USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=5 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 HD1:sc= -2.12 K(o=-2.9,f=-3.5) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc= -0.815 USER MOD Single : A 19 MET CE :methyl -101:sc= -0.214 (180deg=-1.56!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -75:sc= 0.572 USER MOD Single : A 36 LYS NZ :NH3+ 165:sc=-0.00417 (180deg=-0.108) 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=0.083) USER MOD ----------------------------------------------------------------- ATOM 113 N LEU A 12 -10.354 2.285 1.869 1.00 0.00 N ATOM 114 CA LEU A 12 -8.984 2.241 2.368 1.00 0.00 C ATOM 115 C LEU A 12 -8.167 3.406 1.818 1.00 0.00 C ATOM 116 O LEU A 12 -7.251 3.901 2.476 1.00 0.00 O ATOM 117 CB LEU A 12 -8.324 0.915 1.986 1.00 0.00 C ATOM 118 CG LEU A 12 -8.587 -0.261 2.926 1.00 0.00 C ATOM 119 CD1 LEU A 12 -10.051 -0.671 2.872 1.00 0.00 C ATOM 120 CD2 LEU A 12 -7.688 -1.437 2.574 1.00 0.00 C ATOM 0 HA LEU A 12 -9.016 2.324 3.454 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.662 0.638 0.987 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.247 1.072 1.926 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.357 0.054 3.944 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.219 -1.510 3.548 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.676 0.170 3.174 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -10.309 -0.967 1.855 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.889 -2.265 3.254 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.886 -1.752 1.549 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.644 -1.137 2.666 1.00 0.00 H new ATOM 132 N LEU A 13 -8.505 3.841 0.609 1.00 0.00 N ATOM 133 CA LEU A 13 -7.805 4.950 -0.029 1.00 0.00 C ATOM 134 C LEU A 13 -8.168 6.276 0.632 1.00 0.00 C ATOM 135 O LEU A 13 -7.354 7.197 0.685 1.00 0.00 O ATOM 136 CB LEU A 13 -8.141 5.001 -1.520 1.00 0.00 C ATOM 137 CG LEU A 13 -7.538 3.892 -2.382 1.00 0.00 C ATOM 138 CD1 LEU A 13 -6.020 3.909 -2.291 1.00 0.00 C ATOM 139 CD2 LEU A 13 -8.084 2.534 -1.963 1.00 0.00 C ATOM 0 H LEU A 13 -9.260 3.442 0.051 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.734 4.788 0.090 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -9.225 4.970 -1.629 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.809 5.961 -1.914 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.821 4.071 -3.419 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.609 3.112 -2.911 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.645 4.871 -2.641 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.716 3.756 -1.256 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.644 1.756 -2.587 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.832 2.347 -0.919 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.167 2.525 -2.082 1.00 0.00 H new ATOM 151 N GLU A 14 -9.395 6.364 1.136 1.00 0.00 N ATOM 152 CA GLU A 14 -9.865 7.577 1.794 1.00 0.00 C ATOM 153 C GLU A 14 -8.783 8.159 2.699 1.00 0.00 C ATOM 154 O GLU A 14 -8.355 9.302 2.540 1.00 0.00 O ATOM 155 CB GLU A 14 -11.125 7.285 2.611 1.00 0.00 C ATOM 156 CG GLU A 14 -12.416 7.544 1.853 1.00 0.00 C ATOM 157 CD GLU A 14 -12.903 8.973 2.002 1.00 0.00 C ATOM 158 OE1 GLU A 14 -12.203 9.891 1.526 1.00 0.00 O ATOM 159 OE2 GLU A 14 -13.984 9.172 2.594 1.00 0.00 O ATOM 0 H GLU A 14 -10.081 5.610 1.101 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.102 8.309 1.022 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -11.106 6.244 2.933 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -11.114 7.898 3.512 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -12.263 7.324 0.796 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -13.187 6.862 2.212 1.00 0.00 H new ATOM 166 N PRO A 15 -8.329 7.354 3.671 1.00 0.00 N ATOM 167 CA PRO A 15 -7.291 7.767 4.621 1.00 0.00 C ATOM 168 C PRO A 15 -5.924 7.904 3.961 1.00 0.00 C ATOM 169 O PRO A 15 -5.165 8.825 4.266 1.00 0.00 O ATOM 170 CB PRO A 15 -7.279 6.633 5.648 1.00 0.00 C ATOM 171 CG PRO A 15 -7.796 5.447 4.909 1.00 0.00 C ATOM 172 CD PRO A 15 -8.794 5.979 3.919 1.00 0.00 C ATOM 0 HA PRO A 15 -7.498 8.747 5.051 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.273 6.455 6.029 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.908 6.870 6.506 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -6.987 4.920 4.403 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.263 4.736 5.590 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.806 5.388 3.003 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.807 5.964 4.322 1.00 0.00 H new ATOM 180 N LEU A 16 -5.614 6.983 3.055 1.00 0.00 N ATOM 181 CA LEU A 16 -4.337 7.001 2.351 1.00 0.00 C ATOM 182 C LEU A 16 -4.297 8.126 1.322 1.00 0.00 C ATOM 183 O LEU A 16 -3.236 8.468 0.800 1.00 0.00 O ATOM 184 CB LEU A 16 -4.092 5.657 1.663 1.00 0.00 C ATOM 185 CG LEU A 16 -3.950 4.446 2.586 1.00 0.00 C ATOM 186 CD1 LEU A 16 -3.773 3.173 1.773 1.00 0.00 C ATOM 187 CD2 LEU A 16 -2.781 4.638 3.541 1.00 0.00 C ATOM 0 H LEU A 16 -6.230 6.214 2.791 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.550 7.176 3.084 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.915 5.469 0.974 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.186 5.739 1.062 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.863 4.353 3.175 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.674 2.322 2.447 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.642 3.028 1.131 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.877 3.256 1.158 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.695 3.767 4.190 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.860 4.757 2.970 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.949 5.528 4.148 1.00 0.00 H new ATOM 199 N LEU A 17 -5.461 8.701 1.038 1.00 0.00 N ATOM 200 CA LEU A 17 -5.560 9.791 0.073 1.00 0.00 C ATOM 201 C LEU A 17 -5.567 11.143 0.778 1.00 0.00 C ATOM 202 O LEU A 17 -4.822 12.051 0.409 1.00 0.00 O ATOM 203 CB LEU A 17 -6.826 9.637 -0.772 1.00 0.00 C ATOM 204 CG LEU A 17 -6.808 8.513 -1.809 1.00 0.00 C ATOM 205 CD1 LEU A 17 -8.184 8.342 -2.433 1.00 0.00 C ATOM 206 CD2 LEU A 17 -5.765 8.794 -2.881 1.00 0.00 C ATOM 0 H LEU A 17 -6.349 8.431 1.462 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.688 9.746 -0.579 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.669 9.472 -0.101 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.010 10.579 -1.289 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.542 7.583 -1.306 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.153 7.538 -3.168 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.908 8.095 -1.656 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.479 9.270 -2.922 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.766 7.984 -3.611 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.001 9.733 -3.381 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.780 8.866 -2.420 1.00 0.00 H new ATOM 218 N ALA A 18 -6.411 11.270 1.796 1.00 0.00 N ATOM 219 CA ALA A 18 -6.512 12.510 2.556 1.00 0.00 C ATOM 220 C ALA A 18 -5.198 12.829 3.262 1.00 0.00 C ATOM 221 O ALA A 18 -4.962 13.967 3.668 1.00 0.00 O ATOM 222 CB ALA A 18 -7.647 12.420 3.566 1.00 0.00 C ATOM 0 H ALA A 18 -7.035 10.529 2.114 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.726 13.319 1.857 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.710 13.353 4.126 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.587 12.246 3.042 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.457 11.596 4.254 1.00 0.00 H new ATOM 228 N MET A 19 -4.347 11.818 3.404 1.00 0.00 N ATOM 229 CA MET A 19 -3.057 11.993 4.061 1.00 0.00 C ATOM 230 C MET A 19 -2.065 12.688 3.134 1.00 0.00 C ATOM 231 O MET A 19 -1.113 13.320 3.589 1.00 0.00 O ATOM 232 CB MET A 19 -2.498 10.639 4.503 1.00 0.00 C ATOM 233 CG MET A 19 -3.239 10.031 5.682 1.00 0.00 C ATOM 234 SD MET A 19 -2.537 10.518 7.270 1.00 0.00 S ATOM 235 CE MET A 19 -1.888 8.952 7.847 1.00 0.00 C ATOM 0 H MET A 19 -4.527 10.870 3.073 1.00 0.00 H new ATOM 0 HA MET A 19 -3.207 12.620 4.940 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.539 9.946 3.662 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.447 10.758 4.767 1.00 0.00 H new ATOM 0 HG2 MET A 19 -4.285 10.334 5.644 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.218 8.944 5.598 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.572 8.522 8.578 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.781 8.269 7.004 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.914 9.110 8.311 1.00 0.00 H new ATOM 245 N GLY A 20 -2.294 12.566 1.830 1.00 0.00 N ATOM 246 CA GLY A 20 -1.412 13.187 0.859 1.00 0.00 C ATOM 247 C GLY A 20 -0.987 12.228 -0.235 1.00 0.00 C ATOM 248 O GLY A 20 -0.761 12.636 -1.375 1.00 0.00 O ATOM 0 H GLY A 20 -3.075 12.048 1.428 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.915 14.044 0.411 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.527 13.568 1.368 1.00 0.00 H new ATOM 252 N PHE A 21 -0.876 10.950 0.110 1.00 0.00 N ATOM 253 CA PHE A 21 -0.472 9.931 -0.851 1.00 0.00 C ATOM 254 C PHE A 21 -1.519 9.775 -1.950 1.00 0.00 C ATOM 255 O PHE A 21 -2.725 9.783 -1.700 1.00 0.00 O ATOM 256 CB PHE A 21 -0.255 8.591 -0.145 1.00 0.00 C ATOM 257 CG PHE A 21 0.409 8.721 1.196 1.00 0.00 C ATOM 258 CD1 PHE A 21 1.790 8.775 1.298 1.00 0.00 C ATOM 259 CD2 PHE A 21 -0.347 8.790 2.355 1.00 0.00 C ATOM 260 CE1 PHE A 21 2.404 8.894 2.530 1.00 0.00 C ATOM 261 CE2 PHE A 21 0.261 8.909 3.590 1.00 0.00 C ATOM 262 CZ PHE A 21 1.638 8.962 3.678 1.00 0.00 C ATOM 0 H PHE A 21 -1.060 10.595 1.048 1.00 0.00 H new ATOM 0 HA PHE A 21 0.465 10.249 -1.308 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.218 8.096 -0.018 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.353 7.948 -0.782 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.393 8.723 0.404 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.424 8.750 2.292 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.481 8.934 2.596 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.340 8.961 4.486 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.115 9.056 4.642 1.00 0.00 H new ATOM 272 N PRO A 22 -1.049 9.630 -3.198 1.00 0.00 N ATOM 273 CA PRO A 22 -1.927 9.470 -4.361 1.00 0.00 C ATOM 274 C PRO A 22 -2.639 8.122 -4.369 1.00 0.00 C ATOM 275 O PRO A 22 -2.697 7.434 -3.350 1.00 0.00 O ATOM 276 CB PRO A 22 -0.965 9.573 -5.548 1.00 0.00 C ATOM 277 CG PRO A 22 0.356 9.155 -5.002 1.00 0.00 C ATOM 278 CD PRO A 22 0.376 9.612 -3.570 1.00 0.00 C ATOM 0 HA PRO A 22 -2.725 10.213 -4.375 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.277 8.926 -6.368 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.928 10.589 -5.940 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.481 8.074 -5.068 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.172 9.606 -5.567 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.948 8.931 -2.939 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.830 10.598 -3.469 1.00 0.00 H new ATOM 286 N VAL A 23 -3.180 7.750 -5.524 1.00 0.00 N ATOM 287 CA VAL A 23 -3.887 6.482 -5.665 1.00 0.00 C ATOM 288 C VAL A 23 -2.919 5.341 -5.954 1.00 0.00 C ATOM 289 O VAL A 23 -2.891 4.339 -5.239 1.00 0.00 O ATOM 290 CB VAL A 23 -4.937 6.547 -6.789 1.00 0.00 C ATOM 291 CG1 VAL A 23 -5.355 5.147 -7.212 1.00 0.00 C ATOM 292 CG2 VAL A 23 -6.144 7.361 -6.345 1.00 0.00 C ATOM 0 H VAL A 23 -3.143 8.309 -6.377 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.391 6.294 -4.717 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.490 7.043 -7.651 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.098 5.214 -8.007 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -4.484 4.601 -7.574 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.784 4.622 -6.358 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.876 7.396 -7.152 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.594 6.896 -5.468 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.828 8.374 -6.097 1.00 0.00 H new ATOM 302 N HIS A 24 -2.124 5.500 -7.008 1.00 0.00 N ATOM 303 CA HIS A 24 -1.151 4.483 -7.392 1.00 0.00 C ATOM 304 C HIS A 24 -0.251 4.120 -6.215 1.00 0.00 C ATOM 305 O HIS A 24 0.150 2.966 -6.058 1.00 0.00 O ATOM 306 CB HIS A 24 -0.303 4.975 -8.565 1.00 0.00 C ATOM 307 CG HIS A 24 -0.095 6.458 -8.573 1.00 0.00 C ATOM 308 ND1 HIS A 24 -0.486 7.267 -9.619 1.00 0.00 N ATOM 309 CD2 HIS A 24 0.465 7.278 -7.654 1.00 0.00 C ATOM 310 CE1 HIS A 24 -0.174 8.521 -9.344 1.00 0.00 C ATOM 311 NE2 HIS A 24 0.404 8.555 -8.156 1.00 0.00 N ATOM 0 H HIS A 24 -2.135 6.323 -7.611 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.697 3.590 -7.698 1.00 0.00 H new ATOM 0 HB2 HIS A 24 0.668 4.480 -8.533 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -0.782 4.678 -9.498 1.00 0.00 H new ATOM 0 HD2 HIS A 24 0.882 6.983 -6.703 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.360 9.373 -9.981 1.00 0.00 H new ATOM 0 HE2 HIS A 24 0.749 9.393 -7.688 1.00 0.00 H new ATOM 320 N THR A 25 0.064 5.113 -5.389 1.00 0.00 N ATOM 321 CA THR A 25 0.918 4.899 -4.227 1.00 0.00 C ATOM 322 C THR A 25 0.174 4.152 -3.127 1.00 0.00 C ATOM 323 O THR A 25 0.634 3.118 -2.645 1.00 0.00 O ATOM 324 CB THR A 25 1.442 6.233 -3.663 1.00 0.00 C ATOM 325 OG1 THR A 25 2.303 6.865 -4.617 1.00 0.00 O ATOM 326 CG2 THR A 25 2.198 6.010 -2.361 1.00 0.00 C ATOM 0 H THR A 25 -0.260 6.074 -5.503 1.00 0.00 H new ATOM 0 HA THR A 25 1.763 4.297 -4.562 1.00 0.00 H new ATOM 0 HB THR A 25 0.586 6.878 -3.463 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.630 7.713 -4.251 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.559 6.966 -1.981 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.532 5.556 -1.627 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.045 5.348 -2.541 1.00 0.00 H new ATOM 334 N ALA A 26 -0.980 4.682 -2.734 1.00 0.00 N ATOM 335 CA ALA A 26 -1.790 4.064 -1.693 1.00 0.00 C ATOM 336 C ALA A 26 -2.125 2.618 -2.043 1.00 0.00 C ATOM 337 O ALA A 26 -2.190 1.755 -1.167 1.00 0.00 O ATOM 338 CB ALA A 26 -3.065 4.863 -1.470 1.00 0.00 C ATOM 0 H ALA A 26 -1.375 5.539 -3.122 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.210 4.062 -0.770 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.660 4.389 -0.689 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.810 5.878 -1.166 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.640 4.896 -2.395 1.00 0.00 H new ATOM 344 N LEU A 27 -2.336 2.360 -3.329 1.00 0.00 N ATOM 345 CA LEU A 27 -2.665 1.017 -3.796 1.00 0.00 C ATOM 346 C LEU A 27 -1.478 0.075 -3.626 1.00 0.00 C ATOM 347 O LEU A 27 -1.646 -1.103 -3.312 1.00 0.00 O ATOM 348 CB LEU A 27 -3.092 1.057 -5.264 1.00 0.00 C ATOM 349 CG LEU A 27 -4.342 1.881 -5.578 1.00 0.00 C ATOM 350 CD1 LEU A 27 -4.299 2.392 -7.010 1.00 0.00 C ATOM 351 CD2 LEU A 27 -5.598 1.056 -5.341 1.00 0.00 C ATOM 0 H LEU A 27 -2.285 3.062 -4.067 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.492 0.642 -3.193 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.264 1.452 -5.852 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.262 0.034 -5.600 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.365 2.741 -4.908 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.196 2.976 -7.215 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.419 3.020 -7.146 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.251 1.547 -7.697 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.477 1.658 -5.569 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.583 0.177 -5.985 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.635 0.741 -4.298 1.00 0.00 H new ATOM 363 N LYS A 28 -0.276 0.603 -3.832 1.00 0.00 N ATOM 364 CA LYS A 28 0.941 -0.188 -3.699 1.00 0.00 C ATOM 365 C LYS A 28 1.041 -0.802 -2.306 1.00 0.00 C ATOM 366 O LYS A 28 1.146 -2.019 -2.160 1.00 0.00 O ATOM 367 CB LYS A 28 2.171 0.680 -3.974 1.00 0.00 C ATOM 368 CG LYS A 28 2.597 0.686 -5.432 1.00 0.00 C ATOM 369 CD LYS A 28 3.868 1.492 -5.639 1.00 0.00 C ATOM 370 CE LYS A 28 3.912 2.119 -7.024 1.00 0.00 C ATOM 371 NZ LYS A 28 4.498 1.194 -8.033 1.00 0.00 N ATOM 0 H LYS A 28 -0.119 1.577 -4.092 1.00 0.00 H new ATOM 0 HA LYS A 28 0.902 -0.995 -4.431 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.961 1.703 -3.661 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.001 0.324 -3.363 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.756 -0.338 -5.770 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.797 1.103 -6.044 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.931 2.274 -4.882 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.736 0.846 -5.503 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.903 2.397 -7.329 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.499 3.037 -6.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.510 1.658 -8.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.470 0.948 -7.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.924 0.329 -8.085 1.00 0.00 H new ATOM 385 N ALA A 29 1.005 0.049 -1.285 1.00 0.00 N ATOM 386 CA ALA A 29 1.088 -0.411 0.096 1.00 0.00 C ATOM 387 C ALA A 29 -0.087 -1.318 0.443 1.00 0.00 C ATOM 388 O ALA A 29 0.067 -2.297 1.176 1.00 0.00 O ATOM 389 CB ALA A 29 1.138 0.777 1.045 1.00 0.00 C ATOM 0 H ALA A 29 0.919 1.060 -1.388 1.00 0.00 H new ATOM 0 HA ALA A 29 2.005 -0.990 0.207 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.200 0.419 2.073 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.013 1.386 0.820 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.237 1.378 0.924 1.00 0.00 H new ATOM 395 N LEU A 30 -1.260 -0.989 -0.085 1.00 0.00 N ATOM 396 CA LEU A 30 -2.462 -1.774 0.170 1.00 0.00 C ATOM 397 C LEU A 30 -2.285 -3.212 -0.308 1.00 0.00 C ATOM 398 O LEU A 30 -2.439 -4.157 0.466 1.00 0.00 O ATOM 399 CB LEU A 30 -3.668 -1.139 -0.526 1.00 0.00 C ATOM 400 CG LEU A 30 -4.271 0.086 0.162 1.00 0.00 C ATOM 401 CD1 LEU A 30 -5.317 0.737 -0.728 1.00 0.00 C ATOM 402 CD2 LEU A 30 -4.875 -0.300 1.505 1.00 0.00 C ATOM 0 H LEU A 30 -1.405 -0.183 -0.693 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.636 -1.786 1.246 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.371 -0.855 -1.536 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.446 -1.896 -0.624 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.474 0.809 0.339 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.735 1.607 -0.222 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.855 1.049 -1.664 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.113 0.022 -0.937 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.300 0.584 1.981 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.659 -1.041 1.352 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.099 -0.720 2.146 1.00 0.00 H new ATOM 414 N ALA A 31 -1.958 -3.369 -1.586 1.00 0.00 N ATOM 415 CA ALA A 31 -1.755 -4.691 -2.166 1.00 0.00 C ATOM 416 C ALA A 31 -0.574 -5.401 -1.513 1.00 0.00 C ATOM 417 O ALA A 31 -0.586 -6.620 -1.345 1.00 0.00 O ATOM 418 CB ALA A 31 -1.542 -4.582 -3.668 1.00 0.00 C ATOM 0 H ALA A 31 -1.828 -2.597 -2.240 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.651 -5.284 -1.979 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.392 -5.577 -4.087 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -2.418 -4.123 -4.127 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.664 -3.968 -3.867 1.00 0.00 H new ATOM 424 N ALA A 32 0.446 -4.631 -1.148 1.00 0.00 N ATOM 425 CA ALA A 32 1.634 -5.187 -0.512 1.00 0.00 C ATOM 426 C ALA A 32 1.305 -5.756 0.864 1.00 0.00 C ATOM 427 O ALA A 32 1.645 -6.899 1.172 1.00 0.00 O ATOM 428 CB ALA A 32 2.718 -4.125 -0.401 1.00 0.00 C ATOM 0 H ALA A 32 0.473 -3.620 -1.282 1.00 0.00 H new ATOM 0 HA ALA A 32 2.002 -6.003 -1.135 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.600 -4.553 0.076 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.981 -3.768 -1.397 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.351 -3.291 0.198 1.00 0.00 H new ATOM 434 N THR A 33 0.642 -4.952 1.689 1.00 0.00 N ATOM 435 CA THR A 33 0.269 -5.375 3.033 1.00 0.00 C ATOM 436 C THR A 33 -0.831 -6.430 2.992 1.00 0.00 C ATOM 437 O THR A 33 -0.655 -7.543 3.485 1.00 0.00 O ATOM 438 CB THR A 33 -0.209 -4.184 3.884 1.00 0.00 C ATOM 439 OG1 THR A 33 -1.349 -3.571 3.272 1.00 0.00 O ATOM 440 CG2 THR A 33 0.900 -3.155 4.047 1.00 0.00 C ATOM 0 H THR A 33 0.352 -4.004 1.450 1.00 0.00 H new ATOM 0 HA THR A 33 1.162 -5.803 3.489 1.00 0.00 H new ATOM 0 HB THR A 33 -0.484 -4.558 4.870 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.061 -3.043 2.498 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.539 -2.323 4.652 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.755 -3.617 4.540 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.201 -2.787 3.066 1.00 0.00 H new ATOM 448 N GLY A 34 -1.966 -6.072 2.400 1.00 0.00 N ATOM 449 CA GLY A 34 -3.078 -6.999 2.305 1.00 0.00 C ATOM 450 C GLY A 34 -4.414 -6.332 2.566 1.00 0.00 C ATOM 451 O GLY A 34 -5.262 -6.881 3.270 1.00 0.00 O ATOM 0 H GLY A 34 -2.135 -5.156 1.984 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.088 -7.449 1.312 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.934 -7.809 3.020 1.00 0.00 H new ATOM 455 N ARG A 35 -4.601 -5.145 2.000 1.00 0.00 N ATOM 456 CA ARG A 35 -5.842 -4.401 2.178 1.00 0.00 C ATOM 457 C ARG A 35 -6.413 -4.622 3.576 1.00 0.00 C ATOM 458 O ARG A 35 -7.611 -4.854 3.739 1.00 0.00 O ATOM 459 CB ARG A 35 -6.869 -4.820 1.124 1.00 0.00 C ATOM 460 CG ARG A 35 -6.493 -4.406 -0.290 1.00 0.00 C ATOM 461 CD ARG A 35 -7.431 -5.021 -1.317 1.00 0.00 C ATOM 462 NE ARG A 35 -8.783 -4.478 -1.218 1.00 0.00 N ATOM 463 CZ ARG A 35 -9.159 -3.334 -1.778 1.00 0.00 C ATOM 464 NH1 ARG A 35 -8.288 -2.615 -2.473 1.00 0.00 N ATOM 465 NH2 ARG A 35 -10.408 -2.906 -1.643 1.00 0.00 N ATOM 0 H ARG A 35 -3.909 -4.678 1.414 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.620 -3.341 2.058 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.990 -5.903 1.157 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.835 -4.384 1.377 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.523 -3.320 -0.373 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.469 -4.714 -0.500 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.040 -4.841 -2.318 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.463 -6.102 -1.177 1.00 0.00 H new ATOM 0 HE ARG A 35 -9.477 -5.007 -0.689 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.327 -2.940 -2.578 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.579 -1.737 -2.902 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -11.081 -3.456 -1.109 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -10.695 -2.027 -2.074 1.00 0.00 H new ATOM 479 N LYS A 36 -5.548 -4.550 4.581 1.00 0.00 N ATOM 480 CA LYS A 36 -5.964 -4.742 5.965 1.00 0.00 C ATOM 481 C LYS A 36 -6.515 -3.446 6.552 1.00 0.00 C ATOM 482 O LYS A 36 -7.617 -3.419 7.101 1.00 0.00 O ATOM 483 CB LYS A 36 -4.788 -5.237 6.809 1.00 0.00 C ATOM 484 CG LYS A 36 -4.372 -6.664 6.495 1.00 0.00 C ATOM 485 CD LYS A 36 -3.325 -7.168 7.475 1.00 0.00 C ATOM 486 CE LYS A 36 -3.966 -7.747 8.727 1.00 0.00 C ATOM 487 NZ LYS A 36 -4.592 -9.073 8.467 1.00 0.00 N ATOM 0 H LYS A 36 -4.553 -4.360 4.463 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.755 -5.492 5.980 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.936 -4.576 6.652 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.054 -5.169 7.864 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -5.246 -7.314 6.528 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -3.976 -6.714 5.481 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.711 -7.930 6.994 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -2.660 -6.350 7.751 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.212 -7.848 9.508 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -4.721 -7.056 9.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -4.790 -9.547 9.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -5.481 -8.941 7.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -3.943 -9.659 7.904 1.00 0.00 H new ATOM 501 N THR A 37 -5.741 -2.372 6.432 1.00 0.00 N ATOM 502 CA THR A 37 -6.151 -1.073 6.950 1.00 0.00 C ATOM 503 C THR A 37 -5.161 0.016 6.551 1.00 0.00 C ATOM 504 O THR A 37 -3.972 -0.247 6.377 1.00 0.00 O ATOM 505 CB THR A 37 -6.281 -1.095 8.485 1.00 0.00 C ATOM 506 OG1 THR A 37 -7.138 -0.034 8.920 1.00 0.00 O ATOM 507 CG2 THR A 37 -4.918 -0.957 9.145 1.00 0.00 C ATOM 0 H THR A 37 -4.826 -2.376 5.980 1.00 0.00 H new ATOM 0 HA THR A 37 -7.125 -0.853 6.513 1.00 0.00 H new ATOM 0 HB THR A 37 -6.713 -2.052 8.777 1.00 0.00 H new ATOM 0 HG1 THR A 37 -7.216 -0.056 9.897 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.035 -0.975 10.229 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.278 -1.783 8.835 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.462 -0.013 8.845 1.00 0.00 H new ATOM 515 N ALA A 38 -5.660 1.239 6.409 1.00 0.00 N ATOM 516 CA ALA A 38 -4.819 2.369 6.033 1.00 0.00 C ATOM 517 C ALA A 38 -3.489 2.334 6.779 1.00 0.00 C ATOM 518 O ALA A 38 -2.423 2.311 6.164 1.00 0.00 O ATOM 519 CB ALA A 38 -5.543 3.679 6.303 1.00 0.00 C ATOM 0 H ALA A 38 -6.643 1.473 6.549 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.610 2.296 4.966 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -4.903 4.514 6.018 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -6.464 3.712 5.721 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.781 3.751 7.364 1.00 0.00 H new ATOM 525 N GLU A 39 -3.559 2.330 8.106 1.00 0.00 N ATOM 526 CA GLU A 39 -2.359 2.300 8.934 1.00 0.00 C ATOM 527 C GLU A 39 -1.301 1.385 8.325 1.00 0.00 C ATOM 528 O GLU A 39 -0.199 1.825 7.999 1.00 0.00 O ATOM 529 CB GLU A 39 -2.702 1.830 10.350 1.00 0.00 C ATOM 530 CG GLU A 39 -3.767 2.674 11.030 1.00 0.00 C ATOM 531 CD GLU A 39 -4.175 2.120 12.381 1.00 0.00 C ATOM 532 OE1 GLU A 39 -3.277 1.787 13.182 1.00 0.00 O ATOM 533 OE2 GLU A 39 -5.393 2.019 12.636 1.00 0.00 O ATOM 0 H GLU A 39 -4.433 2.347 8.631 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.956 3.311 8.982 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.042 0.795 10.308 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.797 1.843 10.957 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.394 3.691 11.156 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -4.644 2.734 10.386 1.00 0.00 H new ATOM 540 N GLU A 40 -1.645 0.109 8.176 1.00 0.00 N ATOM 541 CA GLU A 40 -0.724 -0.868 7.607 1.00 0.00 C ATOM 542 C GLU A 40 0.000 -0.292 6.393 1.00 0.00 C ATOM 543 O GLU A 40 1.216 -0.425 6.262 1.00 0.00 O ATOM 544 CB GLU A 40 -1.476 -2.140 7.210 1.00 0.00 C ATOM 545 CG GLU A 40 -1.551 -3.174 8.320 1.00 0.00 C ATOM 546 CD GLU A 40 -2.502 -2.771 9.430 1.00 0.00 C ATOM 547 OE1 GLU A 40 -2.303 -1.686 10.016 1.00 0.00 O ATOM 548 OE2 GLU A 40 -3.445 -3.539 9.713 1.00 0.00 O ATOM 0 H GLU A 40 -2.553 -0.272 8.441 1.00 0.00 H new ATOM 0 HA GLU A 40 0.018 -1.115 8.367 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.488 -1.873 6.904 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.988 -2.585 6.343 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.871 -4.128 7.901 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.556 -3.327 8.737 1.00 0.00 H new ATOM 555 N ALA A 41 -0.758 0.348 5.509 1.00 0.00 N ATOM 556 CA ALA A 41 -0.190 0.946 4.307 1.00 0.00 C ATOM 557 C ALA A 41 0.880 1.974 4.658 1.00 0.00 C ATOM 558 O ALA A 41 1.959 1.990 4.065 1.00 0.00 O ATOM 559 CB ALA A 41 -1.286 1.587 3.468 1.00 0.00 C ATOM 0 H ALA A 41 -1.767 0.466 5.603 1.00 0.00 H new ATOM 0 HA ALA A 41 0.282 0.154 3.725 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.848 2.030 2.574 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.013 0.828 3.178 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.783 2.363 4.050 1.00 0.00 H new ATOM 565 N LEU A 42 0.575 2.832 5.626 1.00 0.00 N ATOM 566 CA LEU A 42 1.511 3.865 6.056 1.00 0.00 C ATOM 567 C LEU A 42 2.840 3.251 6.484 1.00 0.00 C ATOM 568 O LEU A 42 3.903 3.829 6.259 1.00 0.00 O ATOM 569 CB LEU A 42 0.914 4.673 7.209 1.00 0.00 C ATOM 570 CG LEU A 42 0.007 5.838 6.813 1.00 0.00 C ATOM 571 CD1 LEU A 42 0.830 6.995 6.269 1.00 0.00 C ATOM 572 CD2 LEU A 42 -1.024 5.387 5.789 1.00 0.00 C ATOM 0 H LEU A 42 -0.313 2.833 6.128 1.00 0.00 H new ATOM 0 HA LEU A 42 1.694 4.530 5.212 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.344 3.995 7.845 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.732 5.065 7.813 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.520 6.181 7.703 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.167 7.815 5.992 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.529 7.335 7.033 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.385 6.665 5.391 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.661 6.229 5.519 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.515 5.017 4.899 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.636 4.591 6.215 1.00 0.00 H new ATOM 584 N ALA A 43 2.772 2.076 7.101 1.00 0.00 N ATOM 585 CA ALA A 43 3.969 1.381 7.557 1.00 0.00 C ATOM 586 C ALA A 43 4.789 0.868 6.377 1.00 0.00 C ATOM 587 O ALA A 43 6.013 0.766 6.458 1.00 0.00 O ATOM 588 CB ALA A 43 3.594 0.232 8.481 1.00 0.00 C ATOM 0 H ALA A 43 1.900 1.585 7.297 1.00 0.00 H new ATOM 0 HA ALA A 43 4.582 2.092 8.111 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.498 -0.278 8.813 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.058 0.621 9.347 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.957 -0.472 7.946 1.00 0.00 H new ATOM 594 N TRP A 44 4.106 0.546 5.284 1.00 0.00 N ATOM 595 CA TRP A 44 4.772 0.043 4.088 1.00 0.00 C ATOM 596 C TRP A 44 5.284 1.191 3.226 1.00 0.00 C ATOM 597 O TRP A 44 6.229 1.027 2.453 1.00 0.00 O ATOM 598 CB TRP A 44 3.816 -0.833 3.278 1.00 0.00 C ATOM 599 CG TRP A 44 4.407 -1.326 1.992 1.00 0.00 C ATOM 600 CD1 TRP A 44 4.859 -2.587 1.728 1.00 0.00 C ATOM 601 CD2 TRP A 44 4.612 -0.566 0.796 1.00 0.00 C ATOM 602 NE1 TRP A 44 5.333 -2.657 0.440 1.00 0.00 N ATOM 603 CE2 TRP A 44 5.191 -1.430 -0.153 1.00 0.00 C ATOM 604 CE3 TRP A 44 4.360 0.760 0.433 1.00 0.00 C ATOM 605 CZ2 TRP A 44 5.523 -1.009 -1.439 1.00 0.00 C ATOM 606 CZ3 TRP A 44 4.690 1.176 -0.842 1.00 0.00 C ATOM 607 CH2 TRP A 44 5.265 0.294 -1.766 1.00 0.00 C ATOM 0 H TRP A 44 3.092 0.624 5.201 1.00 0.00 H new ATOM 0 HA TRP A 44 5.625 -0.558 4.403 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.517 -1.689 3.884 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.911 -0.265 3.060 1.00 0.00 H new ATOM 0 HD1 TRP A 44 4.846 -3.409 2.429 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.727 -3.487 -0.003 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.915 1.447 1.137 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.968 -1.687 -2.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 4.501 2.199 -1.132 1.00 0.00 H new ATOM 0 HH2 TRP A 44 5.509 0.650 -2.756 1.00 0.00 H new ATOM 618 N LEU A 45 4.657 2.354 3.363 1.00 0.00 N ATOM 619 CA LEU A 45 5.050 3.531 2.596 1.00 0.00 C ATOM 620 C LEU A 45 6.220 4.249 3.262 1.00 0.00 C ATOM 621 O LEU A 45 7.068 4.834 2.587 1.00 0.00 O ATOM 622 CB LEU A 45 3.866 4.488 2.451 1.00 0.00 C ATOM 623 CG LEU A 45 2.671 3.962 1.655 1.00 0.00 C ATOM 624 CD1 LEU A 45 1.437 4.812 1.919 1.00 0.00 C ATOM 625 CD2 LEU A 45 2.992 3.932 0.168 1.00 0.00 C ATOM 0 H LEU A 45 3.874 2.507 3.998 1.00 0.00 H new ATOM 0 HA LEU A 45 5.366 3.201 1.606 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.521 4.761 3.448 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.220 5.402 1.975 1.00 0.00 H new ATOM 0 HG LEU A 45 2.462 2.943 1.982 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.597 4.422 1.344 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.195 4.782 2.981 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.634 5.842 1.621 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.130 3.555 -0.383 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.228 4.940 -0.174 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.848 3.280 -0.006 1.00 0.00 H new ATOM 637 N HIS A 46 6.261 4.198 4.589 1.00 0.00 N ATOM 638 CA HIS A 46 7.329 4.841 5.346 1.00 0.00 C ATOM 639 C HIS A 46 8.639 4.073 5.197 1.00 0.00 C ATOM 640 O HIS A 46 9.720 4.623 5.410 1.00 0.00 O ATOM 641 CB HIS A 46 6.948 4.940 6.824 1.00 0.00 C ATOM 642 CG HIS A 46 6.223 6.204 7.172 1.00 0.00 C ATOM 643 ND1 HIS A 46 6.855 7.422 7.302 1.00 0.00 N ATOM 644 CD2 HIS A 46 4.912 6.434 7.416 1.00 0.00 C ATOM 645 CE1 HIS A 46 5.964 8.347 7.612 1.00 0.00 C ATOM 646 NE2 HIS A 46 4.777 7.773 7.687 1.00 0.00 N ATOM 0 H HIS A 46 5.567 3.718 5.163 1.00 0.00 H new ATOM 0 HA HIS A 46 7.469 5.845 4.947 1.00 0.00 H new ATOM 0 HB2 HIS A 46 6.322 4.087 7.087 1.00 0.00 H new ATOM 0 HB3 HIS A 46 7.852 4.871 7.429 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.119 5.701 7.400 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.171 9.394 7.776 1.00 0.00 H new ATOM 0 HE2 HIS A 46 3.902 8.247 7.910 1.00 0.00 H new