USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 301 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -1.82! K(o=-1.8!,f=-0.85) USER MOD Single : A 17 THR OG1 : rot -22:sc= 0.125 USER MOD Single : A 19 MET CE :methyl 174:sc= -0.263 (180deg=-0.444) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0655 USER MOD Single : A 28 GLN : amide:sc= -0.427 X(o=-0.43,f=0) USER MOD Single : A 31 MET CE :methyl -162:sc= -0.102 (180deg=-0.512) USER MOD Single : A 33 ASN : amide:sc= -0.52 K(o=-0.52,f=-4.2!) USER MOD Single : A 35 ASN : amide:sc= -1.74 K(o=-1.7,f=-6.6!) USER MOD Single : A 36 ASN : amide:sc= -2.12! C(o=-2.1!,f=-2.9!) USER MOD Single : A 42 ASN : amide:sc= -8.4! K(o=-8.4!,f=-2.6) USER MOD Single : A 46 THR OG1 : rot 16:sc= 0.683 USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 8 11.753 3.133 6.187 1.00 0.00 N ATOM 67 CA VAL A 8 10.924 3.086 4.988 1.00 0.00 C ATOM 68 C VAL A 8 11.689 3.598 3.772 1.00 0.00 C ATOM 69 O VAL A 8 12.424 4.582 3.856 1.00 0.00 O ATOM 70 CB VAL A 8 9.640 3.918 5.160 1.00 0.00 C ATOM 71 CG1 VAL A 8 9.980 5.366 5.481 1.00 0.00 C ATOM 72 CG2 VAL A 8 8.777 3.830 3.910 1.00 0.00 C ATOM 0 HA VAL A 8 10.653 2.042 4.831 1.00 0.00 H new ATOM 0 HB VAL A 8 9.073 3.509 5.996 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.060 5.938 5.599 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.555 5.408 6.406 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.569 5.790 4.668 1.00 0.00 H new ATOM 0 HG21 VAL A 8 7.874 4.424 4.049 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.335 4.212 3.055 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.504 2.790 3.729 1.00 0.00 H new ATOM 82 N ASP A 9 11.510 2.923 2.641 1.00 0.00 N ATOM 83 CA ASP A 9 12.182 3.310 1.406 1.00 0.00 C ATOM 84 C ASP A 9 11.328 4.289 0.607 1.00 0.00 C ATOM 85 O ASP A 9 10.390 3.889 -0.082 1.00 0.00 O ATOM 86 CB ASP A 9 12.490 2.074 0.560 1.00 0.00 C ATOM 87 CG ASP A 9 13.325 2.403 -0.662 1.00 0.00 C ATOM 88 OD1 ASP A 9 14.255 3.227 -0.541 1.00 0.00 O ATOM 89 OD2 ASP A 9 13.049 1.836 -1.741 1.00 0.00 O ATOM 0 H ASP A 9 10.906 2.106 2.554 1.00 0.00 H new ATOM 0 HA ASP A 9 13.118 3.803 1.669 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.018 1.341 1.171 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.555 1.611 0.244 1.00 0.00 H new ATOM 94 N GLU A 10 11.660 5.572 0.704 1.00 0.00 N ATOM 95 CA GLU A 10 10.922 6.608 -0.009 1.00 0.00 C ATOM 96 C GLU A 10 10.657 6.191 -1.453 1.00 0.00 C ATOM 97 O GLU A 10 9.512 6.170 -1.905 1.00 0.00 O ATOM 98 CB GLU A 10 11.695 7.928 0.018 1.00 0.00 C ATOM 99 CG GLU A 10 11.328 8.824 1.190 1.00 0.00 C ATOM 100 CD GLU A 10 12.424 9.816 1.531 1.00 0.00 C ATOM 101 OE1 GLU A 10 13.600 9.402 1.597 1.00 0.00 O ATOM 102 OE2 GLU A 10 12.104 11.006 1.731 1.00 0.00 O ATOM 0 H GLU A 10 12.435 5.919 1.269 1.00 0.00 H new ATOM 0 HA GLU A 10 9.965 6.746 0.493 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.763 7.713 0.056 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.511 8.466 -0.912 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.412 9.366 0.955 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.118 8.206 2.063 1.00 0.00 H new ATOM 109 N LYS A 11 11.724 5.860 -2.172 1.00 0.00 N ATOM 110 CA LYS A 11 11.609 5.443 -3.565 1.00 0.00 C ATOM 111 C LYS A 11 10.441 4.479 -3.749 1.00 0.00 C ATOM 112 O LYS A 11 9.627 4.643 -4.657 1.00 0.00 O ATOM 113 CB LYS A 11 12.909 4.782 -4.029 1.00 0.00 C ATOM 114 CG LYS A 11 14.086 5.738 -4.100 1.00 0.00 C ATOM 115 CD LYS A 11 13.768 6.952 -4.956 1.00 0.00 C ATOM 116 CE LYS A 11 13.175 8.080 -4.126 1.00 0.00 C ATOM 117 NZ LYS A 11 12.237 8.920 -4.921 1.00 0.00 N ATOM 0 H LYS A 11 12.679 5.872 -1.813 1.00 0.00 H new ATOM 0 HA LYS A 11 11.424 6.330 -4.171 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.155 3.966 -3.349 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.751 4.340 -5.013 1.00 0.00 H new ATOM 0 HG2 LYS A 11 14.354 6.061 -3.094 1.00 0.00 H new ATOM 0 HG3 LYS A 11 14.953 5.220 -4.510 1.00 0.00 H new ATOM 0 HD2 LYS A 11 14.677 7.300 -5.448 1.00 0.00 H new ATOM 0 HD3 LYS A 11 13.068 6.671 -5.742 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.649 7.662 -3.268 1.00 0.00 H new ATOM 0 HE3 LYS A 11 13.978 8.704 -3.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.854 9.677 -4.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.744 9.340 -5.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.456 8.330 -5.273 1.00 0.00 H new ATOM 131 N ALA A 12 10.366 3.476 -2.882 1.00 0.00 N ATOM 132 CA ALA A 12 9.295 2.488 -2.948 1.00 0.00 C ATOM 133 C ALA A 12 7.959 3.099 -2.542 1.00 0.00 C ATOM 134 O ALA A 12 6.913 2.755 -3.095 1.00 0.00 O ATOM 135 CB ALA A 12 9.623 1.295 -2.062 1.00 0.00 C ATOM 0 H ALA A 12 11.033 3.325 -2.125 1.00 0.00 H new ATOM 0 HA ALA A 12 9.210 2.148 -3.980 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.815 0.565 -2.121 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.552 0.836 -2.399 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.737 1.628 -1.030 1.00 0.00 H new ATOM 141 N LEU A 13 7.998 4.007 -1.573 1.00 0.00 N ATOM 142 CA LEU A 13 6.789 4.666 -1.092 1.00 0.00 C ATOM 143 C LEU A 13 6.094 5.419 -2.222 1.00 0.00 C ATOM 144 O LEU A 13 4.903 5.228 -2.470 1.00 0.00 O ATOM 145 CB LEU A 13 7.128 5.631 0.046 1.00 0.00 C ATOM 146 CG LEU A 13 6.057 6.665 0.391 1.00 0.00 C ATOM 147 CD1 LEU A 13 5.083 6.104 1.415 1.00 0.00 C ATOM 148 CD2 LEU A 13 6.698 7.946 0.907 1.00 0.00 C ATOM 0 H LEU A 13 8.854 4.304 -1.105 1.00 0.00 H new ATOM 0 HA LEU A 13 6.110 3.899 -0.719 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.341 5.046 0.941 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.045 6.160 -0.214 1.00 0.00 H new ATOM 0 HG LEU A 13 5.502 6.901 -0.517 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.328 6.855 1.648 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.599 5.216 1.008 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.623 5.838 2.324 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.920 8.671 1.148 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.279 7.727 1.803 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.354 8.359 0.141 1.00 0.00 H new ATOM 160 N LYS A 14 6.845 6.276 -2.905 1.00 0.00 N ATOM 161 CA LYS A 14 6.303 7.056 -4.012 1.00 0.00 C ATOM 162 C LYS A 14 5.664 6.147 -5.057 1.00 0.00 C ATOM 163 O LYS A 14 4.494 6.312 -5.406 1.00 0.00 O ATOM 164 CB LYS A 14 7.406 7.896 -4.658 1.00 0.00 C ATOM 165 CG LYS A 14 6.985 8.555 -5.961 1.00 0.00 C ATOM 166 CD LYS A 14 7.242 7.649 -7.153 1.00 0.00 C ATOM 167 CE LYS A 14 7.450 8.451 -8.428 1.00 0.00 C ATOM 168 NZ LYS A 14 7.972 7.605 -9.537 1.00 0.00 N ATOM 0 H LYS A 14 7.832 6.448 -2.711 1.00 0.00 H new ATOM 0 HA LYS A 14 5.535 7.719 -3.615 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.722 8.668 -3.956 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.272 7.261 -4.845 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.926 8.807 -5.916 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.530 9.490 -6.089 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.121 7.034 -6.961 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.400 6.969 -7.283 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.506 8.904 -8.730 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.147 9.266 -8.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.100 8.189 -10.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.886 7.193 -9.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.295 6.842 -9.739 1.00 0.00 H new ATOM 182 N HIS A 15 6.437 5.186 -5.551 1.00 0.00 N ATOM 183 CA HIS A 15 5.945 4.249 -6.555 1.00 0.00 C ATOM 184 C HIS A 15 4.523 3.801 -6.229 1.00 0.00 C ATOM 185 O HIS A 15 3.668 3.727 -7.111 1.00 0.00 O ATOM 186 CB HIS A 15 6.867 3.033 -6.645 1.00 0.00 C ATOM 187 CG HIS A 15 6.431 2.023 -7.661 1.00 0.00 C ATOM 188 ND1 HIS A 15 6.843 2.053 -8.976 1.00 0.00 N ATOM 189 CD2 HIS A 15 5.614 0.950 -7.548 1.00 0.00 C ATOM 190 CE1 HIS A 15 6.297 1.042 -9.629 1.00 0.00 C ATOM 191 NE2 HIS A 15 5.547 0.357 -8.785 1.00 0.00 N ATOM 0 H HIS A 15 7.407 5.035 -5.273 1.00 0.00 H new ATOM 0 HA HIS A 15 5.935 4.759 -7.518 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.875 3.369 -6.889 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.918 2.554 -5.667 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.109 0.621 -6.652 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.440 0.815 -10.675 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.006 -0.477 -9.014 1.00 0.00 H new ATOM 200 N ILE A 16 4.279 3.502 -4.957 1.00 0.00 N ATOM 201 CA ILE A 16 2.962 3.061 -4.516 1.00 0.00 C ATOM 202 C ILE A 16 1.977 4.225 -4.479 1.00 0.00 C ATOM 203 O ILE A 16 0.965 4.220 -5.181 1.00 0.00 O ATOM 204 CB ILE A 16 3.024 2.411 -3.121 1.00 0.00 C ATOM 205 CG1 ILE A 16 3.990 1.225 -3.130 1.00 0.00 C ATOM 206 CG2 ILE A 16 1.637 1.968 -2.681 1.00 0.00 C ATOM 207 CD1 ILE A 16 4.559 0.898 -1.766 1.00 0.00 C ATOM 0 H ILE A 16 4.976 3.557 -4.214 1.00 0.00 H new ATOM 0 HA ILE A 16 2.619 2.320 -5.238 1.00 0.00 H new ATOM 0 HB ILE A 16 3.391 3.149 -2.408 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.472 0.348 -3.518 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.810 1.440 -3.815 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.697 1.511 -1.693 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.975 2.833 -2.641 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.244 1.243 -3.393 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.235 0.047 -1.848 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.105 1.760 -1.384 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.747 0.651 -1.083 1.00 0.00 H new ATOM 219 N THR A 17 2.281 5.224 -3.656 1.00 0.00 N ATOM 220 CA THR A 17 1.423 6.395 -3.527 1.00 0.00 C ATOM 221 C THR A 17 0.795 6.766 -4.866 1.00 0.00 C ATOM 222 O THR A 17 -0.375 7.143 -4.928 1.00 0.00 O ATOM 223 CB THR A 17 2.205 7.607 -2.987 1.00 0.00 C ATOM 224 OG1 THR A 17 3.308 7.904 -3.851 1.00 0.00 O ATOM 225 CG2 THR A 17 2.716 7.338 -1.580 1.00 0.00 C ATOM 0 H THR A 17 3.115 5.245 -3.069 1.00 0.00 H new ATOM 0 HA THR A 17 0.636 6.134 -2.819 1.00 0.00 H new ATOM 0 HB THR A 17 1.529 8.461 -2.955 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.536 7.108 -4.375 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.265 8.208 -1.220 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.873 7.141 -0.918 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.377 6.471 -1.592 1.00 0.00 H new ATOM 233 N GLU A 18 1.579 6.655 -5.934 1.00 0.00 N ATOM 234 CA GLU A 18 1.097 6.980 -7.271 1.00 0.00 C ATOM 235 C GLU A 18 -0.284 6.377 -7.513 1.00 0.00 C ATOM 236 O GLU A 18 -1.198 7.059 -7.976 1.00 0.00 O ATOM 237 CB GLU A 18 2.079 6.472 -8.328 1.00 0.00 C ATOM 238 CG GLU A 18 3.382 7.253 -8.374 1.00 0.00 C ATOM 239 CD GLU A 18 4.292 6.805 -9.501 1.00 0.00 C ATOM 240 OE1 GLU A 18 4.835 5.684 -9.415 1.00 0.00 O ATOM 241 OE2 GLU A 18 4.460 7.575 -10.469 1.00 0.00 O ATOM 0 H GLU A 18 2.549 6.343 -5.899 1.00 0.00 H new ATOM 0 HA GLU A 18 1.020 8.065 -7.348 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.301 5.423 -8.131 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.602 6.519 -9.307 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.161 8.314 -8.491 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.904 7.138 -7.424 1.00 0.00 H new ATOM 248 N MET A 19 -0.427 5.094 -7.197 1.00 0.00 N ATOM 249 CA MET A 19 -1.696 4.399 -7.379 1.00 0.00 C ATOM 250 C MET A 19 -2.816 5.106 -6.623 1.00 0.00 C ATOM 251 O MET A 19 -3.971 5.091 -7.048 1.00 0.00 O ATOM 252 CB MET A 19 -1.581 2.949 -6.905 1.00 0.00 C ATOM 253 CG MET A 19 -0.740 2.075 -7.822 1.00 0.00 C ATOM 254 SD MET A 19 -0.925 0.317 -7.466 1.00 0.00 S ATOM 255 CE MET A 19 0.669 -0.305 -7.997 1.00 0.00 C ATOM 0 H MET A 19 0.320 4.515 -6.814 1.00 0.00 H new ATOM 0 HA MET A 19 -1.937 4.408 -8.442 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.147 2.935 -5.905 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.580 2.521 -6.825 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.023 2.264 -8.858 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.309 2.354 -7.722 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.750 -1.362 -7.742 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.766 -0.183 -9.076 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.462 0.251 -7.496 1.00 0.00 H new ATOM 265 N GLY A 20 -2.467 5.725 -5.499 1.00 0.00 N ATOM 266 CA GLY A 20 -3.455 6.429 -4.702 1.00 0.00 C ATOM 267 C GLY A 20 -3.458 5.980 -3.254 1.00 0.00 C ATOM 268 O GLY A 20 -4.504 5.634 -2.706 1.00 0.00 O ATOM 0 H GLY A 20 -1.518 5.751 -5.126 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.257 7.500 -4.747 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.444 6.269 -5.131 1.00 0.00 H new ATOM 272 N PHE A 21 -2.283 5.985 -2.633 1.00 0.00 N ATOM 273 CA PHE A 21 -2.153 5.573 -1.240 1.00 0.00 C ATOM 274 C PHE A 21 -1.521 6.680 -0.402 1.00 0.00 C ATOM 275 O PHE A 21 -0.464 7.209 -0.748 1.00 0.00 O ATOM 276 CB PHE A 21 -1.312 4.299 -1.139 1.00 0.00 C ATOM 277 CG PHE A 21 -2.044 3.061 -1.574 1.00 0.00 C ATOM 278 CD1 PHE A 21 -2.949 2.443 -0.728 1.00 0.00 C ATOM 279 CD2 PHE A 21 -1.825 2.516 -2.829 1.00 0.00 C ATOM 280 CE1 PHE A 21 -3.625 1.304 -1.125 1.00 0.00 C ATOM 281 CE2 PHE A 21 -2.498 1.379 -3.232 1.00 0.00 C ATOM 282 CZ PHE A 21 -3.398 0.771 -2.379 1.00 0.00 C ATOM 0 H PHE A 21 -1.408 6.270 -3.072 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.152 5.373 -0.852 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.416 4.415 -1.749 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.981 4.172 -0.108 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.129 2.855 0.254 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.120 2.985 -3.499 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.329 0.832 -0.456 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.320 0.966 -4.214 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.923 -0.119 -2.692 1.00 0.00 H new ATOM 292 N SER A 22 -2.176 7.027 0.701 1.00 0.00 N ATOM 293 CA SER A 22 -1.682 8.074 1.587 1.00 0.00 C ATOM 294 C SER A 22 -0.228 7.819 1.971 1.00 0.00 C ATOM 295 O SER A 22 0.103 6.779 2.542 1.00 0.00 O ATOM 296 CB SER A 22 -2.547 8.157 2.846 1.00 0.00 C ATOM 297 OG SER A 22 -3.846 8.635 2.542 1.00 0.00 O ATOM 0 H SER A 22 -3.051 6.598 1.003 1.00 0.00 H new ATOM 0 HA SER A 22 -1.738 9.023 1.054 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.617 7.172 3.308 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.074 8.817 3.573 1.00 0.00 H new ATOM 0 HG SER A 22 -4.379 8.677 3.363 1.00 0.00 H new ATOM 303 N LYS A 23 0.638 8.776 1.655 1.00 0.00 N ATOM 304 CA LYS A 23 2.057 8.659 1.967 1.00 0.00 C ATOM 305 C LYS A 23 2.261 8.111 3.376 1.00 0.00 C ATOM 306 O LYS A 23 3.151 7.295 3.611 1.00 0.00 O ATOM 307 CB LYS A 23 2.744 10.019 1.832 1.00 0.00 C ATOM 308 CG LYS A 23 4.228 9.923 1.524 1.00 0.00 C ATOM 309 CD LYS A 23 4.977 11.158 1.998 1.00 0.00 C ATOM 310 CE LYS A 23 6.330 11.285 1.314 1.00 0.00 C ATOM 311 NZ LYS A 23 6.981 12.591 1.613 1.00 0.00 N ATOM 0 H LYS A 23 0.381 9.643 1.182 1.00 0.00 H new ATOM 0 HA LYS A 23 2.503 7.962 1.257 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.254 10.587 1.042 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.609 10.578 2.758 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.644 9.037 2.005 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.371 9.800 0.450 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.380 12.047 1.795 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.117 11.108 3.078 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.979 10.472 1.639 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.204 11.180 0.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.900 12.639 1.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.373 13.366 1.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.125 12.680 2.639 1.00 0.00 H new ATOM 325 N GLU A 24 1.430 8.566 4.309 1.00 0.00 N ATOM 326 CA GLU A 24 1.520 8.121 5.694 1.00 0.00 C ATOM 327 C GLU A 24 1.229 6.627 5.805 1.00 0.00 C ATOM 328 O GLU A 24 1.913 5.903 6.527 1.00 0.00 O ATOM 329 CB GLU A 24 0.544 8.908 6.571 1.00 0.00 C ATOM 330 CG GLU A 24 -0.902 8.803 6.118 1.00 0.00 C ATOM 331 CD GLU A 24 -1.875 9.359 7.139 1.00 0.00 C ATOM 332 OE1 GLU A 24 -1.774 8.977 8.323 1.00 0.00 O ATOM 333 OE2 GLU A 24 -2.737 10.177 6.753 1.00 0.00 O ATOM 0 H GLU A 24 0.687 9.242 4.130 1.00 0.00 H new ATOM 0 HA GLU A 24 2.537 8.303 6.042 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.621 8.550 7.598 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.839 9.957 6.577 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.024 9.339 5.177 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.143 7.758 5.924 1.00 0.00 H new ATOM 340 N ALA A 25 0.209 6.174 5.084 1.00 0.00 N ATOM 341 CA ALA A 25 -0.173 4.767 5.100 1.00 0.00 C ATOM 342 C ALA A 25 0.915 3.896 4.480 1.00 0.00 C ATOM 343 O ALA A 25 1.403 2.956 5.106 1.00 0.00 O ATOM 344 CB ALA A 25 -1.492 4.569 4.368 1.00 0.00 C ATOM 0 H ALA A 25 -0.368 6.761 4.481 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.298 4.462 6.139 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.764 3.514 4.388 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.271 5.154 4.857 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.387 4.897 3.334 1.00 0.00 H new ATOM 350 N SER A 26 1.289 4.216 3.245 1.00 0.00 N ATOM 351 CA SER A 26 2.316 3.459 2.538 1.00 0.00 C ATOM 352 C SER A 26 3.626 3.459 3.320 1.00 0.00 C ATOM 353 O SER A 26 4.260 2.417 3.490 1.00 0.00 O ATOM 354 CB SER A 26 2.542 4.046 1.143 1.00 0.00 C ATOM 355 OG SER A 26 1.442 3.775 0.291 1.00 0.00 O ATOM 0 H SER A 26 0.897 4.993 2.714 1.00 0.00 H new ATOM 0 HA SER A 26 1.971 2.430 2.440 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.691 5.123 1.218 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.452 3.628 0.712 1.00 0.00 H new ATOM 0 HG SER A 26 1.610 4.162 -0.594 1.00 0.00 H new ATOM 361 N ARG A 27 4.024 4.634 3.795 1.00 0.00 N ATOM 362 CA ARG A 27 5.259 4.771 4.559 1.00 0.00 C ATOM 363 C ARG A 27 5.329 3.728 5.670 1.00 0.00 C ATOM 364 O ARG A 27 6.210 2.869 5.674 1.00 0.00 O ATOM 365 CB ARG A 27 5.362 6.176 5.155 1.00 0.00 C ATOM 366 CG ARG A 27 6.556 6.360 6.077 1.00 0.00 C ATOM 367 CD ARG A 27 7.052 7.797 6.065 1.00 0.00 C ATOM 368 NE ARG A 27 7.696 8.165 7.324 1.00 0.00 N ATOM 369 CZ ARG A 27 7.041 8.304 8.471 1.00 0.00 C ATOM 370 NH1 ARG A 27 5.730 8.108 8.517 1.00 0.00 N ATOM 371 NH2 ARG A 27 7.696 8.641 9.574 1.00 0.00 N ATOM 0 H ARG A 27 3.510 5.505 3.665 1.00 0.00 H new ATOM 0 HA ARG A 27 6.097 4.610 3.880 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.424 6.902 4.344 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.449 6.394 5.709 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.280 6.078 7.093 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.361 5.693 5.769 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.757 7.930 5.245 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.214 8.468 5.877 1.00 0.00 H new ATOM 0 HE ARG A 27 8.704 8.324 7.322 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.223 7.850 7.670 1.00 0.00 H new ATOM 0 HH12 ARG A 27 5.229 8.215 9.399 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.704 8.794 9.542 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.192 8.747 10.454 1.00 0.00 H new ATOM 385 N GLN A 28 4.394 3.811 6.612 1.00 0.00 N ATOM 386 CA GLN A 28 4.351 2.875 7.729 1.00 0.00 C ATOM 387 C GLN A 28 4.363 1.433 7.233 1.00 0.00 C ATOM 388 O GLN A 28 5.247 0.653 7.584 1.00 0.00 O ATOM 389 CB GLN A 28 3.106 3.123 8.582 1.00 0.00 C ATOM 390 CG GLN A 28 3.037 2.254 9.827 1.00 0.00 C ATOM 391 CD GLN A 28 3.731 2.885 11.018 1.00 0.00 C ATOM 392 OE1 GLN A 28 3.081 3.337 11.962 1.00 0.00 O ATOM 393 NE2 GLN A 28 5.058 2.918 10.982 1.00 0.00 N ATOM 0 H GLN A 28 3.657 4.516 6.624 1.00 0.00 H new ATOM 0 HA GLN A 28 5.239 3.037 8.339 1.00 0.00 H new ATOM 0 HB2 GLN A 28 3.083 4.171 8.879 1.00 0.00 H new ATOM 0 HB3 GLN A 28 2.219 2.944 7.975 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.993 2.066 10.077 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.493 1.287 9.616 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.556 2.532 10.180 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.579 3.329 11.756 1.00 0.00 H new ATOM 402 N ALA A 29 3.375 1.087 6.414 1.00 0.00 N ATOM 403 CA ALA A 29 3.273 -0.261 5.868 1.00 0.00 C ATOM 404 C ALA A 29 4.645 -0.802 5.481 1.00 0.00 C ATOM 405 O ALA A 29 5.118 -1.787 6.049 1.00 0.00 O ATOM 406 CB ALA A 29 2.340 -0.274 4.666 1.00 0.00 C ATOM 0 H ALA A 29 2.634 1.721 6.114 1.00 0.00 H new ATOM 0 HA ALA A 29 2.861 -0.909 6.641 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.273 -1.287 4.268 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.349 0.062 4.971 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.729 0.393 3.897 1.00 0.00 H new ATOM 412 N LEU A 30 5.279 -0.153 4.511 1.00 0.00 N ATOM 413 CA LEU A 30 6.598 -0.570 4.048 1.00 0.00 C ATOM 414 C LEU A 30 7.487 -0.968 5.221 1.00 0.00 C ATOM 415 O LEU A 30 8.058 -2.058 5.238 1.00 0.00 O ATOM 416 CB LEU A 30 7.260 0.557 3.251 1.00 0.00 C ATOM 417 CG LEU A 30 6.786 0.725 1.807 1.00 0.00 C ATOM 418 CD1 LEU A 30 7.002 2.155 1.338 1.00 0.00 C ATOM 419 CD2 LEU A 30 7.508 -0.253 0.891 1.00 0.00 C ATOM 0 H LEU A 30 4.902 0.663 4.030 1.00 0.00 H new ATOM 0 HA LEU A 30 6.471 -1.439 3.402 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.092 1.496 3.779 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.336 0.385 3.241 1.00 0.00 H new ATOM 0 HG LEU A 30 5.719 0.508 1.768 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.659 2.256 0.308 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.439 2.836 1.976 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.063 2.400 1.393 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.158 -0.119 -0.133 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.581 -0.068 0.935 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.303 -1.274 1.214 1.00 0.00 H new ATOM 431 N MET A 31 7.598 -0.078 6.202 1.00 0.00 N ATOM 432 CA MET A 31 8.415 -0.339 7.381 1.00 0.00 C ATOM 433 C MET A 31 8.106 -1.714 7.964 1.00 0.00 C ATOM 434 O MET A 31 9.000 -2.410 8.445 1.00 0.00 O ATOM 435 CB MET A 31 8.181 0.741 8.439 1.00 0.00 C ATOM 436 CG MET A 31 8.419 2.153 7.930 1.00 0.00 C ATOM 437 SD MET A 31 7.903 3.414 9.111 1.00 0.00 S ATOM 438 CE MET A 31 9.367 4.445 9.166 1.00 0.00 C ATOM 0 H MET A 31 7.133 0.830 6.204 1.00 0.00 H new ATOM 0 HA MET A 31 9.462 -0.320 7.078 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.157 0.663 8.805 1.00 0.00 H new ATOM 0 HB3 MET A 31 8.838 0.554 9.288 1.00 0.00 H new ATOM 0 HG2 MET A 31 9.478 2.281 7.708 1.00 0.00 H new ATOM 0 HG3 MET A 31 7.878 2.294 6.994 1.00 0.00 H new ATOM 0 HE1 MET A 31 9.341 5.066 10.061 1.00 0.00 H new ATOM 0 HE2 MET A 31 10.256 3.814 9.188 1.00 0.00 H new ATOM 0 HE3 MET A 31 9.396 5.083 8.283 1.00 0.00 H new ATOM 448 N ASP A 32 6.835 -2.098 7.918 1.00 0.00 N ATOM 449 CA ASP A 32 6.408 -3.391 8.440 1.00 0.00 C ATOM 450 C ASP A 32 6.844 -4.522 7.515 1.00 0.00 C ATOM 451 O ASP A 32 7.228 -5.598 7.972 1.00 0.00 O ATOM 452 CB ASP A 32 4.889 -3.417 8.617 1.00 0.00 C ATOM 453 CG ASP A 32 4.449 -4.368 9.713 1.00 0.00 C ATOM 454 OD1 ASP A 32 4.904 -4.199 10.863 1.00 0.00 O ATOM 455 OD2 ASP A 32 3.652 -5.284 9.419 1.00 0.00 O ATOM 0 H ASP A 32 6.083 -1.533 7.525 1.00 0.00 H new ATOM 0 HA ASP A 32 6.882 -3.537 9.411 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.536 -2.412 8.849 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.422 -3.710 7.677 1.00 0.00 H new ATOM 460 N ASN A 33 6.780 -4.272 6.211 1.00 0.00 N ATOM 461 CA ASN A 33 7.167 -5.270 5.221 1.00 0.00 C ATOM 462 C ASN A 33 8.636 -5.117 4.839 1.00 0.00 C ATOM 463 O ASN A 33 9.029 -5.410 3.711 1.00 0.00 O ATOM 464 CB ASN A 33 6.289 -5.149 3.974 1.00 0.00 C ATOM 465 CG ASN A 33 4.814 -5.054 4.313 1.00 0.00 C ATOM 466 OD1 ASN A 33 4.095 -6.054 4.289 1.00 0.00 O ATOM 467 ND2 ASN A 33 4.355 -3.849 4.630 1.00 0.00 N ATOM 0 H ASN A 33 6.464 -3.387 5.816 1.00 0.00 H new ATOM 0 HA ASN A 33 7.026 -6.257 5.662 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.586 -4.266 3.408 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.456 -6.012 3.330 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.371 -3.724 4.866 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.987 -3.048 4.637 1.00 0.00 H new ATOM 474 N GLY A 34 9.444 -4.655 5.789 1.00 0.00 N ATOM 475 CA GLY A 34 10.861 -4.471 5.533 1.00 0.00 C ATOM 476 C GLY A 34 11.124 -3.707 4.251 1.00 0.00 C ATOM 477 O GLY A 34 11.931 -4.128 3.424 1.00 0.00 O ATOM 0 H GLY A 34 9.143 -4.405 6.731 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.312 -3.937 6.370 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.347 -5.445 5.478 1.00 0.00 H new ATOM 481 N ASN A 35 10.439 -2.580 4.085 1.00 0.00 N ATOM 482 CA ASN A 35 10.601 -1.756 2.892 1.00 0.00 C ATOM 483 C ASN A 35 10.316 -2.563 1.630 1.00 0.00 C ATOM 484 O ASN A 35 11.015 -2.433 0.626 1.00 0.00 O ATOM 485 CB ASN A 35 12.018 -1.181 2.834 1.00 0.00 C ATOM 486 CG ASN A 35 12.483 -0.652 4.177 1.00 0.00 C ATOM 487 OD1 ASN A 35 12.493 -1.377 5.172 1.00 0.00 O ATOM 488 ND2 ASN A 35 12.872 0.617 4.210 1.00 0.00 N ATOM 0 H ASN A 35 9.767 -2.217 4.761 1.00 0.00 H new ATOM 0 HA ASN A 35 9.884 -0.936 2.947 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.707 -1.954 2.493 1.00 0.00 H new ATOM 0 HB3 ASN A 35 12.051 -0.377 2.099 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.196 1.028 5.085 1.00 0.00 H new ATOM 0 HD22 ASN A 35 12.847 1.180 3.360 1.00 0.00 H new ATOM 495 N ASN A 36 9.283 -3.398 1.689 1.00 0.00 N ATOM 496 CA ASN A 36 8.904 -4.227 0.550 1.00 0.00 C ATOM 497 C ASN A 36 7.980 -3.465 -0.395 1.00 0.00 C ATOM 498 O ASN A 36 6.813 -3.227 -0.082 1.00 0.00 O ATOM 499 CB ASN A 36 8.217 -5.507 1.031 1.00 0.00 C ATOM 500 CG ASN A 36 9.207 -6.616 1.333 1.00 0.00 C ATOM 501 OD1 ASN A 36 10.407 -6.375 1.456 1.00 0.00 O ATOM 502 ND2 ASN A 36 8.705 -7.839 1.453 1.00 0.00 N ATOM 0 H ASN A 36 8.694 -3.518 2.513 1.00 0.00 H new ATOM 0 HA ASN A 36 9.811 -4.491 0.007 1.00 0.00 H new ATOM 0 HB2 ASN A 36 7.635 -5.289 1.927 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.515 -5.848 0.270 1.00 0.00 H new ATOM 0 HD21 ASN A 36 9.322 -8.626 1.655 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.703 -7.992 1.343 1.00 0.00 H new ATOM 509 N LEU A 37 8.510 -3.083 -1.552 1.00 0.00 N ATOM 510 CA LEU A 37 7.734 -2.348 -2.544 1.00 0.00 C ATOM 511 C LEU A 37 6.410 -3.050 -2.829 1.00 0.00 C ATOM 512 O LEU A 37 5.344 -2.442 -2.744 1.00 0.00 O ATOM 513 CB LEU A 37 8.534 -2.199 -3.839 1.00 0.00 C ATOM 514 CG LEU A 37 7.785 -1.592 -5.025 1.00 0.00 C ATOM 515 CD1 LEU A 37 7.403 -0.149 -4.733 1.00 0.00 C ATOM 516 CD2 LEU A 37 8.628 -1.677 -6.289 1.00 0.00 C ATOM 0 H LEU A 37 9.474 -3.270 -1.826 1.00 0.00 H new ATOM 0 HA LEU A 37 7.520 -1.358 -2.141 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.409 -1.582 -3.633 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.900 -3.183 -4.132 1.00 0.00 H new ATOM 0 HG LEU A 37 6.871 -2.164 -5.183 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.871 0.267 -5.589 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.760 -0.114 -3.853 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.304 0.436 -4.547 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.079 -1.240 -7.123 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.560 -1.131 -6.142 1.00 0.00 H new ATOM 0 HD23 LEU A 37 8.850 -2.721 -6.508 1.00 0.00 H new ATOM 528 N GLU A 38 6.487 -4.334 -3.165 1.00 0.00 N ATOM 529 CA GLU A 38 5.294 -5.119 -3.461 1.00 0.00 C ATOM 530 C GLU A 38 4.473 -5.358 -2.197 1.00 0.00 C ATOM 531 O GLU A 38 3.367 -4.838 -2.055 1.00 0.00 O ATOM 532 CB GLU A 38 5.681 -6.458 -4.092 1.00 0.00 C ATOM 533 CG GLU A 38 5.779 -6.411 -5.607 1.00 0.00 C ATOM 534 CD GLU A 38 6.787 -7.401 -6.158 1.00 0.00 C ATOM 535 OE1 GLU A 38 8.001 -7.123 -6.069 1.00 0.00 O ATOM 536 OE2 GLU A 38 6.361 -8.454 -6.677 1.00 0.00 O ATOM 0 H GLU A 38 7.362 -4.852 -3.239 1.00 0.00 H new ATOM 0 HA GLU A 38 4.685 -4.555 -4.168 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.640 -6.779 -3.684 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.946 -7.210 -3.807 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.799 -6.619 -6.037 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.057 -5.404 -5.918 1.00 0.00 H new ATOM 543 N ALA A 39 5.024 -6.149 -1.281 1.00 0.00 N ATOM 544 CA ALA A 39 4.344 -6.456 -0.029 1.00 0.00 C ATOM 545 C ALA A 39 3.572 -5.247 0.488 1.00 0.00 C ATOM 546 O ALA A 39 2.447 -5.377 0.970 1.00 0.00 O ATOM 547 CB ALA A 39 5.347 -6.929 1.013 1.00 0.00 C ATOM 0 H ALA A 39 5.939 -6.588 -1.383 1.00 0.00 H new ATOM 0 HA ALA A 39 3.629 -7.256 -0.219 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.826 -7.155 1.943 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.851 -7.826 0.652 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.084 -6.146 1.191 1.00 0.00 H new ATOM 553 N ALA A 40 4.183 -4.072 0.384 1.00 0.00 N ATOM 554 CA ALA A 40 3.552 -2.839 0.840 1.00 0.00 C ATOM 555 C ALA A 40 2.092 -2.777 0.404 1.00 0.00 C ATOM 556 O ALA A 40 1.183 -2.821 1.235 1.00 0.00 O ATOM 557 CB ALA A 40 4.313 -1.631 0.315 1.00 0.00 C ATOM 0 H ALA A 40 5.115 -3.947 -0.012 1.00 0.00 H new ATOM 0 HA ALA A 40 3.580 -2.827 1.930 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.831 -0.718 0.663 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.340 -1.661 0.680 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.315 -1.648 -0.775 1.00 0.00 H new ATOM 563 N LEU A 41 1.873 -2.674 -0.902 1.00 0.00 N ATOM 564 CA LEU A 41 0.522 -2.605 -1.448 1.00 0.00 C ATOM 565 C LEU A 41 -0.358 -3.707 -0.866 1.00 0.00 C ATOM 566 O LEU A 41 -1.413 -3.435 -0.295 1.00 0.00 O ATOM 567 CB LEU A 41 0.561 -2.719 -2.973 1.00 0.00 C ATOM 568 CG LEU A 41 0.909 -1.439 -3.733 1.00 0.00 C ATOM 569 CD1 LEU A 41 1.586 -1.770 -5.054 1.00 0.00 C ATOM 570 CD2 LEU A 41 -0.340 -0.601 -3.968 1.00 0.00 C ATOM 0 H LEU A 41 2.613 -2.636 -1.603 1.00 0.00 H new ATOM 0 HA LEU A 41 0.094 -1.641 -1.173 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.287 -3.486 -3.242 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.413 -3.068 -3.316 1.00 0.00 H new ATOM 0 HG LEU A 41 1.604 -0.858 -3.127 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.826 -0.847 -5.581 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.503 -2.328 -4.863 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.915 -2.373 -5.666 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.073 0.306 -4.510 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.059 -1.175 -4.553 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -0.784 -0.333 -3.009 1.00 0.00 H new ATOM 582 N ASN A 42 0.086 -4.951 -1.014 1.00 0.00 N ATOM 583 CA ASN A 42 -0.661 -6.094 -0.502 1.00 0.00 C ATOM 584 C ASN A 42 -1.369 -5.741 0.802 1.00 0.00 C ATOM 585 O ASN A 42 -2.597 -5.770 0.882 1.00 0.00 O ATOM 586 CB ASN A 42 0.276 -7.284 -0.281 1.00 0.00 C ATOM 587 CG ASN A 42 1.039 -7.660 -1.537 1.00 0.00 C ATOM 588 OD1 ASN A 42 0.671 -8.599 -2.242 1.00 0.00 O ATOM 589 ND2 ASN A 42 2.109 -6.926 -1.821 1.00 0.00 N ATOM 0 H ASN A 42 0.958 -5.193 -1.484 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.414 -6.365 -1.242 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.984 -7.043 0.512 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.304 -8.142 0.059 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.663 -7.132 -2.653 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.377 -6.156 -1.207 1.00 0.00 H new ATOM 596 N VAL A 43 -0.586 -5.408 1.823 1.00 0.00 N ATOM 597 CA VAL A 43 -1.138 -5.047 3.124 1.00 0.00 C ATOM 598 C VAL A 43 -2.209 -3.971 2.987 1.00 0.00 C ATOM 599 O VAL A 43 -3.342 -4.147 3.436 1.00 0.00 O ATOM 600 CB VAL A 43 -0.039 -4.545 4.079 1.00 0.00 C ATOM 601 CG1 VAL A 43 -0.649 -4.063 5.387 1.00 0.00 C ATOM 602 CG2 VAL A 43 0.988 -5.638 4.331 1.00 0.00 C ATOM 0 H VAL A 43 0.432 -5.381 1.775 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.586 -5.949 3.540 1.00 0.00 H new ATOM 0 HB VAL A 43 0.469 -3.703 3.610 1.00 0.00 H new ATOM 0 HG11 VAL A 43 0.142 -3.712 6.050 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -1.343 -3.247 5.186 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.184 -4.885 5.864 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.757 -5.266 5.008 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.497 -6.502 4.779 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.447 -5.931 3.387 1.00 0.00 H new ATOM 612 N LEU A 44 -1.843 -2.856 2.364 1.00 0.00 N ATOM 613 CA LEU A 44 -2.773 -1.750 2.167 1.00 0.00 C ATOM 614 C LEU A 44 -4.079 -2.239 1.550 1.00 0.00 C ATOM 615 O LEU A 44 -5.162 -1.775 1.911 1.00 0.00 O ATOM 616 CB LEU A 44 -2.143 -0.681 1.273 1.00 0.00 C ATOM 617 CG LEU A 44 -0.939 0.060 1.858 1.00 0.00 C ATOM 618 CD1 LEU A 44 0.000 0.511 0.751 1.00 0.00 C ATOM 619 CD2 LEU A 44 -1.397 1.249 2.689 1.00 0.00 C ATOM 0 H LEU A 44 -0.909 -2.694 1.987 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.994 -1.316 3.142 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.836 -1.152 0.339 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.909 0.053 1.023 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.396 -0.625 2.509 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.850 1.036 1.186 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.355 -0.359 0.198 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.531 1.180 0.073 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -0.527 1.764 3.097 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.964 1.936 2.060 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -2.029 0.900 3.506 1.00 0.00 H new ATOM 631 N LEU A 45 -3.971 -3.181 0.619 1.00 0.00 N ATOM 632 CA LEU A 45 -5.144 -3.736 -0.047 1.00 0.00 C ATOM 633 C LEU A 45 -5.948 -4.614 0.907 1.00 0.00 C ATOM 634 O LEU A 45 -7.121 -4.351 1.171 1.00 0.00 O ATOM 635 CB LEU A 45 -4.722 -4.549 -1.273 1.00 0.00 C ATOM 636 CG LEU A 45 -3.849 -3.818 -2.294 1.00 0.00 C ATOM 637 CD1 LEU A 45 -3.227 -4.807 -3.268 1.00 0.00 C ATOM 638 CD2 LEU A 45 -4.663 -2.772 -3.040 1.00 0.00 C ATOM 0 H LEU A 45 -3.083 -3.576 0.309 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.775 -2.907 -0.368 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.183 -5.433 -0.931 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.622 -4.900 -1.779 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.046 -3.310 -1.760 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.609 -4.270 -3.987 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.610 -5.519 -2.720 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -4.016 -5.343 -3.796 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.026 -2.262 -3.762 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.487 -3.257 -3.563 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.060 -2.046 -2.331 1.00 0.00 H new ATOM 650 N THR A 46 -5.307 -5.659 1.423 1.00 0.00 N ATOM 651 CA THR A 46 -5.962 -6.575 2.349 1.00 0.00 C ATOM 652 C THR A 46 -6.852 -5.822 3.331 1.00 0.00 C ATOM 653 O THR A 46 -7.967 -6.251 3.626 1.00 0.00 O ATOM 654 CB THR A 46 -4.933 -7.405 3.139 1.00 0.00 C ATOM 655 OG1 THR A 46 -3.874 -6.559 3.604 1.00 0.00 O ATOM 656 CG2 THR A 46 -4.358 -8.518 2.276 1.00 0.00 C ATOM 0 H THR A 46 -4.336 -5.892 1.215 1.00 0.00 H new ATOM 0 HA THR A 46 -6.576 -7.246 1.748 1.00 0.00 H new ATOM 0 HB THR A 46 -5.440 -7.854 3.993 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.155 -5.622 3.546 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.634 -9.090 2.856 1.00 0.00 H new ATOM 0 HG22 THR A 46 -5.162 -9.177 1.948 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.865 -8.086 1.405 1.00 0.00 H new