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= -1.95 K(o=-2.2,f=-3.2!) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc= -0.217 USER MOD Single : A 19 MET CE :methyl 159:sc= -0.081 (180deg=-0.758) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -77:sc= 0.18 USER MOD Single : A 36 LYS NZ :NH3+ -161:sc= -0.0556 (180deg=-0.343) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -0.345 X(o=-0.34,f=0.086) USER MOD ----------------------------------------------------------------- ATOM 113 N LEU A 12 -10.309 2.305 1.715 1.00 0.00 N ATOM 114 CA LEU A 12 -8.930 2.257 2.188 1.00 0.00 C ATOM 115 C LEU A 12 -8.127 3.436 1.648 1.00 0.00 C ATOM 116 O LEU A 12 -7.171 3.891 2.278 1.00 0.00 O ATOM 117 CB LEU A 12 -8.272 0.942 1.769 1.00 0.00 C ATOM 118 CG LEU A 12 -9.026 -0.335 2.141 1.00 0.00 C ATOM 119 CD1 LEU A 12 -8.634 -1.476 1.215 1.00 0.00 C ATOM 120 CD2 LEU A 12 -8.760 -0.708 3.592 1.00 0.00 C ATOM 0 HA LEU A 12 -8.943 2.319 3.276 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.134 0.956 0.688 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.279 0.897 2.217 1.00 0.00 H new ATOM 0 HG LEU A 12 -10.094 -0.150 2.024 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.181 -2.376 1.495 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.877 -1.210 0.186 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.563 -1.661 1.299 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.305 -1.619 3.839 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.692 -0.873 3.735 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.092 0.101 4.242 1.00 0.00 H new ATOM 132 N LEU A 13 -8.522 3.928 0.479 1.00 0.00 N ATOM 133 CA LEU A 13 -7.841 5.056 -0.147 1.00 0.00 C ATOM 134 C LEU A 13 -8.197 6.363 0.554 1.00 0.00 C ATOM 135 O LEU A 13 -7.379 7.279 0.633 1.00 0.00 O ATOM 136 CB LEU A 13 -8.209 5.142 -1.629 1.00 0.00 C ATOM 137 CG LEU A 13 -7.515 4.140 -2.552 1.00 0.00 C ATOM 138 CD1 LEU A 13 -6.004 4.287 -2.460 1.00 0.00 C ATOM 139 CD2 LEU A 13 -7.936 2.718 -2.209 1.00 0.00 C ATOM 0 H LEU A 13 -9.311 3.563 -0.055 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.767 4.896 -0.055 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -9.286 5.007 -1.724 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.982 6.148 -1.981 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.818 4.350 -3.578 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.527 3.566 -3.124 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.718 5.296 -2.756 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.682 4.104 -1.435 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.432 2.018 -2.876 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.663 2.496 -1.177 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.015 2.619 -2.328 1.00 0.00 H new ATOM 151 N GLU A 14 -9.423 6.441 1.063 1.00 0.00 N ATOM 152 CA GLU A 14 -9.886 7.636 1.758 1.00 0.00 C ATOM 153 C GLU A 14 -8.804 8.177 2.689 1.00 0.00 C ATOM 154 O GLU A 14 -8.361 9.320 2.570 1.00 0.00 O ATOM 155 CB GLU A 14 -11.155 7.330 2.556 1.00 0.00 C ATOM 156 CG GLU A 14 -12.437 7.629 1.799 1.00 0.00 C ATOM 157 CD GLU A 14 -12.808 9.099 1.837 1.00 0.00 C ATOM 158 OE1 GLU A 14 -12.009 9.926 1.349 1.00 0.00 O ATOM 159 OE2 GLU A 14 -13.897 9.423 2.355 1.00 0.00 O ATOM 0 H GLU A 14 -10.112 5.691 1.007 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.111 8.396 1.010 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -11.149 6.278 2.842 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -11.143 7.912 3.478 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -12.324 7.313 0.762 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -13.251 7.042 2.224 1.00 0.00 H new ATOM 166 N PRO A 15 -8.369 7.338 3.640 1.00 0.00 N ATOM 167 CA PRO A 15 -7.335 7.709 4.611 1.00 0.00 C ATOM 168 C PRO A 15 -5.959 7.849 3.967 1.00 0.00 C ATOM 169 O PRO A 15 -5.192 8.750 4.308 1.00 0.00 O ATOM 170 CB PRO A 15 -7.344 6.543 5.603 1.00 0.00 C ATOM 171 CG PRO A 15 -7.869 5.387 4.823 1.00 0.00 C ATOM 172 CD PRO A 15 -8.852 5.961 3.841 1.00 0.00 C ATOM 0 HA PRO A 15 -7.535 8.678 5.069 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.344 6.341 5.986 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.977 6.760 6.464 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.062 4.866 4.308 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.351 4.661 5.478 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.862 5.399 2.907 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.869 5.945 4.234 1.00 0.00 H new ATOM 180 N LEU A 16 -5.654 6.953 3.035 1.00 0.00 N ATOM 181 CA LEU A 16 -4.370 6.977 2.343 1.00 0.00 C ATOM 182 C LEU A 16 -4.306 8.137 1.354 1.00 0.00 C ATOM 183 O LEU A 16 -3.233 8.488 0.861 1.00 0.00 O ATOM 184 CB LEU A 16 -4.138 5.654 1.610 1.00 0.00 C ATOM 185 CG LEU A 16 -4.007 4.412 2.492 1.00 0.00 C ATOM 186 CD1 LEU A 16 -3.793 3.172 1.640 1.00 0.00 C ATOM 187 CD2 LEU A 16 -2.868 4.582 3.487 1.00 0.00 C ATOM 0 H LEU A 16 -6.278 6.201 2.741 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.586 7.115 3.088 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.964 5.497 0.916 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.232 5.747 1.012 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.935 4.287 3.050 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.702 2.298 2.285 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.642 3.041 0.969 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.881 3.286 1.054 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.790 3.688 4.106 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.933 4.733 2.947 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.065 5.447 4.121 1.00 0.00 H new ATOM 199 N LEU A 17 -5.460 8.730 1.071 1.00 0.00 N ATOM 200 CA LEU A 17 -5.536 9.853 0.143 1.00 0.00 C ATOM 201 C LEU A 17 -5.518 11.181 0.892 1.00 0.00 C ATOM 202 O LEU A 17 -4.776 12.096 0.536 1.00 0.00 O ATOM 203 CB LEU A 17 -6.803 9.752 -0.708 1.00 0.00 C ATOM 204 CG LEU A 17 -6.798 8.677 -1.795 1.00 0.00 C ATOM 205 CD1 LEU A 17 -8.175 8.550 -2.428 1.00 0.00 C ATOM 206 CD2 LEU A 17 -5.750 8.992 -2.853 1.00 0.00 C ATOM 0 H LEU A 17 -6.356 8.452 1.471 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.663 9.813 -0.509 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.648 9.566 -0.045 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -6.976 10.718 -1.182 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.544 7.723 -1.333 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.151 7.780 -3.199 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.903 8.276 -1.664 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.459 9.503 -2.875 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.761 8.216 -3.618 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.973 9.956 -3.310 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.764 9.030 -2.389 1.00 0.00 H new ATOM 218 N ALA A 18 -6.338 11.278 1.934 1.00 0.00 N ATOM 219 CA ALA A 18 -6.413 12.493 2.737 1.00 0.00 C ATOM 220 C ALA A 18 -5.081 12.781 3.421 1.00 0.00 C ATOM 221 O ALA A 18 -4.823 13.907 3.847 1.00 0.00 O ATOM 222 CB ALA A 18 -7.525 12.375 3.769 1.00 0.00 C ATOM 0 H ALA A 18 -6.959 10.530 2.242 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.637 13.327 2.072 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.570 13.289 4.362 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.478 12.224 3.262 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.325 11.527 4.424 1.00 0.00 H new ATOM 228 N MET A 19 -4.240 11.758 3.524 1.00 0.00 N ATOM 229 CA MET A 19 -2.934 11.903 4.157 1.00 0.00 C ATOM 230 C MET A 19 -1.958 12.622 3.231 1.00 0.00 C ATOM 231 O MET A 19 -1.001 13.247 3.687 1.00 0.00 O ATOM 232 CB MET A 19 -2.375 10.532 4.541 1.00 0.00 C ATOM 233 CG MET A 19 -3.094 9.889 5.716 1.00 0.00 C ATOM 234 SD MET A 19 -2.354 10.320 7.303 1.00 0.00 S ATOM 235 CE MET A 19 -2.090 8.694 8.006 1.00 0.00 C ATOM 0 H MET A 19 -4.439 10.820 3.178 1.00 0.00 H new ATOM 0 HA MET A 19 -3.059 12.502 5.059 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.440 9.868 3.679 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.318 10.635 4.785 1.00 0.00 H new ATOM 0 HG2 MET A 19 -4.139 10.198 5.711 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.082 8.806 5.596 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.328 8.753 8.783 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.022 8.329 8.438 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.759 8.009 7.225 1.00 0.00 H new ATOM 245 N GLY A 20 -2.207 12.529 1.928 1.00 0.00 N ATOM 246 CA GLY A 20 -1.341 13.175 0.960 1.00 0.00 C ATOM 247 C GLY A 20 -0.870 12.224 -0.123 1.00 0.00 C ATOM 248 O GLY A 20 -0.524 12.649 -1.225 1.00 0.00 O ATOM 0 H GLY A 20 -2.993 12.018 1.526 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.873 14.009 0.501 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.475 13.593 1.474 1.00 0.00 H new ATOM 252 N PHE A 21 -0.855 10.933 0.192 1.00 0.00 N ATOM 253 CA PHE A 21 -0.421 9.919 -0.762 1.00 0.00 C ATOM 254 C PHE A 21 -1.423 9.783 -1.905 1.00 0.00 C ATOM 255 O PHE A 21 -2.637 9.819 -1.707 1.00 0.00 O ATOM 256 CB PHE A 21 -0.244 8.571 -0.060 1.00 0.00 C ATOM 257 CG PHE A 21 0.415 8.678 1.286 1.00 0.00 C ATOM 258 CD1 PHE A 21 1.795 8.741 1.393 1.00 0.00 C ATOM 259 CD2 PHE A 21 -0.346 8.715 2.443 1.00 0.00 C ATOM 260 CE1 PHE A 21 2.403 8.839 2.630 1.00 0.00 C ATOM 261 CE2 PHE A 21 0.257 8.813 3.683 1.00 0.00 C ATOM 262 CZ PHE A 21 1.633 8.876 3.776 1.00 0.00 C ATOM 0 H PHE A 21 -1.138 10.564 1.100 1.00 0.00 H new ATOM 0 HA PHE A 21 0.537 10.233 -1.178 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.220 8.101 0.059 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.350 7.915 -0.696 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.402 8.713 0.500 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.423 8.667 2.375 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.480 8.887 2.701 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.347 8.840 4.578 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.107 8.954 4.743 1.00 0.00 H new ATOM 272 N PRO A 22 -0.903 9.622 -3.131 1.00 0.00 N ATOM 273 CA PRO A 22 -1.733 9.477 -4.330 1.00 0.00 C ATOM 274 C PRO A 22 -2.475 8.145 -4.364 1.00 0.00 C ATOM 275 O PRO A 22 -2.590 7.461 -3.347 1.00 0.00 O ATOM 276 CB PRO A 22 -0.719 9.554 -5.475 1.00 0.00 C ATOM 277 CG PRO A 22 0.568 9.108 -4.871 1.00 0.00 C ATOM 278 CD PRO A 22 0.536 9.570 -3.440 1.00 0.00 C ATOM 0 HA PRO A 22 -2.512 10.237 -4.381 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.010 8.911 -6.306 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.642 10.568 -5.868 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.672 8.024 -4.929 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.418 9.538 -5.401 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.064 8.879 -2.783 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.008 10.545 -3.322 1.00 0.00 H new ATOM 286 N VAL A 23 -2.976 7.782 -5.540 1.00 0.00 N ATOM 287 CA VAL A 23 -3.706 6.531 -5.707 1.00 0.00 C ATOM 288 C VAL A 23 -2.756 5.377 -6.011 1.00 0.00 C ATOM 289 O VAL A 23 -2.696 4.396 -5.270 1.00 0.00 O ATOM 290 CB VAL A 23 -4.748 6.635 -6.836 1.00 0.00 C ATOM 291 CG1 VAL A 23 -5.217 5.251 -7.259 1.00 0.00 C ATOM 292 CG2 VAL A 23 -5.924 7.494 -6.396 1.00 0.00 C ATOM 0 H VAL A 23 -2.890 8.337 -6.392 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.220 6.337 -4.766 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.280 7.112 -7.697 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.953 5.345 -8.058 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -4.366 4.672 -7.616 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.669 4.744 -6.407 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.651 7.557 -7.205 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.394 7.047 -5.520 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.571 8.495 -6.147 1.00 0.00 H new ATOM 302 N HIS A 24 -2.015 5.502 -7.107 1.00 0.00 N ATOM 303 CA HIS A 24 -1.066 4.470 -7.510 1.00 0.00 C ATOM 304 C HIS A 24 -0.222 4.014 -6.324 1.00 0.00 C ATOM 305 O HIS A 24 0.105 2.834 -6.197 1.00 0.00 O ATOM 306 CB HIS A 24 -0.159 4.989 -8.627 1.00 0.00 C ATOM 307 CG HIS A 24 0.078 6.466 -8.567 1.00 0.00 C ATOM 308 ND1 HIS A 24 -0.287 7.328 -9.580 1.00 0.00 N ATOM 309 CD2 HIS A 24 0.646 7.234 -7.608 1.00 0.00 C ATOM 310 CE1 HIS A 24 0.048 8.562 -9.247 1.00 0.00 C ATOM 311 NE2 HIS A 24 0.615 8.532 -8.054 1.00 0.00 N ATOM 0 H HIS A 24 -2.053 6.307 -7.732 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.633 3.615 -7.880 1.00 0.00 H new ATOM 0 HB2 HIS A 24 0.800 4.473 -8.575 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -0.603 4.739 -9.590 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -0.744 7.055 -10.450 1.00 0.00 H new ATOM 0 HD2 HIS A 24 1.049 6.890 -6.667 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.114 9.445 -9.848 1.00 0.00 H new ATOM 320 N THR A 25 0.128 4.959 -5.455 1.00 0.00 N ATOM 321 CA THR A 25 0.935 4.655 -4.281 1.00 0.00 C ATOM 322 C THR A 25 0.107 3.952 -3.211 1.00 0.00 C ATOM 323 O THR A 25 0.427 2.839 -2.796 1.00 0.00 O ATOM 324 CB THR A 25 1.553 5.931 -3.679 1.00 0.00 C ATOM 325 OG1 THR A 25 2.483 6.508 -4.603 1.00 0.00 O ATOM 326 CG2 THR A 25 2.259 5.624 -2.367 1.00 0.00 C ATOM 0 H THR A 25 -0.135 5.940 -5.543 1.00 0.00 H new ATOM 0 HA THR A 25 1.735 3.992 -4.611 1.00 0.00 H new ATOM 0 HB THR A 25 0.748 6.640 -3.483 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.870 7.320 -4.214 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.687 6.540 -1.961 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.543 5.212 -1.656 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.054 4.899 -2.542 1.00 0.00 H new ATOM 334 N ALA A 26 -0.960 4.609 -2.769 1.00 0.00 N ATOM 335 CA ALA A 26 -1.836 4.046 -1.749 1.00 0.00 C ATOM 336 C ALA A 26 -2.229 2.613 -2.094 1.00 0.00 C ATOM 337 O ALA A 26 -2.389 1.772 -1.209 1.00 0.00 O ATOM 338 CB ALA A 26 -3.077 4.910 -1.583 1.00 0.00 C ATOM 0 H ALA A 26 -1.239 5.532 -3.101 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.290 4.029 -0.806 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.722 4.477 -0.818 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.783 5.916 -1.283 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.617 4.957 -2.529 1.00 0.00 H new ATOM 344 N LEU A 27 -2.385 2.342 -3.385 1.00 0.00 N ATOM 345 CA LEU A 27 -2.761 1.010 -3.847 1.00 0.00 C ATOM 346 C LEU A 27 -1.637 0.010 -3.596 1.00 0.00 C ATOM 347 O LEU A 27 -1.875 -1.104 -3.129 1.00 0.00 O ATOM 348 CB LEU A 27 -3.105 1.044 -5.337 1.00 0.00 C ATOM 349 CG LEU A 27 -4.327 1.877 -5.725 1.00 0.00 C ATOM 350 CD1 LEU A 27 -4.175 2.425 -7.135 1.00 0.00 C ATOM 351 CD2 LEU A 27 -5.597 1.047 -5.608 1.00 0.00 C ATOM 0 H LEU A 27 -2.257 3.026 -4.130 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.639 0.691 -3.285 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.241 1.428 -5.880 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.266 0.020 -5.676 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.402 2.719 -5.037 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.055 3.015 -7.393 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.287 3.055 -7.187 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.074 1.598 -7.838 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.457 1.656 -5.888 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.531 0.185 -6.272 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.714 0.704 -4.580 1.00 0.00 H new ATOM 363 N LYS A 28 -0.410 0.415 -3.908 1.00 0.00 N ATOM 364 CA LYS A 28 0.752 -0.443 -3.713 1.00 0.00 C ATOM 365 C LYS A 28 0.879 -0.865 -2.253 1.00 0.00 C ATOM 366 O LYS A 28 1.025 -2.048 -1.949 1.00 0.00 O ATOM 367 CB LYS A 28 2.025 0.279 -4.159 1.00 0.00 C ATOM 368 CG LYS A 28 2.375 0.049 -5.619 1.00 0.00 C ATOM 369 CD LYS A 28 3.560 0.898 -6.049 1.00 0.00 C ATOM 370 CE LYS A 28 3.112 2.249 -6.584 1.00 0.00 C ATOM 371 NZ LYS A 28 4.242 3.216 -6.666 1.00 0.00 N ATOM 0 H LYS A 28 -0.195 1.333 -4.297 1.00 0.00 H new ATOM 0 HA LYS A 28 0.617 -1.338 -4.320 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.905 1.349 -3.987 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.857 -0.052 -3.538 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.605 -1.005 -5.777 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.512 0.284 -6.242 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.230 1.045 -5.202 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.127 0.371 -6.817 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.672 2.120 -7.573 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.333 2.655 -5.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.895 4.124 -7.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.646 3.359 -5.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.975 2.841 -7.302 1.00 0.00 H new ATOM 385 N ALA A 29 0.821 0.112 -1.353 1.00 0.00 N ATOM 386 CA ALA A 29 0.926 -0.159 0.076 1.00 0.00 C ATOM 387 C ALA A 29 -0.221 -1.043 0.552 1.00 0.00 C ATOM 388 O ALA A 29 -0.030 -1.931 1.384 1.00 0.00 O ATOM 389 CB ALA A 29 0.950 1.145 0.859 1.00 0.00 C ATOM 0 H ALA A 29 0.702 1.097 -1.588 1.00 0.00 H new ATOM 0 HA ALA A 29 1.859 -0.694 0.253 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.029 0.928 1.924 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.807 1.742 0.546 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.032 1.701 0.669 1.00 0.00 H new ATOM 395 N LEU A 30 -1.414 -0.794 0.022 1.00 0.00 N ATOM 396 CA LEU A 30 -2.593 -1.568 0.394 1.00 0.00 C ATOM 397 C LEU A 30 -2.454 -3.021 -0.050 1.00 0.00 C ATOM 398 O LEU A 30 -2.430 -3.933 0.775 1.00 0.00 O ATOM 399 CB LEU A 30 -3.848 -0.951 -0.225 1.00 0.00 C ATOM 400 CG LEU A 30 -4.476 0.210 0.547 1.00 0.00 C ATOM 401 CD1 LEU A 30 -5.516 0.919 -0.307 1.00 0.00 C ATOM 402 CD2 LEU A 30 -5.097 -0.286 1.845 1.00 0.00 C ATOM 0 H LEU A 30 -1.590 -0.062 -0.666 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.683 -1.547 1.480 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.601 -0.603 -1.228 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.597 -1.735 -0.336 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.690 0.924 0.793 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.952 1.742 0.259 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.042 1.309 -1.208 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.300 0.215 -0.585 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.539 0.554 2.381 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.870 -1.021 1.621 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.327 -0.747 2.464 1.00 0.00 H new ATOM 414 N ALA A 31 -2.361 -3.227 -1.360 1.00 0.00 N ATOM 415 CA ALA A 31 -2.221 -4.567 -1.914 1.00 0.00 C ATOM 416 C ALA A 31 -0.989 -5.268 -1.351 1.00 0.00 C ATOM 417 O ALA A 31 -0.898 -6.495 -1.369 1.00 0.00 O ATOM 418 CB ALA A 31 -2.146 -4.506 -3.433 1.00 0.00 C ATOM 0 H ALA A 31 -2.380 -2.482 -2.057 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.100 -5.145 -1.627 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -2.041 -5.515 -3.833 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.057 -4.053 -3.824 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -1.286 -3.907 -3.731 1.00 0.00 H new ATOM 424 N ALA A 32 -0.042 -4.480 -0.851 1.00 0.00 N ATOM 425 CA ALA A 32 1.183 -5.025 -0.281 1.00 0.00 C ATOM 426 C ALA A 32 0.943 -5.562 1.126 1.00 0.00 C ATOM 427 O ALA A 32 1.262 -6.713 1.425 1.00 0.00 O ATOM 428 CB ALA A 32 2.274 -3.965 -0.263 1.00 0.00 C ATOM 0 H ALA A 32 -0.101 -3.462 -0.830 1.00 0.00 H new ATOM 0 HA ALA A 32 1.508 -5.855 -0.908 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.183 -4.386 0.165 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.473 -3.631 -1.281 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.948 -3.117 0.340 1.00 0.00 H new ATOM 434 N THR A 33 0.377 -4.722 1.987 1.00 0.00 N ATOM 435 CA THR A 33 0.096 -5.112 3.363 1.00 0.00 C ATOM 436 C THR A 33 -1.026 -6.143 3.423 1.00 0.00 C ATOM 437 O THR A 33 -1.262 -6.758 4.462 1.00 0.00 O ATOM 438 CB THR A 33 -0.293 -3.895 4.223 1.00 0.00 C ATOM 439 OG1 THR A 33 -1.499 -3.307 3.723 1.00 0.00 O ATOM 440 CG2 THR A 33 0.819 -2.858 4.228 1.00 0.00 C ATOM 0 H THR A 33 0.104 -3.767 1.755 1.00 0.00 H new ATOM 0 HA THR A 33 1.011 -5.551 3.761 1.00 0.00 H new ATOM 0 HB THR A 33 -0.453 -4.237 5.245 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.298 -2.777 2.924 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.521 -2.008 4.842 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.727 -3.300 4.637 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.007 -2.521 3.209 1.00 0.00 H new ATOM 448 N GLY A 34 -1.716 -6.327 2.301 1.00 0.00 N ATOM 449 CA GLY A 34 -2.805 -7.285 2.249 1.00 0.00 C ATOM 450 C GLY A 34 -4.145 -6.658 2.578 1.00 0.00 C ATOM 451 O GLY A 34 -4.953 -7.246 3.296 1.00 0.00 O ATOM 0 H GLY A 34 -1.540 -5.830 1.428 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.849 -7.727 1.254 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.605 -8.096 2.949 1.00 0.00 H new ATOM 455 N ARG A 35 -4.381 -5.460 2.052 1.00 0.00 N ATOM 456 CA ARG A 35 -5.631 -4.751 2.297 1.00 0.00 C ATOM 457 C ARG A 35 -6.139 -5.016 3.711 1.00 0.00 C ATOM 458 O ARG A 35 -7.274 -5.453 3.903 1.00 0.00 O ATOM 459 CB ARG A 35 -6.689 -5.174 1.276 1.00 0.00 C ATOM 460 CG ARG A 35 -6.263 -4.959 -0.167 1.00 0.00 C ATOM 461 CD ARG A 35 -6.429 -3.507 -0.588 1.00 0.00 C ATOM 462 NE ARG A 35 -7.807 -3.201 -0.965 1.00 0.00 N ATOM 463 CZ ARG A 35 -8.155 -2.127 -1.664 1.00 0.00 C ATOM 464 NH1 ARG A 35 -7.233 -1.261 -2.060 1.00 0.00 N ATOM 465 NH2 ARG A 35 -9.430 -1.917 -1.969 1.00 0.00 N ATOM 0 H ARG A 35 -3.723 -4.961 1.454 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.440 -3.683 2.193 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.923 -6.228 1.424 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.606 -4.615 1.462 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.222 -5.257 -0.288 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.856 -5.598 -0.821 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.124 -2.855 0.230 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.768 -3.295 -1.428 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.541 -3.847 -0.676 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.252 -1.418 -1.828 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.504 -0.437 -2.597 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -10.143 -2.581 -1.666 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.697 -1.092 -2.506 1.00 0.00 H new ATOM 479 N LYS A 36 -5.291 -4.749 4.698 1.00 0.00 N ATOM 480 CA LYS A 36 -5.652 -4.958 6.095 1.00 0.00 C ATOM 481 C LYS A 36 -6.290 -3.704 6.685 1.00 0.00 C ATOM 482 O LYS A 36 -7.480 -3.690 7.003 1.00 0.00 O ATOM 483 CB LYS A 36 -4.416 -5.346 6.910 1.00 0.00 C ATOM 484 CG LYS A 36 -3.880 -6.728 6.581 1.00 0.00 C ATOM 485 CD LYS A 36 -4.603 -7.809 7.367 1.00 0.00 C ATOM 486 CE LYS A 36 -4.098 -7.888 8.800 1.00 0.00 C ATOM 487 NZ LYS A 36 -2.698 -8.388 8.868 1.00 0.00 N ATOM 0 H LYS A 36 -4.348 -4.387 4.556 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.378 -5.770 6.139 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.631 -4.610 6.736 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.663 -5.304 7.971 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.991 -6.917 5.513 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -2.813 -6.768 6.803 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -5.674 -7.605 7.368 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -4.463 -8.772 6.877 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -4.154 -6.901 9.260 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -4.747 -8.546 9.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -2.498 -8.731 9.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -2.574 -9.167 8.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -2.042 -7.616 8.633 1.00 0.00 H new ATOM 501 N THR A 37 -5.492 -2.651 6.828 1.00 0.00 N ATOM 502 CA THR A 37 -5.978 -1.392 7.379 1.00 0.00 C ATOM 503 C THR A 37 -5.122 -0.220 6.914 1.00 0.00 C ATOM 504 O THR A 37 -3.900 -0.331 6.819 1.00 0.00 O ATOM 505 CB THR A 37 -5.994 -1.422 8.919 1.00 0.00 C ATOM 506 OG1 THR A 37 -6.443 -0.161 9.429 1.00 0.00 O ATOM 507 CG2 THR A 37 -4.610 -1.733 9.469 1.00 0.00 C ATOM 0 H THR A 37 -4.505 -2.645 6.570 1.00 0.00 H new ATOM 0 HA THR A 37 -6.997 -1.261 7.014 1.00 0.00 H new ATOM 0 HB THR A 37 -6.679 -2.207 9.238 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.452 -0.189 10.409 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.646 -1.749 10.558 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.283 -2.706 9.103 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.907 -0.967 9.141 1.00 0.00 H new ATOM 515 N ALA A 38 -5.770 0.903 6.624 1.00 0.00 N ATOM 516 CA ALA A 38 -5.067 2.096 6.171 1.00 0.00 C ATOM 517 C ALA A 38 -3.697 2.210 6.831 1.00 0.00 C ATOM 518 O ALA A 38 -2.683 2.371 6.152 1.00 0.00 O ATOM 519 CB ALA A 38 -5.897 3.339 6.458 1.00 0.00 C ATOM 0 H ALA A 38 -6.782 1.011 6.695 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.917 2.012 5.095 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.359 4.223 6.114 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -6.851 3.268 5.935 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -6.076 3.417 7.530 1.00 0.00 H new ATOM 525 N GLU A 39 -3.674 2.124 8.157 1.00 0.00 N ATOM 526 CA GLU A 39 -2.427 2.219 8.907 1.00 0.00 C ATOM 527 C GLU A 39 -1.347 1.343 8.279 1.00 0.00 C ATOM 528 O GLU A 39 -0.278 1.828 7.911 1.00 0.00 O ATOM 529 CB GLU A 39 -2.650 1.808 10.364 1.00 0.00 C ATOM 530 CG GLU A 39 -1.423 1.989 11.242 1.00 0.00 C ATOM 531 CD GLU A 39 -0.542 0.756 11.276 1.00 0.00 C ATOM 532 OE1 GLU A 39 0.341 0.633 10.401 1.00 0.00 O ATOM 533 OE2 GLU A 39 -0.735 -0.086 12.178 1.00 0.00 O ATOM 0 H GLU A 39 -4.504 1.989 8.734 1.00 0.00 H new ATOM 0 HA GLU A 39 -2.092 3.256 8.877 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.471 2.394 10.776 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -2.958 0.763 10.395 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -0.842 2.836 10.877 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -1.740 2.233 12.256 1.00 0.00 H new ATOM 540 N GLU A 40 -1.635 0.051 8.161 1.00 0.00 N ATOM 541 CA GLU A 40 -0.688 -0.892 7.580 1.00 0.00 C ATOM 542 C GLU A 40 0.004 -0.287 6.362 1.00 0.00 C ATOM 543 O GLU A 40 1.208 -0.459 6.169 1.00 0.00 O ATOM 544 CB GLU A 40 -1.401 -2.187 7.184 1.00 0.00 C ATOM 545 CG GLU A 40 -1.424 -3.231 8.287 1.00 0.00 C ATOM 546 CD GLU A 40 -0.229 -4.163 8.234 1.00 0.00 C ATOM 547 OE1 GLU A 40 0.868 -3.701 7.856 1.00 0.00 O ATOM 548 OE2 GLU A 40 -0.391 -5.355 8.570 1.00 0.00 O ATOM 0 H GLU A 40 -2.516 -0.366 8.460 1.00 0.00 H new ATOM 0 HA GLU A 40 0.068 -1.117 8.332 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.426 -1.954 6.895 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.910 -2.608 6.307 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.447 -2.731 9.255 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.340 -3.816 8.209 1.00 0.00 H new ATOM 555 N ALA A 41 -0.765 0.422 5.543 1.00 0.00 N ATOM 556 CA ALA A 41 -0.227 1.054 4.344 1.00 0.00 C ATOM 557 C ALA A 41 0.828 2.096 4.700 1.00 0.00 C ATOM 558 O ALA A 41 1.828 2.247 3.997 1.00 0.00 O ATOM 559 CB ALA A 41 -1.347 1.689 3.534 1.00 0.00 C ATOM 0 H ALA A 41 -1.763 0.574 5.688 1.00 0.00 H new ATOM 0 HA ALA A 41 0.251 0.283 3.740 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.931 2.157 2.642 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.064 0.922 3.241 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.850 2.444 4.138 1.00 0.00 H new ATOM 565 N LEU A 42 0.599 2.813 5.795 1.00 0.00 N ATOM 566 CA LEU A 42 1.530 3.842 6.244 1.00 0.00 C ATOM 567 C LEU A 42 2.861 3.227 6.664 1.00 0.00 C ATOM 568 O LEU A 42 3.922 3.807 6.439 1.00 0.00 O ATOM 569 CB LEU A 42 0.928 4.629 7.409 1.00 0.00 C ATOM 570 CG LEU A 42 0.095 5.855 7.033 1.00 0.00 C ATOM 571 CD1 LEU A 42 0.998 7.006 6.616 1.00 0.00 C ATOM 572 CD2 LEU A 42 -0.885 5.513 5.920 1.00 0.00 C ATOM 0 H LEU A 42 -0.223 2.701 6.388 1.00 0.00 H new ATOM 0 HA LEU A 42 1.712 4.521 5.411 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.301 3.954 7.992 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.740 4.952 8.061 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.475 6.166 7.909 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.388 7.870 6.352 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.659 7.268 7.442 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.595 6.706 5.755 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.469 6.397 5.665 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.335 5.176 5.041 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.554 4.720 6.255 1.00 0.00 H new ATOM 584 N ALA A 43 2.795 2.048 7.274 1.00 0.00 N ATOM 585 CA ALA A 43 3.995 1.352 7.722 1.00 0.00 C ATOM 586 C ALA A 43 4.802 0.832 6.537 1.00 0.00 C ATOM 587 O ALA A 43 6.008 0.612 6.645 1.00 0.00 O ATOM 588 CB ALA A 43 3.624 0.208 8.654 1.00 0.00 C ATOM 0 H ALA A 43 1.924 1.555 7.469 1.00 0.00 H new ATOM 0 HA ALA A 43 4.616 2.063 8.267 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.529 -0.303 8.981 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.096 0.603 9.522 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.980 -0.496 8.127 1.00 0.00 H new ATOM 594 N TRP A 44 4.129 0.637 5.409 1.00 0.00 N ATOM 595 CA TRP A 44 4.785 0.142 4.204 1.00 0.00 C ATOM 596 C TRP A 44 5.300 1.296 3.351 1.00 0.00 C ATOM 597 O TRP A 44 6.325 1.175 2.679 1.00 0.00 O ATOM 598 CB TRP A 44 3.818 -0.719 3.390 1.00 0.00 C ATOM 599 CG TRP A 44 4.421 -1.259 2.128 1.00 0.00 C ATOM 600 CD1 TRP A 44 5.032 -2.469 1.965 1.00 0.00 C ATOM 601 CD2 TRP A 44 4.473 -0.606 0.855 1.00 0.00 C ATOM 602 NE1 TRP A 44 5.461 -2.608 0.667 1.00 0.00 N ATOM 603 CE2 TRP A 44 5.129 -1.479 -0.034 1.00 0.00 C ATOM 604 CE3 TRP A 44 4.028 0.630 0.380 1.00 0.00 C ATOM 605 CZ2 TRP A 44 5.350 -1.153 -1.370 1.00 0.00 C ATOM 606 CZ3 TRP A 44 4.249 0.952 -0.946 1.00 0.00 C ATOM 607 CH2 TRP A 44 4.904 0.063 -1.808 1.00 0.00 C ATOM 0 H TRP A 44 3.130 0.814 5.303 1.00 0.00 H new ATOM 0 HA TRP A 44 5.636 -0.468 4.508 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.477 -1.551 4.006 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.938 -0.126 3.139 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.159 -3.208 2.742 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.948 -3.420 0.287 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.521 1.321 1.037 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.856 -1.836 -2.036 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 3.911 1.905 -1.324 1.00 0.00 H new ATOM 0 HH2 TRP A 44 5.060 0.344 -2.839 1.00 0.00 H new ATOM 618 N LEU A 45 4.584 2.414 3.382 1.00 0.00 N ATOM 619 CA LEU A 45 4.970 3.591 2.611 1.00 0.00 C ATOM 620 C LEU A 45 6.195 4.264 3.221 1.00 0.00 C ATOM 621 O LEU A 45 7.094 4.707 2.506 1.00 0.00 O ATOM 622 CB LEU A 45 3.808 4.584 2.544 1.00 0.00 C ATOM 623 CG LEU A 45 2.622 4.173 1.670 1.00 0.00 C ATOM 624 CD1 LEU A 45 1.380 4.963 2.050 1.00 0.00 C ATOM 625 CD2 LEU A 45 2.952 4.368 0.198 1.00 0.00 C ATOM 0 H LEU A 45 3.733 2.531 3.932 1.00 0.00 H new ATOM 0 HA LEU A 45 5.222 3.267 1.601 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.444 4.756 3.557 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.191 5.536 2.177 1.00 0.00 H new ATOM 0 HG LEU A 45 2.420 3.115 1.839 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.547 4.657 1.418 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.132 4.772 3.094 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.569 6.027 1.911 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.097 4.071 -0.409 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.181 5.417 0.012 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.815 3.756 -0.066 1.00 0.00 H new ATOM 637 N HIS A 46 6.225 4.336 4.548 1.00 0.00 N ATOM 638 CA HIS A 46 7.341 4.953 5.256 1.00 0.00 C ATOM 639 C HIS A 46 8.615 4.132 5.081 1.00 0.00 C ATOM 640 O HIS A 46 9.710 4.587 5.414 1.00 0.00 O ATOM 641 CB HIS A 46 7.014 5.098 6.742 1.00 0.00 C ATOM 642 CG HIS A 46 6.282 6.362 7.074 1.00 0.00 C ATOM 643 ND1 HIS A 46 6.920 7.562 7.303 1.00 0.00 N ATOM 644 CD2 HIS A 46 4.958 6.608 7.212 1.00 0.00 C ATOM 645 CE1 HIS A 46 6.020 8.492 7.571 1.00 0.00 C ATOM 646 NE2 HIS A 46 4.822 7.939 7.521 1.00 0.00 N ATOM 0 H HIS A 46 5.489 3.975 5.155 1.00 0.00 H new ATOM 0 HA HIS A 46 7.506 5.943 4.831 1.00 0.00 H new ATOM 0 HB2 HIS A 46 6.412 4.246 7.058 1.00 0.00 H new ATOM 0 HB3 HIS A 46 7.941 5.064 7.315 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.158 5.891 7.100 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.229 9.528 7.793 1.00 0.00 H new ATOM 0 HE2 HIS A 46 3.939 8.422 7.685 1.00 0.00 H new