N ATOM 200 CA LEU A 17 -5.461 9.841 0.159 1.00 0.00 C ATOM 201 C LEU A 17 -5.452 11.182 0.885 1.00 0.00 C ATOM 202 O LEU A 17 -4.731 12.102 0.501 1.00 0.00 O ATOM 203 CB LEU A 17 -6.725 9.718 -0.694 1.00 0.00 C ATOM 204 CG LEU A 17 -6.709 8.624 -1.762 1.00 0.00 C ATOM 205 CD1 LEU A 17 -8.084 8.478 -2.397 1.00 0.00 C ATOM 206 CD2 LEU A 17 -5.660 8.927 -2.822 1.00 0.00 C ATOM 0 H LEU A 17 -6.278 8.459 1.508 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.586 9.794 -0.490 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.571 9.538 -0.031 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -6.903 10.675 -1.185 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.450 7.680 -1.283 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.054 7.695 -3.155 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.812 8.213 -1.631 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.372 9.421 -2.861 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.663 8.137 -3.573 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.888 9.881 -3.297 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.676 8.980 -2.356 1.00 0.00 H new ATOM 218 N ALA A 18 -6.258 11.285 1.937 1.00 0.00 N ATOM 219 CA ALA A 18 -6.339 12.512 2.719 1.00 0.00 C ATOM 220 C ALA A 18 -5.004 12.829 3.385 1.00 0.00 C ATOM 221 O ALA A 18 -4.740 13.973 3.753 1.00 0.00 O ATOM 222 CB ALA A 18 -7.439 12.399 3.765 1.00 0.00 C ATOM 0 H ALA A 18 -6.864 10.534 2.267 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.580 13.330 2.041 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.489 13.322 4.342 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.395 12.228 3.270 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.222 11.565 4.433 1.00 0.00 H new ATOM 228 N MET A 19 -4.167 11.809 3.535 1.00 0.00 N ATOM 229 CA MET A 19 -2.858 11.980 4.156 1.00 0.00 C ATOM 230 C MET A 19 -1.892 12.679 3.205 1.00 0.00 C ATOM 231 O MET A 19 -0.922 13.300 3.636 1.00 0.00 O ATOM 232 CB MET A 19 -2.287 10.623 4.575 1.00 0.00 C ATOM 233 CG MET A 19 -3.007 10.001 5.761 1.00 0.00 C ATOM 234 SD MET A 19 -2.277 10.471 7.341 1.00 0.00 S ATOM 235 CE MET A 19 -1.419 8.962 7.780 1.00 0.00 C ATOM 0 H MET A 19 -4.371 10.855 3.236 1.00 0.00 H new ATOM 0 HA MET A 19 -2.983 12.603 5.042 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.340 9.939 3.728 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.232 10.743 4.823 1.00 0.00 H new ATOM 0 HG2 MET A 19 -4.054 10.303 5.745 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.987 8.915 5.665 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.757 8.623 8.759 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.631 8.193 7.037 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.346 9.150 7.812 1.00 0.00 H new ATOM 245 N GLY A 20 -2.165 12.574 1.908 1.00 0.00 N ATOM 246 CA GLY A 20 -1.311 13.201 0.917 1.00 0.00 C ATOM 247 C GLY A 20 -0.863 12.231 -0.159 1.00 0.00 C ATOM 248 O GLY A 20 -0.589 12.632 -1.291 1.00 0.00 O ATOM 0 H GLY A 20 -2.963 12.066 1.526 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.845 14.031 0.454 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.435 13.621 1.411 1.00 0.00 H new ATOM 252 N PHE A 21 -0.786 10.952 0.194 1.00 0.00 N ATOM 253 CA PHE A 21 -0.366 9.923 -0.750 1.00 0.00 C ATOM 254 C PHE A 21 -1.386 9.765 -1.873 1.00 0.00 C ATOM 255 O PHE A 21 -2.597 9.795 -1.654 1.00 0.00 O ATOM 256 CB PHE A 21 -0.174 8.588 -0.028 1.00 0.00 C ATOM 257 CG PHE A 21 0.468 8.723 1.323 1.00 0.00 C ATOM 258 CD1 PHE A 21 1.847 8.773 1.448 1.00 0.00 C ATOM 259 CD2 PHE A 21 -0.308 8.802 2.469 1.00 0.00 C ATOM 260 CE1 PHE A 21 2.440 8.897 2.690 1.00 0.00 C ATOM 261 CE2 PHE A 21 0.280 8.926 3.714 1.00 0.00 C ATOM 262 CZ PHE A 21 1.655 8.975 3.824 1.00 0.00 C ATOM 0 H PHE A 21 -1.009 10.604 1.126 1.00 0.00 H new ATOM 0 HA PHE A 21 0.583 10.232 -1.187 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.144 8.103 0.086 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.438 7.934 -0.648 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.466 8.714 0.565 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.384 8.766 2.388 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.516 8.933 2.774 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.336 8.984 4.599 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.117 9.074 4.795 1.00 0.00 H new ATOM 272 N PRO A 22 -0.886 9.593 -3.106 1.00 0.00 N ATOM 273 CA PRO A 22 -1.736 9.427 -4.288 1.00 0.00 C ATOM 274 C PRO A 22 -2.469 8.089 -4.293 1.00 0.00 C ATOM 275 O PRO A 22 -2.562 7.418 -3.265 1.00 0.00 O ATOM 276 CB PRO A 22 -0.743 9.496 -5.451 1.00 0.00 C ATOM 277 CG PRO A 22 0.557 9.067 -4.865 1.00 0.00 C ATOM 278 CD PRO A 22 0.547 9.547 -3.440 1.00 0.00 C ATOM 0 HA PRO A 22 -2.521 10.181 -4.334 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.044 8.841 -6.268 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.680 10.505 -5.858 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.667 7.984 -4.911 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.394 9.496 -5.416 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.091 8.868 -2.783 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.014 10.527 -3.343 1.00 0.00 H new ATOM 286 N VAL A 23 -2.987 7.707 -5.455 1.00 0.00 N ATOM 287 CA VAL A 23 -3.711 6.449 -5.594 1.00 0.00 C ATOM 288 C VAL A 23 -2.761 5.303 -5.924 1.00 0.00 C ATOM 289 O VAL A 23 -2.687 4.314 -5.195 1.00 0.00 O ATOM 290 CB VAL A 23 -4.790 6.539 -6.689 1.00 0.00 C ATOM 291 CG1 VAL A 23 -5.255 5.149 -7.096 1.00 0.00 C ATOM 292 CG2 VAL A 23 -5.962 7.384 -6.213 1.00 0.00 C ATOM 0 H VAL A 23 -2.919 8.251 -6.315 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.193 6.254 -4.636 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.355 7.021 -7.565 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.017 5.233 -7.871 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -4.408 4.580 -7.480 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.673 4.637 -6.229 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.715 7.437 -6.999 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.398 6.932 -5.322 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.613 8.389 -5.976 1.00 0.00 H new ATOM 302 N HIS A 24 -2.035 5.443 -7.029 1.00 0.00 N ATOM 303 CA HIS A 24 -1.088 4.419 -7.457 1.00 0.00 C ATOM 304 C HIS A 24 -0.187 3.996 -6.301 1.00 0.00 C ATOM 305 O HIS A 24 0.254 2.848 -6.231 1.00 0.00 O ATOM 306 CB HIS A 24 -0.239 4.934 -8.619 1.00 0.00 C ATOM 307 CG HIS A 24 -0.049 6.420 -8.610 1.00 0.00 C ATOM 308 ND1 HIS A 24 -0.332 7.221 -9.696 1.00 0.00 N ATOM 309 CD2 HIS A 24 0.396 7.250 -7.639 1.00 0.00 C ATOM 310 CE1 HIS A 24 -0.068 8.479 -9.394 1.00 0.00 C ATOM 311 NE2 HIS A 24 0.376 8.524 -8.150 1.00 0.00 N ATOM 0 H HIS A 24 -2.084 6.255 -7.644 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.655 3.550 -7.789 1.00 0.00 H new ATOM 0 HB2 HIS A 24 0.738 4.451 -8.587 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -0.708 4.642 -9.558 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -0.690 6.893 -10.593 1.00 0.00 H new ATOM 0 HD2 HIS A 24 0.709 6.964 -6.646 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.193 9.327 -10.051 1.00 0.00 H new ATOM 320 N THR A 25 0.084 4.930 -5.395 1.00 0.00 N ATOM 321 CA THR A 25 0.934 4.655 -4.243 1.00 0.00 C ATOM 322 C THR A 25 0.167 3.905 -3.161 1.00 0.00 C ATOM 323 O THR A 25 0.529 2.788 -2.791 1.00 0.00 O ATOM 324 CB THR A 25 1.506 5.953 -3.644 1.00 0.00 C ATOM 325 OG1 THR A 25 2.400 6.571 -4.578 1.00 0.00 O ATOM 326 CG2 THR A 25 2.241 5.671 -2.343 1.00 0.00 C ATOM 0 H THR A 25 -0.273 5.884 -5.437 1.00 0.00 H new ATOM 0 HA THR A 25 1.757 4.034 -4.598 1.00 0.00 H new ATOM 0 HB THR A 25 0.675 6.627 -3.435 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.758 7.397 -4.191 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.636 6.603 -1.939 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.552 5.227 -1.625 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.063 4.980 -2.532 1.00 0.00 H new ATOM 334 N ALA A 26 -0.896 4.524 -2.657 1.00 0.00 N ATOM 335 CA ALA A 26 -1.716 3.913 -1.619 1.00 0.00 C ATOM 336 C ALA A 26 -2.097 2.484 -1.990 1.00 0.00 C ATOM 337 O ALA A 26 -2.203 1.614 -1.125 1.00 0.00 O ATOM 338 CB ALA A 26 -2.964 4.748 -1.372 1.00 0.00 C ATOM 0 H ALA A 26 -1.209 5.449 -2.951 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.129 3.877 -0.701 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.567 4.280 -0.594 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.675 5.749 -1.053 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.545 4.814 -2.292 1.00 0.00 H new ATOM 344 N LEU A 27 -2.303 2.249 -3.282 1.00 0.00 N ATOM 345 CA LEU A 27 -2.674 0.924 -3.768 1.00 0.00 C ATOM 346 C LEU A 27 -1.521 -0.060 -3.601 1.00 0.00 C ATOM 347 O LEU A 27 -1.722 -1.207 -3.202 1.00 0.00 O ATOM 348 CB LEU A 27 -3.089 0.997 -5.239 1.00 0.00 C ATOM 349 CG LEU A 27 -4.309 1.865 -5.550 1.00 0.00 C ATOM 350 CD1 LEU A 27 -4.269 2.344 -6.992 1.00 0.00 C ATOM 351 CD2 LEU A 27 -5.594 1.096 -5.277 1.00 0.00 C ATOM 0 H LEU A 27 -2.220 2.958 -4.011 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.518 0.570 -3.176 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.244 1.373 -5.816 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.289 -0.015 -5.590 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.286 2.738 -4.898 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.145 2.960 -7.195 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.366 2.932 -7.155 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.267 1.484 -7.661 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.452 1.729 -5.504 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.625 0.205 -5.904 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.627 0.803 -4.228 1.00 0.00 H new ATOM 363 N LYS A 28 -0.311 0.397 -3.908 1.00 0.00 N ATOM 364 CA LYS A 28 0.876 -0.441 -3.789 1.00 0.00 C ATOM 365 C LYS A 28 1.061 -0.923 -2.354 1.00 0.00 C ATOM 366 O LYS A 28 1.240 -2.115 -2.108 1.00 0.00 O ATOM 367 CB LYS A 28 2.117 0.331 -4.243 1.00 0.00 C ATOM 368 CG LYS A 28 2.422 0.178 -5.723 1.00 0.00 C ATOM 369 CD LYS A 28 3.636 0.997 -6.130 1.00 0.00 C ATOM 370 CE LYS A 28 3.241 2.398 -6.569 1.00 0.00 C ATOM 371 NZ LYS A 28 2.794 2.430 -7.989 1.00 0.00 N ATOM 0 H LYS A 28 -0.127 1.343 -4.241 1.00 0.00 H new ATOM 0 HA LYS A 28 0.741 -1.312 -4.431 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.980 1.388 -4.017 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.977 -0.009 -3.666 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.598 -0.873 -5.952 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.557 0.492 -6.308 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.331 1.059 -5.293 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.160 0.494 -6.943 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.440 2.767 -5.928 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.088 3.071 -6.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.283 3.199 -8.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.019 1.522 -8.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.767 2.591 -8.026 1.00 0.00 H new ATOM 385 N ALA A 29 1.014 0.011 -1.410 1.00 0.00 N ATOM 386 CA ALA A 29 1.172 -0.319 0.001 1.00 0.00 C ATOM 387 C ALA A 29 0.025 -1.197 0.491 1.00 0.00 C ATOM 388 O ALA A 29 0.224 -2.097 1.308 1.00 0.00 O ATOM 389 CB ALA A 29 1.261 0.951 0.834 1.00 0.00 C ATOM 0 H ALA A 29 0.868 1.003 -1.597 1.00 0.00 H new ATOM 0 HA ALA A 29 2.099 -0.880 0.116 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.379 0.689 1.885 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.118 1.540 0.509 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.350 1.535 0.706 1.00 0.00 H new ATOM 395 N LEU A 30 -1.175 -0.929 -0.012 1.00 0.00 N ATOM 396 CA LEU A 30 -2.355 -1.694 0.376 1.00 0.00 C ATOM 397 C LEU A 30 -2.246 -3.140 -0.098 1.00 0.00 C ATOM 398 O LEU A 30 -2.302 -4.072 0.704 1.00 0.00 O ATOM 399 CB LEU A 30 -3.617 -1.051 -0.201 1.00 0.00 C ATOM 400 CG LEU A 30 -4.102 0.220 0.497 1.00 0.00 C ATOM 401 CD1 LEU A 30 -5.044 1.000 -0.406 1.00 0.00 C ATOM 402 CD2 LEU A 30 -4.784 -0.123 1.814 1.00 0.00 C ATOM 0 H LEU A 30 -1.357 -0.188 -0.689 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.418 -1.691 1.464 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.435 -0.818 -1.250 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.421 -1.787 -0.172 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.236 0.847 0.711 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.378 1.901 0.108 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.523 1.278 -1.322 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.907 0.382 -0.652 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.123 0.793 2.298 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.640 -0.770 1.623 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.078 -0.638 2.466 1.00 0.00 H new ATOM 414 N ALA A 31 -2.088 -3.319 -1.405 1.00 0.00 N ATOM 415 CA ALA A 31 -1.966 -4.651 -1.985 1.00 0.00 C ATOM 416 C ALA A 31 -0.794 -5.411 -1.374 1.00 0.00 C ATOM 417 O ALA A 31 -0.792 -6.641 -1.335 1.00 0.00 O ATOM 418 CB ALA A 31 -1.806 -4.556 -3.495 1.00 0.00 C ATOM 0 H ALA A 31 -2.041 -2.558 -2.083 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.879 -5.203 -1.761 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.716 -5.558 -3.915 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -2.677 -4.060 -3.923 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.910 -3.982 -3.731 1.00 0.00 H new ATOM 424 N ALA A 32 0.202 -4.670 -0.899 1.00 0.00 N ATOM 425 CA ALA A 32 1.380 -5.275 -0.288 1.00 0.00 C ATOM 426 C ALA A 32 1.084 -5.736 1.135 1.00 0.00 C ATOM 427 O ALA A 32 1.342 -6.886 1.493 1.00 0.00 O ATOM 428 CB ALA A 32 2.541 -4.293 -0.296 1.00 0.00 C ATOM 0 H ALA A 32 0.217 -3.650 -0.925 1.00 0.00 H new ATOM 0 HA ALA A 32 1.655 -6.151 -0.876 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.414 -4.758 0.163 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.776 -4.016 -1.324 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.267 -3.401 0.267 1.00 0.00 H new ATOM 434 N THR A 33 0.542 -4.832 1.945 1.00 0.00 N ATOM 435 CA THR A 33 0.213 -5.146 3.330 1.00 0.00 C ATOM 436 C THR A 33 -0.848 -6.238 3.409 1.00 0.00 C ATOM 437 O THR A 33 -0.738 -7.167 4.208 1.00 0.00 O ATOM 438 CB THR A 33 -0.290 -3.901 4.084 1.00 0.00 C ATOM 439 OG1 THR A 33 -1.388 -3.312 3.378 1.00 0.00 O ATOM 440 CG2 THR A 33 0.825 -2.878 4.244 1.00 0.00 C ATOM 0 H THR A 33 0.321 -3.876 1.666 1.00 0.00 H new ATOM 0 HA THR A 33 1.130 -5.500 3.800 1.00 0.00 H new ATOM 0 HB THR A 33 -0.621 -4.212 5.075 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.050 -2.811 2.607 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.446 -2.007 4.779 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.647 -3.321 4.807 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.182 -2.572 3.261 1.00 0.00 H new ATOM 448 N GLY A 34 -1.876 -6.120 2.574 1.00 0.00 N ATOM 449 CA GLY A 34 -2.942 -7.105 2.566 1.00 0.00 C ATOM 450 C GLY A 34 -4.317 -6.471 2.639 1.00 0.00 C ATOM 451 O GLY A 34 -5.237 -7.036 3.230 1.00 0.00 O ATOM 0 H GLY A 34 -1.990 -5.360 1.903 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.870 -7.706 1.660 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.813 -7.783 3.410 1.00 0.00 H new ATOM 455 N ARG A 35 -4.457 -5.293 2.038 1.00 0.00 N ATOM 456 CA ARG A 35 -5.729 -4.581 2.040 1.00 0.00 C ATOM 457 C ARG A 35 -6.434 -4.732 3.385 1.00 0.00 C ATOM 458 O ARG A 35 -7.653 -4.897 3.445 1.00 0.00 O ATOM 459 CB ARG A 35 -6.630 -5.100 0.919 1.00 0.00 C ATOM 460 CG ARG A 35 -6.032 -4.935 -0.469 1.00 0.00 C ATOM 461 CD ARG A 35 -6.776 -5.769 -1.499 1.00 0.00 C ATOM 462 NE ARG A 35 -6.497 -5.331 -2.864 1.00 0.00 N ATOM 463 CZ ARG A 35 -5.407 -5.680 -3.539 1.00 0.00 C ATOM 464 NH1 ARG A 35 -4.500 -6.468 -2.979 1.00 0.00 N ATOM 465 NH2 ARG A 35 -5.223 -5.241 -4.778 1.00 0.00 N ATOM 0 H ARG A 35 -3.705 -4.812 1.544 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.525 -3.523 1.872 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.839 -6.156 1.092 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.584 -4.575 0.959 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.065 -3.884 -0.758 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.982 -5.228 -0.451 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.494 -6.816 -1.390 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.848 -5.706 -1.310 1.00 0.00 H new ATOM 0 HE ARG A 35 -7.176 -4.724 -3.324 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.638 -6.808 -2.027 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.664 -6.734 -3.500 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.919 -4.635 -5.213 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.386 -5.510 -5.295 1.00 0.00 H new ATOM 479 N LYS A 36 -5.659 -4.674 4.463 1.00 0.00 N ATOM 480 CA LYS A 36 -6.208 -4.803 5.808 1.00 0.00 C ATOM 481 C LYS A 36 -6.776 -3.473 6.294 1.00 0.00 C ATOM 482 O LYS A 36 -7.968 -3.362 6.580 1.00 0.00 O ATOM 483 CB LYS A 36 -5.130 -5.294 6.776 1.00 0.00 C ATOM 484 CG LYS A 36 -4.874 -6.789 6.695 1.00 0.00 C ATOM 485 CD LYS A 36 -4.307 -7.330 7.997 1.00 0.00 C ATOM 486 CE LYS A 36 -3.897 -8.788 7.863 1.00 0.00 C ATOM 487 NZ LYS A 36 -2.512 -8.929 7.335 1.00 0.00 N ATOM 0 H LYS A 36 -4.649 -4.538 4.431 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.017 -5.533 5.775 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.200 -4.763 6.571 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.424 -5.039 7.794 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -5.804 -7.306 6.460 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -4.180 -6.996 5.881 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -3.444 -6.734 8.295 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -5.051 -7.231 8.788 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.966 -9.275 8.836 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -4.593 -9.301 7.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -2.271 -9.938 7.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -2.452 -8.486 6.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -1.845 -8.462 7.981 1.00 0.00 H new ATOM 501 N THR A 37 -5.914 -2.465 6.385 1.00 0.00 N ATOM 502 CA THR A 37 -6.329 -1.143 6.835 1.00 0.00 C ATOM 503 C THR A 37 -5.294 -0.086 6.467 1.00 0.00 C ATOM 504 O THR A 37 -4.095 -0.362 6.438 1.00 0.00 O ATOM 505 CB THR A 37 -6.556 -1.114 8.359 1.00 0.00 C ATOM 506 OG1 THR A 37 -7.037 0.174 8.758 1.00 0.00 O ATOM 507 CG2 THR A 37 -5.269 -1.434 9.104 1.00 0.00 C ATOM 0 H THR A 37 -4.924 -2.540 6.153 1.00 0.00 H new ATOM 0 HA THR A 37 -7.269 -0.918 6.330 1.00 0.00 H new ATOM 0 HB THR A 37 -7.299 -1.872 8.608 1.00 0.00 H new ATOM 0 HG1 THR A 37 -7.180 0.184 9.727 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.454 -1.408 10.178 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.922 -2.427 8.820 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.508 -0.697 8.849 1.00 0.00 H new ATOM 515 N ALA A 38 -5.765 1.125 6.188 1.00 0.00 N ATOM 516 CA ALA A 38 -4.879 2.224 5.824 1.00 0.00 C ATOM 517 C ALA A 38 -3.587 2.178 6.632 1.00 0.00 C ATOM 518 O ALA A 38 -2.494 2.114 6.069 1.00 0.00 O ATOM 519 CB ALA A 38 -5.583 3.558 6.026 1.00 0.00 C ATOM 0 H ALA A 38 -6.755 1.370 6.207 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.622 2.117 4.770 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -4.910 4.370 5.750 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -6.475 3.597 5.400 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.869 3.663 7.072 1.00 0.00 H new ATOM 525 N GLU A 39 -3.719 2.210 7.955 1.00 0.00 N ATOM 526 CA GLU A 39 -2.561 2.174 8.839 1.00 0.00 C ATOM 527 C GLU A 39 -1.455 1.302 8.251 1.00 0.00 C ATOM 528 O GLU A 39 -0.363 1.785 7.954 1.00 0.00 O ATOM 529 CB GLU A 39 -2.961 1.647 10.219 1.00 0.00 C ATOM 530 CG GLU A 39 -3.955 2.537 10.945 1.00 0.00 C ATOM 531 CD GLU A 39 -4.637 1.829 12.100 1.00 0.00 C ATOM 532 OE1 GLU A 39 -5.007 0.648 11.936 1.00 0.00 O ATOM 533 OE2 GLU A 39 -4.800 2.455 13.168 1.00 0.00 O ATOM 0 H GLU A 39 -4.616 2.261 8.437 1.00 0.00 H new ATOM 0 HA GLU A 39 -2.183 3.191 8.942 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.391 0.652 10.108 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -2.066 1.541 10.832 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.439 3.421 11.319 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -4.710 2.883 10.239 1.00 0.00 H new ATOM 540 N GLU A 40 -1.747 0.016 8.087 1.00 0.00 N ATOM 541 CA GLU A 40 -0.777 -0.923 7.536 1.00 0.00 C ATOM 542 C GLU A 40 -0.036 -0.307 6.353 1.00 0.00 C ATOM 543 O GLU A 40 1.189 -0.391 6.262 1.00 0.00 O ATOM 544 CB GLU A 40 -1.474 -2.214 7.100 1.00 0.00 C ATOM 545 CG GLU A 40 -1.543 -3.267 8.192 1.00 0.00 C ATOM 546 CD GLU A 40 -2.627 -2.978 9.213 1.00 0.00 C ATOM 547 OE1 GLU A 40 -2.637 -1.859 9.767 1.00 0.00 O ATOM 548 OE2 GLU A 40 -3.465 -3.871 9.457 1.00 0.00 O ATOM 0 H GLU A 40 -2.647 -0.399 8.328 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.052 -1.156 8.315 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.486 -1.977 6.771 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.948 -2.628 6.240 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.725 -4.242 7.740 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.579 -3.325 8.697 1.00 0.00 H new ATOM 555 N ALA A 41 -0.787 0.310 5.447 1.00 0.00 N ATOM 556 CA ALA A 41 -0.203 0.941 4.270 1.00 0.00 C ATOM 557 C ALA A 41 0.855 1.966 4.666 1.00 0.00 C ATOM 558 O ALA A 41 1.939 2.011 4.081 1.00 0.00 O ATOM 559 CB ALA A 41 -1.288 1.597 3.429 1.00 0.00 C ATOM 0 H ALA A 41 -1.802 0.386 5.506 1.00 0.00 H new ATOM 0 HA ALA A 41 0.282 0.167 3.676 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.837 2.064 2.553 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.006 0.842 3.108 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.799 2.355 4.022 1.00 0.00 H new ATOM 565 N LEU A 42 0.535 2.787 5.659 1.00 0.00 N ATOM 566 CA LEU A 42 1.458 3.812 6.133 1.00 0.00 C ATOM 567 C LEU A 42 2.783 3.194 6.567 1.00 0.00 C ATOM 568 O LEU A 42 3.851 3.751 6.317 1.00 0.00 O ATOM 569 CB LEU A 42 0.838 4.587 7.297 1.00 0.00 C ATOM 570 CG LEU A 42 -0.006 5.804 6.919 1.00 0.00 C ATOM 571 CD1 LEU A 42 0.876 6.919 6.379 1.00 0.00 C ATOM 572 CD2 LEU A 42 -1.068 5.421 5.898 1.00 0.00 C ATOM 0 H LEU A 42 -0.357 2.763 6.152 1.00 0.00 H new ATOM 0 HA LEU A 42 1.652 4.499 5.309 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.215 3.902 7.872 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.641 4.917 7.956 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.507 6.167 7.817 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.257 7.777 6.115 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.598 7.213 7.141 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.405 6.568 5.493 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.659 6.300 5.641 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.587 5.032 5.001 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.720 4.656 6.320 1.00 0.00 H new ATOM 584 N ALA A 43 2.705 2.037 7.217 1.00 0.00 N ATOM 585 CA ALA A 43 3.898 1.341 7.682 1.00 0.00 C ATOM 586 C ALA A 43 4.720 0.817 6.509 1.00 0.00 C ATOM 587 O ALA A 43 5.914 0.549 6.646 1.00 0.00 O ATOM 588 CB ALA A 43 3.514 0.199 8.611 1.00 0.00 C ATOM 0 H ALA A 43 1.828 1.562 7.433 1.00 0.00 H new ATOM 0 HA ALA A 43 4.512 2.053 8.233 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.415 -0.312 8.951 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.975 0.596 9.472 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.876 -0.506 8.077 1.00 0.00 H new ATOM 594 N TRP A 44 4.075 0.673 5.358 1.00 0.00 N ATOM 595 CA TRP A 44 4.747 0.180 4.161 1.00 0.00 C ATOM 596 C TRP A 44 5.223 1.337 3.289 1.00 0.00 C ATOM 597 O TRP A 44 6.196 1.207 2.545 1.00 0.00 O ATOM 598 CB TRP A 44 3.810 -0.726 3.361 1.00 0.00 C ATOM 599 CG TRP A 44 4.394 -1.183 2.059 1.00 0.00 C ATOM 600 CD1 TRP A 44 4.954 -2.401 1.794 1.00 0.00 C ATOM 601 CD2 TRP A 44 4.477 -0.429 0.845 1.00 0.00 C ATOM 602 NE1 TRP A 44 5.380 -2.448 0.489 1.00 0.00 N ATOM 603 CE2 TRP A 44 5.098 -1.252 -0.115 1.00 0.00 C ATOM 604 CE3 TRP A 44 4.085 0.860 0.474 1.00 0.00 C ATOM 605 CZ2 TRP A 44 5.337 -0.825 -1.419 1.00 0.00 C ATOM 606 CZ3 TRP A 44 4.323 1.283 -0.820 1.00 0.00 C ATOM 607 CH2 TRP A 44 4.943 0.442 -1.754 1.00 0.00 C ATOM 0 H TRP A 44 3.087 0.891 5.228 1.00 0.00 H new ATOM 0 HA TRP A 44 5.617 -0.396 4.475 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.558 -1.598 3.964 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.879 -0.193 3.166 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.048 -3.208 2.506 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.833 -3.245 0.042 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.604 1.514 1.186 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.816 -1.471 -2.140 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 4.026 2.278 -1.116 1.00 0.00 H new ATOM 0 HH2 TRP A 44 5.113 0.801 -2.758 1.00 0.00 H new ATOM 618 N LEU A 45 4.533 2.467 3.384 1.00 0.00 N ATOM 619 CA LEU A 45 4.886 3.648 2.604 1.00 0.00 C ATOM 620 C LEU A 45 6.075 4.374 3.223 1.00 0.00 C ATOM 621 O LEU A 45 6.900 4.953 2.514 1.00 0.00 O ATOM 622 CB LEU A 45 3.689 4.596 2.506 1.00 0.00 C ATOM 623 CG LEU A 45 2.474 4.067 1.744 1.00 0.00 C ATOM 624 CD1 LEU A 45 1.192 4.671 2.296 1.00 0.00 C ATOM 625 CD2 LEU A 45 2.607 4.363 0.257 1.00 0.00 C ATOM 0 H LEU A 45 3.725 2.591 3.994 1.00 0.00 H new ATOM 0 HA LEU A 45 5.165 3.321 1.602 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.374 4.856 3.516 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.020 5.518 2.028 1.00 0.00 H new ATOM 0 HG LEU A 45 2.429 2.986 1.877 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.338 4.282 1.741 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.090 4.408 3.349 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.228 5.756 2.194 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.733 3.979 -0.270 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.678 5.440 0.105 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.505 3.882 -0.131 1.00 0.00 H new ATOM 637 N HIS A 46 6.159 4.339 4.549 1.00 0.00 N ATOM 638 CA HIS A 46 7.250 4.991 5.264 1.00 0.00 C ATOM 639 C HIS A 46 8.570 4.266 5.020 1.00 0.00 C ATOM 640 O HIS A 46 9.646 4.822 5.243 1.00 0.00 O ATOM 641 CB HIS A 46 6.950 5.039 6.762 1.00 0.00 C ATOM 642 CG HIS A 46 6.189 6.259 7.182 1.00 0.00 C ATOM 643 ND1 HIS A 46 6.790 7.366 7.741 1.00 0.00 N ATOM 644 CD2 HIS A 46 4.866 6.542 7.120 1.00 0.00 C ATOM 645 CE1 HIS A 46 5.871 8.278 8.006 1.00 0.00 C ATOM 646 NE2 HIS A 46 4.695 7.802 7.638 1.00 0.00 N ATOM 0 H HIS A 46 5.484 3.866 5.150 1.00 0.00 H new ATOM 0 HA HIS A 46 7.341 6.010 4.887 1.00 0.00 H new ATOM 0 HB2 HIS A 46 6.380 4.152 7.039 1.00 0.00 H new ATOM 0 HB3 HIS A 46 7.889 4.999 7.314 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.090 5.897 6.735 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.051 9.247 8.448 1.00 0.00 H new ATOM 0 HE2 HIS A 46 3.804 8.291 7.725 1.00 0.00 H new