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+ -143:sc= -0.84 (180deg=-2.69!) USER MOD Single : A 15 HIS : no HD1:sc= -1.36 K(o=-1.4,f=-0.53) USER MOD Single : A 17 THR OG1 : rot -9:sc= 0.258 USER MOD Single : A 19 MET CE :methyl -163:sc= -1.03 (180deg=-1.86!) 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 170:sc= -0.346 USER MOD Single : A 28 GLN : amide:sc= -0.0583 X(o=-0.058,f=0) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -1.1! C(o=-1.1!,f=-2.4!) USER MOD Single : A 35 ASN : amide:sc= -3.63! K(o=-3.6!,f=-1.1) USER MOD Single : A 36 ASN : amide:sc= -3.94 K(o=-3.9,f=-5.3!) USER MOD Single : A 42 ASN : amide:sc= -8.18! K(o=-8.2!,f=-2.7) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 8 12.002 3.075 5.862 1.00 0.00 N ATOM 67 CA VAL A 8 11.186 3.041 4.654 1.00 0.00 C ATOM 68 C VAL A 8 11.980 3.509 3.440 1.00 0.00 C ATOM 69 O VAL A 8 12.790 4.432 3.534 1.00 0.00 O ATOM 70 CB VAL A 8 9.929 3.919 4.801 1.00 0.00 C ATOM 71 CG1 VAL A 8 10.316 5.374 5.015 1.00 0.00 C ATOM 72 CG2 VAL A 8 9.030 3.771 3.582 1.00 0.00 C ATOM 0 HA VAL A 8 10.882 2.005 4.507 1.00 0.00 H new ATOM 0 HB VAL A 8 9.373 3.584 5.677 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.415 5.979 5.117 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.916 5.461 5.921 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.895 5.726 4.161 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.147 4.398 3.703 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.574 4.079 2.689 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.724 2.730 3.480 1.00 0.00 H new ATOM 82 N ASP A 9 11.743 2.868 2.301 1.00 0.00 N ATOM 83 CA ASP A 9 12.436 3.220 1.067 1.00 0.00 C ATOM 84 C ASP A 9 11.594 4.173 0.225 1.00 0.00 C ATOM 85 O ASP A 9 10.737 3.743 -0.546 1.00 0.00 O ATOM 86 CB ASP A 9 12.760 1.960 0.263 1.00 0.00 C ATOM 87 CG ASP A 9 13.465 2.272 -1.043 1.00 0.00 C ATOM 88 OD1 ASP A 9 14.692 2.503 -1.014 1.00 0.00 O ATOM 89 OD2 ASP A 9 12.790 2.287 -2.093 1.00 0.00 O ATOM 0 H ASP A 9 11.076 2.102 2.206 1.00 0.00 H new ATOM 0 HA ASP A 9 13.366 3.723 1.331 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.388 1.301 0.863 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.837 1.418 0.054 1.00 0.00 H new ATOM 94 N GLU A 10 11.845 5.470 0.379 1.00 0.00 N ATOM 95 CA GLU A 10 11.109 6.484 -0.366 1.00 0.00 C ATOM 96 C GLU A 10 10.757 5.983 -1.764 1.00 0.00 C ATOM 97 O GLU A 10 9.594 5.996 -2.167 1.00 0.00 O ATOM 98 CB GLU A 10 11.929 7.772 -0.465 1.00 0.00 C ATOM 99 CG GLU A 10 11.657 8.754 0.661 1.00 0.00 C ATOM 100 CD GLU A 10 12.506 10.007 0.560 1.00 0.00 C ATOM 101 OE1 GLU A 10 12.484 10.653 -0.508 1.00 0.00 O ATOM 102 OE2 GLU A 10 13.193 10.340 1.549 1.00 0.00 O ATOM 0 H GLU A 10 12.552 5.842 1.013 1.00 0.00 H new ATOM 0 HA GLU A 10 10.183 6.692 0.171 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.989 7.519 -0.467 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.716 8.256 -1.418 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.603 9.032 0.649 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.847 8.267 1.617 1.00 0.00 H new ATOM 109 N LYS A 11 11.771 5.542 -2.501 1.00 0.00 N ATOM 110 CA LYS A 11 11.572 5.036 -3.854 1.00 0.00 C ATOM 111 C LYS A 11 10.393 4.070 -3.905 1.00 0.00 C ATOM 112 O LYS A 11 9.558 4.142 -4.805 1.00 0.00 O ATOM 113 CB LYS A 11 12.840 4.338 -4.351 1.00 0.00 C ATOM 114 CG LYS A 11 13.808 5.269 -5.061 1.00 0.00 C ATOM 115 CD LYS A 11 13.278 5.693 -6.420 1.00 0.00 C ATOM 116 CE LYS A 11 13.403 4.574 -7.442 1.00 0.00 C ATOM 117 NZ LYS A 11 12.914 4.992 -8.785 1.00 0.00 N ATOM 0 H LYS A 11 12.740 5.525 -2.183 1.00 0.00 H new ATOM 0 HA LYS A 11 11.353 5.883 -4.504 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.347 3.878 -3.503 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.559 3.533 -5.030 1.00 0.00 H new ATOM 0 HG2 LYS A 11 13.983 6.152 -4.446 1.00 0.00 H new ATOM 0 HG3 LYS A 11 14.770 4.771 -5.184 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.233 5.988 -6.328 1.00 0.00 H new ATOM 0 HD3 LYS A 11 13.826 6.568 -6.768 1.00 0.00 H new ATOM 0 HE2 LYS A 11 14.445 4.264 -7.515 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.836 3.707 -7.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.016 4.202 -9.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.912 5.264 -8.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.472 5.803 -9.121 1.00 0.00 H new ATOM 131 N ALA A 12 10.332 3.166 -2.932 1.00 0.00 N ATOM 132 CA ALA A 12 9.254 2.188 -2.864 1.00 0.00 C ATOM 133 C ALA A 12 7.949 2.839 -2.416 1.00 0.00 C ATOM 134 O ALA A 12 6.863 2.412 -2.810 1.00 0.00 O ATOM 135 CB ALA A 12 9.630 1.052 -1.925 1.00 0.00 C ATOM 0 H ALA A 12 11.017 3.091 -2.180 1.00 0.00 H new ATOM 0 HA ALA A 12 9.102 1.782 -3.864 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.815 0.329 -1.884 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.532 0.562 -2.290 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.812 1.450 -0.927 1.00 0.00 H new ATOM 141 N LEU A 13 8.063 3.872 -1.590 1.00 0.00 N ATOM 142 CA LEU A 13 6.892 4.582 -1.087 1.00 0.00 C ATOM 143 C LEU A 13 6.160 5.297 -2.219 1.00 0.00 C ATOM 144 O LEU A 13 5.005 4.992 -2.515 1.00 0.00 O ATOM 145 CB LEU A 13 7.305 5.591 -0.014 1.00 0.00 C ATOM 146 CG LEU A 13 6.305 6.712 0.273 1.00 0.00 C ATOM 147 CD1 LEU A 13 5.179 6.209 1.163 1.00 0.00 C ATOM 148 CD2 LEU A 13 7.006 7.900 0.917 1.00 0.00 C ATOM 0 H LEU A 13 8.954 4.237 -1.254 1.00 0.00 H new ATOM 0 HA LEU A 13 6.215 3.850 -0.647 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.490 5.050 0.914 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.251 6.043 -0.313 1.00 0.00 H new ATOM 0 HG LEU A 13 5.874 7.039 -0.673 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.478 7.021 1.356 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.659 5.391 0.664 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.592 5.854 2.107 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.279 8.688 1.114 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.465 7.587 1.855 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.776 8.277 0.244 1.00 0.00 H new ATOM 160 N LYS A 14 6.842 6.247 -2.849 1.00 0.00 N ATOM 161 CA LYS A 14 6.259 7.004 -3.951 1.00 0.00 C ATOM 162 C LYS A 14 5.531 6.079 -4.921 1.00 0.00 C ATOM 163 O LYS A 14 4.347 6.266 -5.203 1.00 0.00 O ATOM 164 CB LYS A 14 7.348 7.783 -4.693 1.00 0.00 C ATOM 165 CG LYS A 14 6.816 8.636 -5.832 1.00 0.00 C ATOM 166 CD LYS A 14 6.137 9.894 -5.316 1.00 0.00 C ATOM 167 CE LYS A 14 7.149 10.986 -5.005 1.00 0.00 C ATOM 168 NZ LYS A 14 7.751 10.816 -3.654 1.00 0.00 N ATOM 0 H LYS A 14 7.799 6.511 -2.616 1.00 0.00 H new ATOM 0 HA LYS A 14 5.537 7.707 -3.535 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.872 8.424 -3.984 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.081 7.080 -5.088 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.636 8.910 -6.496 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.108 8.055 -6.423 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.426 10.256 -6.059 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.567 9.658 -4.418 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.937 10.976 -5.758 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.663 11.960 -5.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.896 11.749 -3.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.112 10.252 -3.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.665 10.328 -3.740 1.00 0.00 H new ATOM 182 N HIS A 15 6.246 5.079 -5.428 1.00 0.00 N ATOM 183 CA HIS A 15 5.667 4.123 -6.365 1.00 0.00 C ATOM 184 C HIS A 15 4.263 3.715 -5.926 1.00 0.00 C ATOM 185 O HIS A 15 3.380 3.504 -6.758 1.00 0.00 O ATOM 186 CB HIS A 15 6.558 2.886 -6.480 1.00 0.00 C ATOM 187 CG HIS A 15 6.120 1.930 -7.547 1.00 0.00 C ATOM 188 ND1 HIS A 15 6.438 2.092 -8.879 1.00 0.00 N ATOM 189 CD2 HIS A 15 5.387 0.795 -7.473 1.00 0.00 C ATOM 190 CE1 HIS A 15 5.917 1.099 -9.578 1.00 0.00 C ATOM 191 NE2 HIS A 15 5.274 0.298 -8.748 1.00 0.00 N ATOM 0 H HIS A 15 7.227 4.910 -5.206 1.00 0.00 H new ATOM 0 HA HIS A 15 5.598 4.604 -7.341 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.581 3.203 -6.685 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.571 2.367 -5.522 1.00 0.00 H new ATOM 0 HD2 HIS A 15 4.968 0.361 -6.577 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.002 0.965 -10.646 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.775 -0.552 -9.011 1.00 0.00 H new ATOM 200 N ILE A 16 4.067 3.605 -4.617 1.00 0.00 N ATOM 201 CA ILE A 16 2.771 3.222 -4.069 1.00 0.00 C ATOM 202 C ILE A 16 1.809 4.405 -4.056 1.00 0.00 C ATOM 203 O ILE A 16 0.656 4.287 -4.473 1.00 0.00 O ATOM 204 CB ILE A 16 2.906 2.668 -2.638 1.00 0.00 C ATOM 205 CG1 ILE A 16 3.854 1.468 -2.620 1.00 0.00 C ATOM 206 CG2 ILE A 16 1.541 2.281 -2.089 1.00 0.00 C ATOM 207 CD1 ILE A 16 4.328 1.093 -1.233 1.00 0.00 C ATOM 0 H ILE A 16 4.788 3.775 -3.916 1.00 0.00 H new ATOM 0 HA ILE A 16 2.373 2.440 -4.716 1.00 0.00 H new ATOM 0 HB ILE A 16 3.324 3.447 -2.000 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.351 0.611 -3.067 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.720 1.690 -3.243 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.653 1.891 -1.077 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.894 3.158 -2.071 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.096 1.516 -2.725 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.996 0.234 -1.297 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.860 1.935 -0.790 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.469 0.839 -0.611 1.00 0.00 H new ATOM 219 N THR A 17 2.290 5.547 -3.575 1.00 0.00 N ATOM 220 CA THR A 17 1.474 6.753 -3.508 1.00 0.00 C ATOM 221 C THR A 17 0.895 7.102 -4.874 1.00 0.00 C ATOM 222 O THR A 17 -0.145 7.753 -4.969 1.00 0.00 O ATOM 223 CB THR A 17 2.286 7.953 -2.985 1.00 0.00 C ATOM 224 OG1 THR A 17 3.381 8.225 -3.867 1.00 0.00 O ATOM 225 CG2 THR A 17 2.812 7.681 -1.584 1.00 0.00 C ATOM 0 H THR A 17 3.241 5.662 -3.226 1.00 0.00 H new ATOM 0 HA THR A 17 0.660 6.545 -2.814 1.00 0.00 H new ATOM 0 HB THR A 17 1.627 8.820 -2.946 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.460 7.501 -4.523 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.382 8.542 -1.236 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.975 7.503 -0.909 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.457 6.802 -1.602 1.00 0.00 H new ATOM 233 N GLU A 18 1.575 6.664 -5.929 1.00 0.00 N ATOM 234 CA GLU A 18 1.127 6.931 -7.291 1.00 0.00 C ATOM 235 C GLU A 18 -0.228 6.280 -7.555 1.00 0.00 C ATOM 236 O GLU A 18 -0.894 6.587 -8.544 1.00 0.00 O ATOM 237 CB GLU A 18 2.157 6.420 -8.300 1.00 0.00 C ATOM 238 CG GLU A 18 3.481 7.163 -8.248 1.00 0.00 C ATOM 239 CD GLU A 18 3.460 8.451 -9.049 1.00 0.00 C ATOM 240 OE1 GLU A 18 3.115 8.398 -10.247 1.00 0.00 O ATOM 241 OE2 GLU A 18 3.789 9.510 -8.476 1.00 0.00 O ATOM 0 H GLU A 18 2.438 6.123 -5.867 1.00 0.00 H new ATOM 0 HA GLU A 18 1.021 8.010 -7.407 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.337 5.361 -8.117 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.742 6.504 -9.304 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.726 7.389 -7.210 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.271 6.516 -8.628 1.00 0.00 H new ATOM 248 N MET A 19 -0.627 5.377 -6.665 1.00 0.00 N ATOM 249 CA MET A 19 -1.902 4.682 -6.802 1.00 0.00 C ATOM 250 C MET A 19 -2.939 5.253 -5.839 1.00 0.00 C ATOM 251 O MET A 19 -3.907 4.582 -5.485 1.00 0.00 O ATOM 252 CB MET A 19 -1.721 3.185 -6.546 1.00 0.00 C ATOM 253 CG MET A 19 -0.995 2.460 -7.667 1.00 0.00 C ATOM 254 SD MET A 19 -0.714 0.717 -7.300 1.00 0.00 S ATOM 255 CE MET A 19 1.076 0.648 -7.337 1.00 0.00 C ATOM 0 H MET A 19 -0.087 5.110 -5.842 1.00 0.00 H new ATOM 0 HA MET A 19 -2.259 4.828 -7.821 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.167 3.048 -5.617 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.700 2.728 -6.403 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.576 2.545 -8.585 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.037 2.948 -7.850 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.398 -0.389 -7.431 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.445 1.221 -8.188 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.476 1.070 -6.415 1.00 0.00 H new ATOM 265 N GLY A 20 -2.728 6.497 -5.419 1.00 0.00 N ATOM 266 CA GLY A 20 -3.652 7.136 -4.501 1.00 0.00 C ATOM 267 C GLY A 20 -3.578 6.553 -3.104 1.00 0.00 C ATOM 268 O GLY A 20 -4.577 6.067 -2.572 1.00 0.00 O ATOM 0 H GLY A 20 -1.934 7.073 -5.698 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.436 8.204 -4.458 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.668 7.031 -4.882 1.00 0.00 H new ATOM 272 N PHE A 21 -2.392 6.597 -2.507 1.00 0.00 N ATOM 273 CA PHE A 21 -2.190 6.066 -1.164 1.00 0.00 C ATOM 274 C PHE A 21 -1.494 7.090 -0.273 1.00 0.00 C ATOM 275 O PHE A 21 -0.369 7.507 -0.549 1.00 0.00 O ATOM 276 CB PHE A 21 -1.366 4.778 -1.220 1.00 0.00 C ATOM 277 CG PHE A 21 -2.188 3.553 -1.502 1.00 0.00 C ATOM 278 CD1 PHE A 21 -3.019 3.020 -0.530 1.00 0.00 C ATOM 279 CD2 PHE A 21 -2.129 2.933 -2.740 1.00 0.00 C ATOM 280 CE1 PHE A 21 -3.776 1.893 -0.786 1.00 0.00 C ATOM 281 CE2 PHE A 21 -2.885 1.806 -3.003 1.00 0.00 C ATOM 282 CZ PHE A 21 -3.708 1.285 -2.024 1.00 0.00 C ATOM 0 H PHE A 21 -1.555 6.995 -2.933 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.168 5.845 -0.737 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.602 4.878 -1.991 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.847 4.647 -0.271 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.076 3.491 0.440 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.485 3.335 -3.508 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.420 1.488 -0.019 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.832 1.334 -3.973 1.00 0.00 H new ATOM 0 HZ PHE A 21 -4.298 0.403 -2.226 1.00 0.00 H new ATOM 292 N SER A 22 -2.172 7.492 0.798 1.00 0.00 N ATOM 293 CA SER A 22 -1.621 8.471 1.728 1.00 0.00 C ATOM 294 C SER A 22 -0.123 8.253 1.923 1.00 0.00 C ATOM 295 O SER A 22 0.330 7.129 2.139 1.00 0.00 O ATOM 296 CB SER A 22 -2.339 8.385 3.076 1.00 0.00 C ATOM 297 OG SER A 22 -2.122 9.555 3.845 1.00 0.00 O ATOM 0 H SER A 22 -3.103 7.155 1.043 1.00 0.00 H new ATOM 0 HA SER A 22 -1.774 9.464 1.305 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.408 8.246 2.914 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.984 7.514 3.626 1.00 0.00 H new ATOM 0 HG SER A 22 -2.593 9.476 4.701 1.00 0.00 H new ATOM 303 N LYS A 23 0.641 9.337 1.843 1.00 0.00 N ATOM 304 CA LYS A 23 2.088 9.267 2.011 1.00 0.00 C ATOM 305 C LYS A 23 2.451 8.594 3.331 1.00 0.00 C ATOM 306 O LYS A 23 3.595 8.191 3.538 1.00 0.00 O ATOM 307 CB LYS A 23 2.696 10.671 1.959 1.00 0.00 C ATOM 308 CG LYS A 23 4.153 10.687 1.529 1.00 0.00 C ATOM 309 CD LYS A 23 4.659 12.105 1.328 1.00 0.00 C ATOM 310 CE LYS A 23 4.100 12.721 0.055 1.00 0.00 C ATOM 311 NZ LYS A 23 4.402 14.177 -0.036 1.00 0.00 N ATOM 0 H LYS A 23 0.282 10.275 1.663 1.00 0.00 H new ATOM 0 HA LYS A 23 2.495 8.670 1.195 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.116 11.284 1.269 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.611 11.131 2.943 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.761 10.186 2.282 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.266 10.125 0.602 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.377 12.718 2.184 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.748 12.101 1.284 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.519 12.208 -0.811 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.021 12.571 0.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.004 14.560 -0.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.981 14.670 0.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.432 14.319 -0.031 1.00 0.00 H new ATOM 325 N GLU A 24 1.468 8.473 4.218 1.00 0.00 N ATOM 326 CA GLU A 24 1.686 7.847 5.517 1.00 0.00 C ATOM 327 C GLU A 24 1.251 6.384 5.496 1.00 0.00 C ATOM 328 O GLU A 24 1.948 5.511 6.010 1.00 0.00 O ATOM 329 CB GLU A 24 0.922 8.602 6.607 1.00 0.00 C ATOM 330 CG GLU A 24 0.741 10.081 6.310 1.00 0.00 C ATOM 331 CD GLU A 24 2.023 10.872 6.485 1.00 0.00 C ATOM 332 OE1 GLU A 24 2.549 10.904 7.617 1.00 0.00 O ATOM 333 OE2 GLU A 24 2.499 11.459 5.492 1.00 0.00 O ATOM 0 H GLU A 24 0.515 8.800 4.061 1.00 0.00 H new ATOM 0 HA GLU A 24 2.753 7.888 5.737 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.058 8.143 6.736 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.452 8.492 7.553 1.00 0.00 H new ATOM 0 HG2 GLU A 24 0.381 10.201 5.288 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.026 10.489 6.968 1.00 0.00 H new ATOM 340 N ALA A 25 0.092 6.127 4.897 1.00 0.00 N ATOM 341 CA ALA A 25 -0.436 4.771 4.808 1.00 0.00 C ATOM 342 C ALA A 25 0.609 3.811 4.249 1.00 0.00 C ATOM 343 O ALA A 25 0.811 2.720 4.783 1.00 0.00 O ATOM 344 CB ALA A 25 -1.690 4.749 3.946 1.00 0.00 C ATOM 0 H ALA A 25 -0.498 6.839 4.467 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.694 4.441 5.814 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.074 3.730 3.888 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.447 5.397 4.388 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.449 5.104 2.944 1.00 0.00 H new ATOM 350 N SER A 26 1.269 4.223 3.172 1.00 0.00 N ATOM 351 CA SER A 26 2.291 3.397 2.539 1.00 0.00 C ATOM 352 C SER A 26 3.579 3.403 3.357 1.00 0.00 C ATOM 353 O SER A 26 4.141 2.350 3.657 1.00 0.00 O ATOM 354 CB SER A 26 2.572 3.895 1.120 1.00 0.00 C ATOM 355 OG SER A 26 1.366 4.117 0.409 1.00 0.00 O ATOM 0 H SER A 26 1.115 5.124 2.719 1.00 0.00 H new ATOM 0 HA SER A 26 1.917 2.374 2.490 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.148 4.819 1.163 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.182 3.164 0.589 1.00 0.00 H new ATOM 0 HG SER A 26 1.562 4.584 -0.430 1.00 0.00 H new ATOM 361 N ARG A 27 4.040 4.598 3.713 1.00 0.00 N ATOM 362 CA ARG A 27 5.262 4.743 4.495 1.00 0.00 C ATOM 363 C ARG A 27 5.284 3.755 5.658 1.00 0.00 C ATOM 364 O ARG A 27 6.179 2.916 5.754 1.00 0.00 O ATOM 365 CB ARG A 27 5.388 6.172 5.024 1.00 0.00 C ATOM 366 CG ARG A 27 6.608 6.391 5.903 1.00 0.00 C ATOM 367 CD ARG A 27 6.655 7.810 6.447 1.00 0.00 C ATOM 368 NE ARG A 27 5.659 8.029 7.492 1.00 0.00 N ATOM 369 CZ ARG A 27 5.609 9.124 8.243 1.00 0.00 C ATOM 370 NH1 ARG A 27 6.495 10.095 8.065 1.00 0.00 N ATOM 371 NH2 ARG A 27 4.672 9.249 9.174 1.00 0.00 N ATOM 0 H ARG A 27 3.586 5.479 3.472 1.00 0.00 H new ATOM 0 HA ARG A 27 6.108 4.529 3.842 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.431 6.860 4.180 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.492 6.420 5.593 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.593 5.683 6.732 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.512 6.190 5.329 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.649 8.013 6.846 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.488 8.516 5.633 1.00 0.00 H new ATOM 0 HE ARG A 27 4.963 7.301 7.654 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.217 10.002 7.350 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.454 10.935 8.643 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.989 8.504 9.314 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.634 10.090 9.750 1.00 0.00 H new ATOM 385 N GLN A 28 4.293 3.862 6.537 1.00 0.00 N ATOM 386 CA GLN A 28 4.200 2.979 7.694 1.00 0.00 C ATOM 387 C GLN A 28 4.283 1.516 7.270 1.00 0.00 C ATOM 388 O GLN A 28 5.166 0.782 7.709 1.00 0.00 O ATOM 389 CB GLN A 28 2.895 3.231 8.450 1.00 0.00 C ATOM 390 CG GLN A 28 2.855 2.584 9.826 1.00 0.00 C ATOM 391 CD GLN A 28 3.409 3.486 10.911 1.00 0.00 C ATOM 392 OE1 GLN A 28 2.657 4.141 11.634 1.00 0.00 O ATOM 393 NE2 GLN A 28 4.731 3.525 11.031 1.00 0.00 N ATOM 0 H GLN A 28 3.544 4.551 6.470 1.00 0.00 H new ATOM 0 HA GLN A 28 5.041 3.195 8.353 1.00 0.00 H new ATOM 0 HB2 GLN A 28 2.749 4.306 8.558 1.00 0.00 H new ATOM 0 HB3 GLN A 28 2.062 2.855 7.856 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.826 2.319 10.069 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.426 1.656 9.804 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.316 2.966 10.410 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.161 4.114 11.744 1.00 0.00 H new ATOM 402 N ALA A 29 3.355 1.101 6.414 1.00 0.00 N ATOM 403 CA ALA A 29 3.324 -0.274 5.929 1.00 0.00 C ATOM 404 C ALA A 29 4.718 -0.748 5.534 1.00 0.00 C ATOM 405 O ALA A 29 5.220 -1.742 6.060 1.00 0.00 O ATOM 406 CB ALA A 29 2.368 -0.397 4.752 1.00 0.00 C ATOM 0 H ALA A 29 2.615 1.697 6.042 1.00 0.00 H new ATOM 0 HA ALA A 29 2.969 -0.911 6.739 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.355 -1.429 4.400 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.365 -0.108 5.066 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.698 0.257 3.945 1.00 0.00 H new ATOM 412 N LEU A 30 5.339 -0.033 4.602 1.00 0.00 N ATOM 413 CA LEU A 30 6.677 -0.381 4.135 1.00 0.00 C ATOM 414 C LEU A 30 7.599 -0.695 5.309 1.00 0.00 C ATOM 415 O LEU A 30 8.282 -1.718 5.318 1.00 0.00 O ATOM 416 CB LEU A 30 7.261 0.762 3.303 1.00 0.00 C ATOM 417 CG LEU A 30 6.905 0.760 1.816 1.00 0.00 C ATOM 418 CD1 LEU A 30 7.089 2.148 1.222 1.00 0.00 C ATOM 419 CD2 LEU A 30 7.749 -0.260 1.066 1.00 0.00 C ATOM 0 H LEU A 30 4.938 0.791 4.155 1.00 0.00 H new ATOM 0 HA LEU A 30 6.598 -1.272 3.512 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.928 1.706 3.735 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.347 0.735 3.396 1.00 0.00 H new ATOM 0 HG LEU A 30 5.857 0.479 1.713 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.831 2.128 0.163 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.440 2.854 1.740 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.128 2.458 1.337 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.482 -0.247 0.009 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.804 -0.011 1.176 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.566 -1.254 1.474 1.00 0.00 H new ATOM 431 N MET A 31 7.612 0.193 6.298 1.00 0.00 N ATOM 432 CA MET A 31 8.448 0.008 7.479 1.00 0.00 C ATOM 433 C MET A 31 8.101 -1.294 8.193 1.00 0.00 C ATOM 434 O MET A 31 8.962 -1.926 8.805 1.00 0.00 O ATOM 435 CB MET A 31 8.282 1.189 8.437 1.00 0.00 C ATOM 436 CG MET A 31 8.475 2.543 7.773 1.00 0.00 C ATOM 437 SD MET A 31 7.630 3.873 8.649 1.00 0.00 S ATOM 438 CE MET A 31 8.814 4.232 9.944 1.00 0.00 C ATOM 0 H MET A 31 7.054 1.047 6.305 1.00 0.00 H new ATOM 0 HA MET A 31 9.487 -0.043 7.153 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.287 1.150 8.880 1.00 0.00 H new ATOM 0 HB3 MET A 31 8.998 1.088 9.252 1.00 0.00 H new ATOM 0 HG2 MET A 31 9.540 2.768 7.719 1.00 0.00 H new ATOM 0 HG3 MET A 31 8.106 2.497 6.748 1.00 0.00 H new ATOM 0 HE1 MET A 31 8.433 5.037 10.572 1.00 0.00 H new ATOM 0 HE2 MET A 31 8.970 3.341 10.552 1.00 0.00 H new ATOM 0 HE3 MET A 31 9.760 4.537 9.497 1.00 0.00 H new ATOM 448 N ASP A 32 6.835 -1.689 8.111 1.00 0.00 N ATOM 449 CA ASP A 32 6.374 -2.917 8.749 1.00 0.00 C ATOM 450 C ASP A 32 6.779 -4.139 7.931 1.00 0.00 C ATOM 451 O ASP A 32 7.239 -5.140 8.479 1.00 0.00 O ATOM 452 CB ASP A 32 4.855 -2.886 8.926 1.00 0.00 C ATOM 453 CG ASP A 32 4.439 -2.277 10.250 1.00 0.00 C ATOM 454 OD1 ASP A 32 5.163 -2.475 11.249 1.00 0.00 O ATOM 455 OD2 ASP A 32 3.389 -1.602 10.289 1.00 0.00 O ATOM 0 H ASP A 32 6.110 -1.177 7.609 1.00 0.00 H new ATOM 0 HA ASP A 32 6.844 -2.987 9.730 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.409 -2.316 8.111 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.463 -3.901 8.857 1.00 0.00 H new ATOM 460 N ASN A 33 6.604 -4.050 6.617 1.00 0.00 N ATOM 461 CA ASN A 33 6.949 -5.149 5.723 1.00 0.00 C ATOM 462 C ASN A 33 8.451 -5.183 5.458 1.00 0.00 C ATOM 463 O ASN A 33 8.979 -6.167 4.940 1.00 0.00 O ATOM 464 CB ASN A 33 6.189 -5.018 4.402 1.00 0.00 C ATOM 465 CG ASN A 33 4.695 -5.215 4.572 1.00 0.00 C ATOM 466 OD1 ASN A 33 4.160 -6.282 4.271 1.00 0.00 O ATOM 467 ND2 ASN A 33 4.015 -4.183 5.057 1.00 0.00 N ATOM 0 H ASN A 33 6.225 -3.228 6.147 1.00 0.00 H new ATOM 0 HA ASN A 33 6.662 -6.082 6.208 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.376 -4.033 3.974 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.571 -5.752 3.692 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.007 -4.256 5.194 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.501 -3.318 5.293 1.00 0.00 H new ATOM 474 N GLY A 34 9.135 -4.101 5.817 1.00 0.00 N ATOM 475 CA GLY A 34 10.570 -4.027 5.610 1.00 0.00 C ATOM 476 C GLY A 34 10.931 -3.453 4.255 1.00 0.00 C ATOM 477 O GLY A 34 11.562 -4.123 3.438 1.00 0.00 O ATOM 0 H GLY A 34 8.721 -3.274 6.248 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.016 -3.412 6.392 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.000 -5.024 5.705 1.00 0.00 H new ATOM 481 N ASN A 35 10.530 -2.209 4.014 1.00 0.00 N ATOM 482 CA ASN A 35 10.814 -1.546 2.747 1.00 0.00 C ATOM 483 C ASN A 35 10.390 -2.419 1.569 1.00 0.00 C ATOM 484 O ASN A 35 10.985 -2.360 0.494 1.00 0.00 O ATOM 485 CB ASN A 35 12.305 -1.218 2.642 1.00 0.00 C ATOM 486 CG ASN A 35 12.845 -0.575 3.904 1.00 0.00 C ATOM 487 OD1 ASN A 35 13.106 -1.253 4.897 1.00 0.00 O ATOM 488 ND2 ASN A 35 13.016 0.742 3.870 1.00 0.00 N ATOM 0 H ASN A 35 10.007 -1.640 4.680 1.00 0.00 H new ATOM 0 HA ASN A 35 10.241 -0.619 2.714 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.862 -2.132 2.436 1.00 0.00 H new ATOM 0 HB3 ASN A 35 12.468 -0.548 1.798 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.377 1.231 4.689 1.00 0.00 H new ATOM 0 HD22 ASN A 35 12.786 1.264 3.025 1.00 0.00 H new ATOM 495 N ASN A 36 9.356 -3.227 1.781 1.00 0.00 N ATOM 496 CA ASN A 36 8.852 -4.112 0.737 1.00 0.00 C ATOM 497 C ASN A 36 7.974 -3.347 -0.248 1.00 0.00 C ATOM 498 O ASN A 36 6.844 -2.974 0.071 1.00 0.00 O ATOM 499 CB ASN A 36 8.058 -5.265 1.357 1.00 0.00 C ATOM 500 CG ASN A 36 8.923 -6.166 2.216 1.00 0.00 C ATOM 501 OD1 ASN A 36 10.072 -5.841 2.516 1.00 0.00 O ATOM 502 ND2 ASN A 36 8.373 -7.307 2.617 1.00 0.00 N ATOM 0 H ASN A 36 8.851 -3.287 2.665 1.00 0.00 H new ATOM 0 HA ASN A 36 9.706 -4.517 0.195 1.00 0.00 H new ATOM 0 HB2 ASN A 36 7.247 -4.860 1.962 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.600 -5.855 0.563 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.907 -7.954 3.197 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.417 -7.536 2.344 1.00 0.00 H new ATOM 509 N LEU A 37 8.500 -3.116 -1.445 1.00 0.00 N ATOM 510 CA LEU A 37 7.765 -2.396 -2.479 1.00 0.00 C ATOM 511 C LEU A 37 6.418 -3.058 -2.751 1.00 0.00 C ATOM 512 O LEU A 37 5.367 -2.439 -2.588 1.00 0.00 O ATOM 513 CB LEU A 37 8.586 -2.334 -3.768 1.00 0.00 C ATOM 514 CG LEU A 37 7.859 -1.798 -5.002 1.00 0.00 C ATOM 515 CD1 LEU A 37 7.420 -0.359 -4.779 1.00 0.00 C ATOM 516 CD2 LEU A 37 8.748 -1.902 -6.232 1.00 0.00 C ATOM 0 H LEU A 37 9.434 -3.417 -1.724 1.00 0.00 H new ATOM 0 HA LEU A 37 7.585 -1.382 -2.122 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.462 -1.711 -3.588 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.949 -3.337 -3.992 1.00 0.00 H new ATOM 0 HG LEU A 37 6.970 -2.406 -5.169 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.904 0.006 -5.667 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.746 -0.313 -3.924 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.294 0.262 -4.586 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.214 -1.516 -7.100 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.656 -1.319 -6.075 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.012 -2.946 -6.403 1.00 0.00 H new ATOM 528 N GLU A 38 6.459 -4.321 -3.164 1.00 0.00 N ATOM 529 CA GLU A 38 5.241 -5.068 -3.457 1.00 0.00 C ATOM 530 C GLU A 38 4.459 -5.357 -2.179 1.00 0.00 C ATOM 531 O GLU A 38 3.368 -4.825 -1.973 1.00 0.00 O ATOM 532 CB GLU A 38 5.579 -6.379 -4.169 1.00 0.00 C ATOM 533 CG GLU A 38 5.773 -6.226 -5.668 1.00 0.00 C ATOM 534 CD GLU A 38 7.213 -5.939 -6.044 1.00 0.00 C ATOM 535 OE1 GLU A 38 7.707 -4.842 -5.712 1.00 0.00 O ATOM 536 OE2 GLU A 38 7.847 -6.814 -6.671 1.00 0.00 O ATOM 0 H GLU A 38 7.321 -4.848 -3.303 1.00 0.00 H new ATOM 0 HA GLU A 38 4.620 -4.457 -4.112 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.488 -6.795 -3.734 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.781 -7.098 -3.986 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.446 -7.138 -6.168 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.139 -5.418 -6.032 1.00 0.00 H new ATOM 543 N ALA A 39 5.025 -6.203 -1.325 1.00 0.00 N ATOM 544 CA ALA A 39 4.382 -6.562 -0.067 1.00 0.00 C ATOM 545 C ALA A 39 3.651 -5.368 0.536 1.00 0.00 C ATOM 546 O ALA A 39 2.566 -5.513 1.099 1.00 0.00 O ATOM 547 CB ALA A 39 5.411 -7.105 0.915 1.00 0.00 C ATOM 0 H ALA A 39 5.927 -6.652 -1.481 1.00 0.00 H new ATOM 0 HA ALA A 39 3.646 -7.339 -0.272 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.917 -7.369 1.850 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.885 -7.991 0.492 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.168 -6.344 1.107 1.00 0.00 H new ATOM 553 N ALA A 40 4.252 -4.189 0.416 1.00 0.00 N ATOM 554 CA ALA A 40 3.656 -2.970 0.948 1.00 0.00 C ATOM 555 C ALA A 40 2.193 -2.848 0.536 1.00 0.00 C ATOM 556 O ALA A 40 1.294 -2.896 1.377 1.00 0.00 O ATOM 557 CB ALA A 40 4.440 -1.752 0.483 1.00 0.00 C ATOM 0 H ALA A 40 5.151 -4.052 -0.045 1.00 0.00 H new ATOM 0 HA ALA A 40 3.697 -3.021 2.036 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.983 -0.849 0.888 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.469 -1.826 0.833 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.430 -1.707 -0.606 1.00 0.00 H new ATOM 563 N LEU A 41 1.960 -2.691 -0.763 1.00 0.00 N ATOM 564 CA LEU A 41 0.605 -2.562 -1.287 1.00 0.00 C ATOM 565 C LEU A 41 -0.297 -3.665 -0.743 1.00 0.00 C ATOM 566 O LEU A 41 -1.355 -3.393 -0.179 1.00 0.00 O ATOM 567 CB LEU A 41 0.622 -2.608 -2.816 1.00 0.00 C ATOM 568 CG LEU A 41 1.022 -1.312 -3.522 1.00 0.00 C ATOM 569 CD1 LEU A 41 1.704 -1.615 -4.847 1.00 0.00 C ATOM 570 CD2 LEU A 41 -0.195 -0.424 -3.737 1.00 0.00 C ATOM 0 H LEU A 41 2.692 -2.650 -1.472 1.00 0.00 H new ATOM 0 HA LEU A 41 0.207 -1.600 -0.963 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.308 -3.395 -3.128 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.371 -2.895 -3.162 1.00 0.00 H new ATOM 0 HG LEU A 41 1.729 -0.778 -2.887 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.982 -0.681 -5.335 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.599 -2.211 -4.668 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.021 -2.171 -5.489 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.109 0.494 -4.241 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -0.926 -0.950 -4.351 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -0.641 -0.178 -2.773 1.00 0.00 H new ATOM 582 N ASN A 42 0.132 -4.911 -0.916 1.00 0.00 N ATOM 583 CA ASN A 42 -0.636 -6.056 -0.441 1.00 0.00 C ATOM 584 C ASN A 42 -1.317 -5.742 0.888 1.00 0.00 C ATOM 585 O ASN A 42 -2.531 -5.887 1.025 1.00 0.00 O ATOM 586 CB ASN A 42 0.273 -7.277 -0.284 1.00 0.00 C ATOM 587 CG ASN A 42 1.008 -7.619 -1.566 1.00 0.00 C ATOM 588 OD1 ASN A 42 0.596 -8.507 -2.313 1.00 0.00 O ATOM 589 ND2 ASN A 42 2.103 -6.914 -1.827 1.00 0.00 N ATOM 0 H ASN A 42 1.007 -5.153 -1.381 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.406 -6.276 -1.180 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.998 -7.088 0.508 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.324 -8.133 0.029 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.639 -7.099 -2.675 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.408 -6.187 -1.180 1.00 0.00 H new ATOM 596 N VAL A 43 -0.526 -5.308 1.864 1.00 0.00 N ATOM 597 CA VAL A 43 -1.051 -4.971 3.181 1.00 0.00 C ATOM 598 C VAL A 43 -2.076 -3.845 3.092 1.00 0.00 C ATOM 599 O VAL A 43 -3.055 -3.821 3.840 1.00 0.00 O ATOM 600 CB VAL A 43 0.075 -4.551 4.144 1.00 0.00 C ATOM 601 CG1 VAL A 43 -0.506 -4.014 5.443 1.00 0.00 C ATOM 602 CG2 VAL A 43 1.010 -5.720 4.412 1.00 0.00 C ATOM 0 H VAL A 43 0.481 -5.182 1.767 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.534 -5.868 3.569 1.00 0.00 H new ATOM 0 HB VAL A 43 0.652 -3.754 3.675 1.00 0.00 H new ATOM 0 HG11 VAL A 43 0.304 -3.722 6.111 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -1.131 -3.147 5.231 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.108 -4.788 5.919 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.800 -5.405 5.094 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.448 -6.540 4.860 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.453 -6.054 3.474 1.00 0.00 H new ATOM 612 N LEU A 44 -1.845 -2.914 2.173 1.00 0.00 N ATOM 613 CA LEU A 44 -2.748 -1.784 1.985 1.00 0.00 C ATOM 614 C LEU A 44 -4.001 -2.210 1.227 1.00 0.00 C ATOM 615 O LEU A 44 -5.051 -1.574 1.335 1.00 0.00 O ATOM 616 CB LEU A 44 -2.038 -0.659 1.230 1.00 0.00 C ATOM 617 CG LEU A 44 -0.811 -0.059 1.918 1.00 0.00 C ATOM 618 CD1 LEU A 44 0.169 0.477 0.886 1.00 0.00 C ATOM 619 CD2 LEU A 44 -1.226 1.040 2.885 1.00 0.00 C ATOM 0 H LEU A 44 -1.040 -2.919 1.546 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.047 -1.421 2.968 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.733 -1.039 0.255 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.756 0.141 1.050 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.315 -0.846 2.486 1.00 0.00 H new ATOM 0 HD11 LEU A 44 1.036 0.900 1.393 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.491 -0.335 0.234 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.316 1.250 0.291 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -0.340 1.455 3.365 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.746 1.827 2.339 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.890 0.625 3.644 1.00 0.00 H new ATOM 631 N LEU A 45 -3.885 -3.289 0.461 1.00 0.00 N ATOM 632 CA LEU A 45 -5.010 -3.801 -0.315 1.00 0.00 C ATOM 633 C LEU A 45 -5.849 -4.766 0.516 1.00 0.00 C ATOM 634 O LEU A 45 -7.028 -4.517 0.775 1.00 0.00 O ATOM 635 CB LEU A 45 -4.506 -4.503 -1.577 1.00 0.00 C ATOM 636 CG LEU A 45 -3.671 -3.649 -2.532 1.00 0.00 C ATOM 637 CD1 LEU A 45 -2.887 -4.532 -3.490 1.00 0.00 C ATOM 638 CD2 LEU A 45 -4.560 -2.682 -3.300 1.00 0.00 C ATOM 0 H LEU A 45 -3.024 -3.826 0.360 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.637 -2.957 -0.602 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.910 -5.364 -1.276 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.367 -4.887 -2.124 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.962 -3.068 -1.943 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.299 -3.907 -4.162 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.221 -5.182 -2.923 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.579 -5.140 -4.073 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.948 -2.083 -3.974 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.294 -3.243 -3.878 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.075 -2.026 -2.598 1.00 0.00 H new ATOM 650 N THR A 46 -5.235 -5.868 0.935 1.00 0.00 N ATOM 651 CA THR A 46 -5.925 -6.870 1.738 1.00 0.00 C ATOM 652 C THR A 46 -6.873 -6.216 2.737 1.00 0.00 C ATOM 653 O THR A 46 -7.920 -6.772 3.068 1.00 0.00 O ATOM 654 CB THR A 46 -4.928 -7.762 2.501 1.00 0.00 C ATOM 655 OG1 THR A 46 -5.629 -8.810 3.181 1.00 0.00 O ATOM 656 CG2 THR A 46 -4.129 -6.945 3.505 1.00 0.00 C ATOM 0 H THR A 46 -4.260 -6.089 0.731 1.00 0.00 H new ATOM 0 HA THR A 46 -6.499 -7.488 1.048 1.00 0.00 H new ATOM 0 HB THR A 46 -4.237 -8.197 1.779 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.988 -9.374 3.662 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.432 -7.597 4.032 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.574 -6.167 2.981 1.00 0.00 H new ATOM 0 HG23 THR A 46 -4.808 -6.485 4.223 1.00 0.00 H new