USER MOD reduce.3.24.130724 H: found=0, std=0, add=428, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 428 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 9 ASN : amide:sc= 0.0805 K(o=-2.1,f=-3.6) USER MOD Set 1.2: A 56 THR OG1 : rot 180:sc= -2.15 USER MOD Set 2.1: A 50 THR OG1 : rot 180:sc= 0.0276 USER MOD Set 2.2: A 52 THR OG1 : rot 116:sc= -0.309 USER MOD Set 3.1: A 17 THR OG1 : rot 177:sc= -0.152 USER MOD Set 3.2: A 34 TYR OH : rot 30:sc= 0.0196 USER MOD Single : A 1 MET CE :methyl -178:sc= 0 (180deg=-0.00552) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 129:sc= 1.06 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -132:sc= -0.0191 (180deg=-0.207) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -141:sc= 0 (180deg=-0.119) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -102:sc= -0.182 USER MOD Single : A 26 THR OG1 : rot -170:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -110:sc= 0 (180deg=-0.052) USER MOD Single : A 32 LYS NZ :NH3+ 178:sc= -0.426 (180deg=-0.446) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN : amide:sc= -1.41 K(o=-1.4,f=-3.6!) USER MOD Single : A 38 ASN : amide:sc= 0.331 K(o=0.33,f=-0.64) USER MOD Single : A 45 THR OG1 : rot 180:sc= -1.09 USER MOD Single : A 46 TYR OH : rot 180:sc= -3.66 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 16.515 -2.137 4.104 1.00 0.00 N ATOM 2 CA MET A 1 15.127 -2.604 3.825 1.00 0.00 C ATOM 3 C MET A 1 14.242 -1.421 3.421 1.00 0.00 C ATOM 4 O MET A 1 14.023 -0.508 4.195 1.00 0.00 O ATOM 5 CB MET A 1 14.640 -3.211 5.141 1.00 0.00 C ATOM 6 CG MET A 1 14.976 -4.703 5.170 1.00 0.00 C ATOM 7 SD MET A 1 14.669 -5.358 6.830 1.00 0.00 S ATOM 8 CE MET A 1 13.913 -6.921 6.321 1.00 0.00 C ATOM 0 H1 MET A 1 17.106 -2.948 4.377 1.00 0.00 H new ATOM 0 H2 MET A 1 16.910 -1.693 3.251 1.00 0.00 H new ATOM 0 H3 MET A 1 16.499 -1.444 4.879 1.00 0.00 H new ATOM 0 HA MET A 1 15.091 -3.323 3.006 1.00 0.00 H new ATOM 0 HB2 MET A 1 15.111 -2.705 5.984 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.564 -3.068 5.244 1.00 0.00 H new ATOM 0 HG2 MET A 1 14.370 -5.238 4.439 1.00 0.00 H new ATOM 0 HG3 MET A 1 16.019 -4.857 4.894 1.00 0.00 H new ATOM 0 HE1 MET A 1 13.607 -7.482 7.204 1.00 0.00 H new ATOM 0 HE2 MET A 1 13.040 -6.718 5.700 1.00 0.00 H new ATOM 0 HE3 MET A 1 14.635 -7.506 5.752 1.00 0.00 H new ATOM 20 N THR A 2 13.732 -1.435 2.216 1.00 0.00 N ATOM 21 CA THR A 2 12.856 -0.314 1.756 1.00 0.00 C ATOM 22 C THR A 2 11.500 -0.386 2.461 1.00 0.00 C ATOM 23 O THR A 2 10.719 -1.291 2.236 1.00 0.00 O ATOM 24 CB THR A 2 12.691 -0.522 0.249 1.00 0.00 C ATOM 25 OG1 THR A 2 13.973 -0.610 -0.357 1.00 0.00 O ATOM 26 CG2 THR A 2 11.924 0.658 -0.346 1.00 0.00 C ATOM 0 H THR A 2 13.884 -2.174 1.530 1.00 0.00 H new ATOM 0 HA THR A 2 13.283 0.663 1.983 1.00 0.00 H new ATOM 0 HB THR A 2 12.138 -1.443 0.065 1.00 0.00 H new ATOM 0 HG1 THR A 2 14.014 -1.410 -0.921 1.00 0.00 H new ATOM 0 HG21 THR A 2 11.806 0.511 -1.420 1.00 0.00 H new ATOM 0 HG22 THR A 2 10.942 0.726 0.121 1.00 0.00 H new ATOM 0 HG23 THR A 2 12.477 1.580 -0.165 1.00 0.00 H new ATOM 34 N THR A 3 11.223 0.560 3.320 1.00 0.00 N ATOM 35 CA THR A 3 9.934 0.561 4.057 1.00 0.00 C ATOM 36 C THR A 3 8.866 1.334 3.277 1.00 0.00 C ATOM 37 O THR A 3 8.783 2.546 3.360 1.00 0.00 O ATOM 38 CB THR A 3 10.240 1.258 5.384 1.00 0.00 C ATOM 39 OG1 THR A 3 11.309 0.584 6.034 1.00 0.00 O ATOM 40 CG2 THR A 3 8.999 1.230 6.278 1.00 0.00 C ATOM 0 H THR A 3 11.844 1.338 3.542 1.00 0.00 H new ATOM 0 HA THR A 3 9.544 -0.447 4.202 1.00 0.00 H new ATOM 0 HB THR A 3 10.523 2.293 5.194 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.508 1.030 6.884 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.220 1.727 7.223 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.179 1.747 5.779 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.712 0.196 6.470 1.00 0.00 H new ATOM 48 N PHE A 4 8.045 0.641 2.528 1.00 0.00 N ATOM 49 CA PHE A 4 6.974 1.331 1.748 1.00 0.00 C ATOM 50 C PHE A 4 5.798 1.670 2.670 1.00 0.00 C ATOM 51 O PHE A 4 5.746 1.227 3.803 1.00 0.00 O ATOM 52 CB PHE A 4 6.545 0.324 0.678 1.00 0.00 C ATOM 53 CG PHE A 4 7.650 0.153 -0.335 1.00 0.00 C ATOM 54 CD1 PHE A 4 7.778 1.059 -1.394 1.00 0.00 C ATOM 55 CD2 PHE A 4 8.544 -0.918 -0.216 1.00 0.00 C ATOM 56 CE1 PHE A 4 8.800 0.894 -2.335 1.00 0.00 C ATOM 57 CE2 PHE A 4 9.566 -1.083 -1.157 1.00 0.00 C ATOM 58 CZ PHE A 4 9.694 -0.177 -2.216 1.00 0.00 C ATOM 0 H PHE A 4 8.071 -0.373 2.423 1.00 0.00 H new ATOM 0 HA PHE A 4 7.318 2.266 1.306 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.312 -0.635 1.141 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.637 0.669 0.184 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.088 1.885 -1.485 1.00 0.00 H new ATOM 0 HD2 PHE A 4 8.445 -1.616 0.602 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.899 1.592 -3.153 1.00 0.00 H new ATOM 0 HE2 PHE A 4 10.256 -1.909 -1.066 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.483 -0.304 -2.942 1.00 0.00 H new ATOM 68 N LYS A 5 4.859 2.452 2.198 1.00 0.00 N ATOM 69 CA LYS A 5 3.687 2.820 3.052 1.00 0.00 C ATOM 70 C LYS A 5 2.398 2.818 2.223 1.00 0.00 C ATOM 71 O LYS A 5 2.296 3.495 1.219 1.00 0.00 O ATOM 72 CB LYS A 5 3.995 4.235 3.560 1.00 0.00 C ATOM 73 CG LYS A 5 4.393 4.182 5.038 1.00 0.00 C ATOM 74 CD LYS A 5 5.481 5.222 5.314 1.00 0.00 C ATOM 75 CE LYS A 5 4.881 6.626 5.224 1.00 0.00 C ATOM 76 NZ LYS A 5 4.367 6.913 6.592 1.00 0.00 N ATOM 0 H LYS A 5 4.853 2.851 1.259 1.00 0.00 H new ATOM 0 HA LYS A 5 3.537 2.114 3.869 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.801 4.674 2.973 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.122 4.875 3.432 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.523 4.375 5.666 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.755 3.186 5.292 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.910 5.061 6.303 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.292 5.115 4.594 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.631 7.357 4.923 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.081 6.667 4.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.940 7.861 6.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.650 6.205 6.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.152 6.874 7.273 1.00 0.00 H new ATOM 90 N LEU A 6 1.410 2.067 2.644 1.00 0.00 N ATOM 91 CA LEU A 6 0.121 2.027 1.890 1.00 0.00 C ATOM 92 C LEU A 6 -0.924 2.894 2.601 1.00 0.00 C ATOM 93 O LEU A 6 -1.273 2.643 3.740 1.00 0.00 O ATOM 94 CB LEU A 6 -0.308 0.550 1.892 1.00 0.00 C ATOM 95 CG LEU A 6 -1.717 0.402 1.291 1.00 0.00 C ATOM 96 CD1 LEU A 6 -1.695 0.800 -0.187 1.00 0.00 C ATOM 97 CD2 LEU A 6 -2.183 -1.050 1.424 1.00 0.00 C ATOM 0 H LEU A 6 1.442 1.480 3.478 1.00 0.00 H new ATOM 0 HA LEU A 6 0.223 2.412 0.875 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.404 -0.043 1.318 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.297 0.163 2.911 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.406 1.054 1.828 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.695 0.693 -0.607 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.371 1.837 -0.280 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.003 0.154 -0.728 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.181 -1.152 0.998 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.492 -1.704 0.892 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.208 -1.329 2.477 1.00 0.00 H new ATOM 109 N ILE A 7 -1.442 3.893 1.930 1.00 0.00 N ATOM 110 CA ILE A 7 -2.484 4.749 2.565 1.00 0.00 C ATOM 111 C ILE A 7 -3.767 3.917 2.719 1.00 0.00 C ATOM 112 O ILE A 7 -3.841 2.804 2.230 1.00 0.00 O ATOM 113 CB ILE A 7 -2.652 5.963 1.615 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.053 7.187 2.436 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.713 5.710 0.533 1.00 0.00 C ATOM 116 CD1 ILE A 7 -2.514 8.451 1.764 1.00 0.00 C ATOM 0 H ILE A 7 -1.189 4.150 0.976 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.224 5.103 3.563 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.699 6.128 1.112 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.138 7.242 2.520 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.658 7.104 3.449 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.795 6.588 -0.108 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.422 4.848 -0.067 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.675 5.515 1.006 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.800 9.325 2.350 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.427 8.395 1.703 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.930 8.535 0.760 1.00 0.00 H new ATOM 128 N ILE A 8 -4.766 4.433 3.387 1.00 0.00 N ATOM 129 CA ILE A 8 -6.021 3.644 3.554 1.00 0.00 C ATOM 130 C ILE A 8 -7.250 4.522 3.298 1.00 0.00 C ATOM 131 O ILE A 8 -7.950 4.902 4.218 1.00 0.00 O ATOM 132 CB ILE A 8 -5.997 3.146 5.005 1.00 0.00 C ATOM 133 CG1 ILE A 8 -4.740 2.298 5.240 1.00 0.00 C ATOM 134 CG2 ILE A 8 -7.239 2.292 5.280 1.00 0.00 C ATOM 135 CD1 ILE A 8 -4.650 1.906 6.717 1.00 0.00 C ATOM 0 H ILE A 8 -4.768 5.357 3.820 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.079 2.818 2.845 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.989 4.005 5.676 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.772 1.404 4.618 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.852 2.858 4.948 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.218 1.940 6.312 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -8.135 2.891 5.119 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.249 1.436 4.605 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.756 1.304 6.880 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.598 2.806 7.330 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.532 1.329 6.995 1.00 0.00 H new ATOM 147 N ASN A 9 -7.533 4.822 2.054 1.00 0.00 N ATOM 148 CA ASN A 9 -8.738 5.644 1.744 1.00 0.00 C ATOM 149 C ASN A 9 -9.885 4.708 1.369 1.00 0.00 C ATOM 150 O ASN A 9 -10.563 4.896 0.377 1.00 0.00 O ATOM 151 CB ASN A 9 -8.344 6.530 0.561 1.00 0.00 C ATOM 152 CG ASN A 9 -7.267 7.525 1.000 1.00 0.00 C ATOM 153 OD1 ASN A 9 -7.147 7.834 2.169 1.00 0.00 O ATOM 154 ND2 ASN A 9 -6.475 8.047 0.103 1.00 0.00 N ATOM 0 H ASN A 9 -6.983 4.534 1.245 1.00 0.00 H new ATOM 0 HA ASN A 9 -9.065 6.252 2.587 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -7.973 5.915 -0.259 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.217 7.065 0.188 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -5.756 8.714 0.384 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -6.575 7.788 -0.878 1.00 0.00 H new ATOM 161 N GLY A 10 -10.088 3.690 2.164 1.00 0.00 N ATOM 162 CA GLY A 10 -11.172 2.709 1.881 1.00 0.00 C ATOM 163 C GLY A 10 -12.274 2.843 2.928 1.00 0.00 C ATOM 164 O GLY A 10 -12.037 3.274 4.041 1.00 0.00 O ATOM 0 H GLY A 10 -9.543 3.497 3.004 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.580 2.881 0.885 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.770 1.696 1.890 1.00 0.00 H new ATOM 168 N LYS A 11 -13.476 2.467 2.579 1.00 0.00 N ATOM 169 CA LYS A 11 -14.604 2.558 3.553 1.00 0.00 C ATOM 170 C LYS A 11 -14.454 1.499 4.654 1.00 0.00 C ATOM 171 O LYS A 11 -15.171 1.520 5.637 1.00 0.00 O ATOM 172 CB LYS A 11 -15.866 2.299 2.729 1.00 0.00 C ATOM 173 CG LYS A 11 -17.105 2.598 3.578 1.00 0.00 C ATOM 174 CD LYS A 11 -18.188 3.224 2.696 1.00 0.00 C ATOM 175 CE LYS A 11 -19.057 4.164 3.535 1.00 0.00 C ATOM 176 NZ LYS A 11 -18.258 5.415 3.669 1.00 0.00 N ATOM 0 H LYS A 11 -13.726 2.100 1.661 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.633 3.527 4.052 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.865 2.925 1.837 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.886 1.263 2.391 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -17.477 1.680 4.033 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -16.847 3.276 4.392 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.729 3.774 1.875 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -18.805 2.443 2.251 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -20.013 4.357 3.048 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -19.278 3.731 4.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -18.247 5.715 4.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -17.284 5.241 3.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -18.685 6.164 3.087 1.00 0.00 H new ATOM 190 N THR A 12 -13.533 0.573 4.502 1.00 0.00 N ATOM 191 CA THR A 12 -13.348 -0.479 5.543 1.00 0.00 C ATOM 192 C THR A 12 -12.304 -0.032 6.569 1.00 0.00 C ATOM 193 O THR A 12 -12.397 -0.359 7.738 1.00 0.00 O ATOM 194 CB THR A 12 -12.859 -1.711 4.782 1.00 0.00 C ATOM 195 OG1 THR A 12 -13.710 -1.947 3.669 1.00 0.00 O ATOM 196 CG2 THR A 12 -12.879 -2.926 5.710 1.00 0.00 C ATOM 0 H THR A 12 -12.905 0.505 3.701 1.00 0.00 H new ATOM 0 HA THR A 12 -14.267 -0.679 6.093 1.00 0.00 H new ATOM 0 HB THR A 12 -11.841 -1.542 4.431 1.00 0.00 H new ATOM 0 HG1 THR A 12 -13.397 -2.736 3.179 1.00 0.00 H new ATOM 0 HG21 THR A 12 -12.530 -3.804 5.167 1.00 0.00 H new ATOM 0 HG22 THR A 12 -12.225 -2.743 6.563 1.00 0.00 H new ATOM 0 HG23 THR A 12 -13.896 -3.098 6.063 1.00 0.00 H new ATOM 204 N LEU A 13 -11.311 0.711 6.143 1.00 0.00 N ATOM 205 CA LEU A 13 -10.261 1.175 7.101 1.00 0.00 C ATOM 206 C LEU A 13 -9.822 2.605 6.770 1.00 0.00 C ATOM 207 O LEU A 13 -10.136 3.132 5.720 1.00 0.00 O ATOM 208 CB LEU A 13 -9.098 0.198 6.919 1.00 0.00 C ATOM 209 CG LEU A 13 -9.381 -1.084 7.705 1.00 0.00 C ATOM 210 CD1 LEU A 13 -8.449 -2.196 7.221 1.00 0.00 C ATOM 211 CD2 LEU A 13 -9.140 -0.831 9.195 1.00 0.00 C ATOM 0 H LEU A 13 -11.183 1.015 5.178 1.00 0.00 H new ATOM 0 HA LEU A 13 -10.624 1.191 8.129 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -8.965 -0.033 5.862 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.170 0.652 7.266 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.417 -1.385 7.549 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.651 -3.109 7.781 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.618 -2.376 6.159 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.413 -1.896 7.377 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.341 -1.743 9.756 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.104 -0.531 9.350 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.803 -0.038 9.541 1.00 0.00 H new ATOM 223 N LYS A 14 -9.099 3.232 7.664 1.00 0.00 N ATOM 224 CA LYS A 14 -8.634 4.630 7.417 1.00 0.00 C ATOM 225 C LYS A 14 -7.271 4.859 8.079 1.00 0.00 C ATOM 226 O LYS A 14 -7.041 4.448 9.201 1.00 0.00 O ATOM 227 CB LYS A 14 -9.698 5.520 8.062 1.00 0.00 C ATOM 228 CG LYS A 14 -10.682 5.999 6.993 1.00 0.00 C ATOM 229 CD LYS A 14 -11.372 7.278 7.471 1.00 0.00 C ATOM 230 CE LYS A 14 -10.419 8.464 7.309 1.00 0.00 C ATOM 231 NZ LYS A 14 -10.549 8.868 5.881 1.00 0.00 N ATOM 0 H LYS A 14 -8.810 2.834 8.557 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.512 4.843 6.355 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.228 4.967 8.837 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.227 6.375 8.546 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.156 6.185 6.057 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.424 5.226 6.794 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.283 7.449 6.897 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.668 7.176 8.515 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.689 9.282 7.977 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.394 8.182 7.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.614 9.131 5.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.931 8.074 5.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.193 9.682 5.808 1.00 0.00 H new ATOM 245 N GLY A 15 -6.367 5.509 7.388 1.00 0.00 N ATOM 246 CA GLY A 15 -5.016 5.767 7.967 1.00 0.00 C ATOM 247 C GLY A 15 -3.943 5.277 6.993 1.00 0.00 C ATOM 248 O GLY A 15 -4.039 5.484 5.798 1.00 0.00 O ATOM 0 H GLY A 15 -6.509 5.872 6.445 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.888 6.832 8.160 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.915 5.255 8.924 1.00 0.00 H new ATOM 252 N GLU A 16 -2.923 4.630 7.497 1.00 0.00 N ATOM 253 CA GLU A 16 -1.837 4.121 6.604 1.00 0.00 C ATOM 254 C GLU A 16 -1.111 2.944 7.265 1.00 0.00 C ATOM 255 O GLU A 16 -1.052 2.842 8.476 1.00 0.00 O ATOM 256 CB GLU A 16 -0.886 5.309 6.408 1.00 0.00 C ATOM 257 CG GLU A 16 -0.356 5.790 7.763 1.00 0.00 C ATOM 258 CD GLU A 16 0.327 7.148 7.589 1.00 0.00 C ATOM 259 OE1 GLU A 16 -0.240 7.992 6.915 1.00 0.00 O ATOM 260 OE2 GLU A 16 1.406 7.320 8.131 1.00 0.00 O ATOM 0 H GLU A 16 -2.795 4.432 8.489 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.225 3.755 5.653 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.054 5.017 5.767 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.407 6.122 5.903 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.175 5.871 8.478 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.350 5.065 8.168 1.00 0.00 H new ATOM 267 N THR A 17 -0.561 2.058 6.474 1.00 0.00 N ATOM 268 CA THR A 17 0.163 0.883 7.046 1.00 0.00 C ATOM 269 C THR A 17 1.605 0.847 6.530 1.00 0.00 C ATOM 270 O THR A 17 1.928 1.457 5.528 1.00 0.00 O ATOM 271 CB THR A 17 -0.614 -0.339 6.552 1.00 0.00 C ATOM 272 OG1 THR A 17 -2.007 -0.115 6.728 1.00 0.00 O ATOM 273 CG2 THR A 17 -0.190 -1.573 7.349 1.00 0.00 C ATOM 0 H THR A 17 -0.582 2.098 5.455 1.00 0.00 H new ATOM 0 HA THR A 17 0.216 0.920 8.134 1.00 0.00 H new ATOM 0 HB THR A 17 -0.402 -0.502 5.495 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.509 -0.877 6.370 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.744 -2.442 6.996 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.878 -1.744 7.214 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.401 -1.413 8.406 1.00 0.00 H new ATOM 281 N THR A 18 2.471 0.138 7.209 1.00 0.00 N ATOM 282 CA THR A 18 3.896 0.058 6.766 1.00 0.00 C ATOM 283 C THR A 18 4.344 -1.404 6.679 1.00 0.00 C ATOM 284 O THR A 18 3.614 -2.308 7.040 1.00 0.00 O ATOM 285 CB THR A 18 4.690 0.796 7.846 1.00 0.00 C ATOM 286 OG1 THR A 18 4.291 0.331 9.128 1.00 0.00 O ATOM 287 CG2 THR A 18 4.429 2.300 7.740 1.00 0.00 C ATOM 0 H THR A 18 2.252 -0.390 8.053 1.00 0.00 H new ATOM 0 HA THR A 18 4.044 0.495 5.779 1.00 0.00 H new ATOM 0 HB THR A 18 5.754 0.606 7.707 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.800 0.802 9.820 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.996 2.823 8.510 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.740 2.655 6.757 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.365 2.495 7.877 1.00 0.00 H new ATOM 295 N THR A 19 5.541 -1.639 6.204 1.00 0.00 N ATOM 296 CA THR A 19 6.050 -3.040 6.090 1.00 0.00 C ATOM 297 C THR A 19 7.557 -3.038 5.818 1.00 0.00 C ATOM 298 O THR A 19 8.198 -2.003 5.839 1.00 0.00 O ATOM 299 CB THR A 19 5.288 -3.655 4.910 1.00 0.00 C ATOM 300 OG1 THR A 19 5.730 -4.991 4.711 1.00 0.00 O ATOM 301 CG2 THR A 19 5.543 -2.839 3.638 1.00 0.00 C ATOM 0 H THR A 19 6.190 -0.918 5.889 1.00 0.00 H new ATOM 0 HA THR A 19 5.895 -3.607 7.008 1.00 0.00 H new ATOM 0 HB THR A 19 4.220 -3.648 5.130 1.00 0.00 H new ATOM 0 HG1 THR A 19 6.347 -5.022 3.950 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.998 -3.283 2.805 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.203 -1.814 3.789 1.00 0.00 H new ATOM 0 HG23 THR A 19 6.610 -2.838 3.414 1.00 0.00 H new ATOM 309 N GLU A 20 8.123 -4.189 5.559 1.00 0.00 N ATOM 310 CA GLU A 20 9.587 -4.264 5.281 1.00 0.00 C ATOM 311 C GLU A 20 9.839 -5.030 3.978 1.00 0.00 C ATOM 312 O GLU A 20 9.785 -6.245 3.943 1.00 0.00 O ATOM 313 CB GLU A 20 10.178 -5.019 6.471 1.00 0.00 C ATOM 314 CG GLU A 20 10.333 -4.064 7.656 1.00 0.00 C ATOM 315 CD GLU A 20 11.176 -4.731 8.744 1.00 0.00 C ATOM 316 OE1 GLU A 20 12.388 -4.730 8.610 1.00 0.00 O ATOM 317 OE2 GLU A 20 10.595 -5.232 9.692 1.00 0.00 O ATOM 0 H GLU A 20 7.632 -5.082 5.528 1.00 0.00 H new ATOM 0 HA GLU A 20 10.036 -3.278 5.161 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.531 -5.852 6.744 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.146 -5.442 6.202 1.00 0.00 H new ATOM 0 HG2 GLU A 20 10.807 -3.138 7.331 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.353 -3.798 8.053 1.00 0.00 H new ATOM 324 N ALA A 21 10.114 -4.325 2.911 1.00 0.00 N ATOM 325 CA ALA A 21 10.373 -5.000 1.604 1.00 0.00 C ATOM 326 C ALA A 21 11.655 -4.452 0.973 1.00 0.00 C ATOM 327 O ALA A 21 12.061 -3.338 1.245 1.00 0.00 O ATOM 328 CB ALA A 21 9.161 -4.660 0.735 1.00 0.00 C ATOM 0 H ALA A 21 10.171 -3.307 2.889 1.00 0.00 H new ATOM 0 HA ALA A 21 10.506 -6.076 1.714 1.00 0.00 H new ATOM 0 HB1 ALA A 21 9.276 -5.121 -0.246 1.00 0.00 H new ATOM 0 HB2 ALA A 21 8.255 -5.038 1.210 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.087 -3.579 0.621 1.00 0.00 H new ATOM 334 N VAL A 22 12.291 -5.227 0.132 1.00 0.00 N ATOM 335 CA VAL A 22 13.549 -4.754 -0.523 1.00 0.00 C ATOM 336 C VAL A 22 13.226 -3.723 -1.614 1.00 0.00 C ATOM 337 O VAL A 22 14.055 -2.906 -1.968 1.00 0.00 O ATOM 338 CB VAL A 22 14.195 -6.014 -1.119 1.00 0.00 C ATOM 339 CG1 VAL A 22 13.245 -6.673 -2.123 1.00 0.00 C ATOM 340 CG2 VAL A 22 15.499 -5.637 -1.827 1.00 0.00 C ATOM 0 H VAL A 22 11.994 -6.167 -0.130 1.00 0.00 H new ATOM 0 HA VAL A 22 14.220 -4.260 0.179 1.00 0.00 H new ATOM 0 HB VAL A 22 14.404 -6.717 -0.312 1.00 0.00 H new ATOM 0 HG11 VAL A 22 13.715 -7.565 -2.538 1.00 0.00 H new ATOM 0 HG12 VAL A 22 12.320 -6.952 -1.619 1.00 0.00 H new ATOM 0 HG13 VAL A 22 13.023 -5.972 -2.928 1.00 0.00 H new ATOM 0 HG21 VAL A 22 15.956 -6.532 -2.249 1.00 0.00 H new ATOM 0 HG22 VAL A 22 15.287 -4.927 -2.626 1.00 0.00 H new ATOM 0 HG23 VAL A 22 16.184 -5.183 -1.111 1.00 0.00 H new ATOM 350 N ASP A 23 12.027 -3.753 -2.147 1.00 0.00 N ATOM 351 CA ASP A 23 11.647 -2.772 -3.213 1.00 0.00 C ATOM 352 C ASP A 23 10.150 -2.873 -3.522 1.00 0.00 C ATOM 353 O ASP A 23 9.451 -3.709 -2.982 1.00 0.00 O ATOM 354 CB ASP A 23 12.481 -3.150 -4.445 1.00 0.00 C ATOM 355 CG ASP A 23 12.248 -4.620 -4.813 1.00 0.00 C ATOM 356 OD1 ASP A 23 11.098 -5.006 -4.936 1.00 0.00 O ATOM 357 OD2 ASP A 23 13.226 -5.333 -4.965 1.00 0.00 O ATOM 0 H ASP A 23 11.295 -4.415 -1.889 1.00 0.00 H new ATOM 0 HA ASP A 23 11.838 -1.745 -2.902 1.00 0.00 H new ATOM 0 HB2 ASP A 23 12.212 -2.510 -5.285 1.00 0.00 H new ATOM 0 HB3 ASP A 23 13.539 -2.982 -4.242 1.00 0.00 H new ATOM 362 N ALA A 24 9.655 -2.017 -4.382 1.00 0.00 N ATOM 363 CA ALA A 24 8.202 -2.040 -4.730 1.00 0.00 C ATOM 364 C ALA A 24 7.788 -3.414 -5.268 1.00 0.00 C ATOM 365 O ALA A 24 6.655 -3.830 -5.117 1.00 0.00 O ATOM 366 CB ALA A 24 8.028 -0.972 -5.812 1.00 0.00 C ATOM 0 H ALA A 24 10.199 -1.299 -4.860 1.00 0.00 H new ATOM 0 HA ALA A 24 7.579 -1.846 -3.857 1.00 0.00 H new ATOM 0 HB1 ALA A 24 6.983 -0.931 -6.118 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.329 -0.002 -5.417 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.649 -1.221 -6.673 1.00 0.00 H new ATOM 372 N ALA A 25 8.696 -4.117 -5.898 1.00 0.00 N ATOM 373 CA ALA A 25 8.356 -5.467 -6.454 1.00 0.00 C ATOM 374 C ALA A 25 7.849 -6.397 -5.343 1.00 0.00 C ATOM 375 O ALA A 25 7.126 -7.341 -5.600 1.00 0.00 O ATOM 376 CB ALA A 25 9.662 -6.003 -7.043 1.00 0.00 C ATOM 0 H ALA A 25 9.658 -3.816 -6.052 1.00 0.00 H new ATOM 0 HA ALA A 25 7.565 -5.408 -7.202 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.490 -6.991 -7.470 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.014 -5.327 -7.823 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.414 -6.073 -6.257 1.00 0.00 H new ATOM 382 N THR A 26 8.222 -6.136 -4.115 1.00 0.00 N ATOM 383 CA THR A 26 7.764 -7.003 -2.987 1.00 0.00 C ATOM 384 C THR A 26 6.783 -6.239 -2.092 1.00 0.00 C ATOM 385 O THR A 26 5.926 -6.825 -1.457 1.00 0.00 O ATOM 386 CB THR A 26 9.037 -7.350 -2.215 1.00 0.00 C ATOM 387 OG1 THR A 26 10.012 -7.857 -3.116 1.00 0.00 O ATOM 388 CG2 THR A 26 8.721 -8.405 -1.154 1.00 0.00 C ATOM 0 H THR A 26 8.825 -5.359 -3.845 1.00 0.00 H new ATOM 0 HA THR A 26 7.242 -7.894 -3.337 1.00 0.00 H new ATOM 0 HB THR A 26 9.423 -6.454 -1.728 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.766 -8.226 -2.609 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.629 -8.652 -0.604 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.974 -8.014 -0.463 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.334 -9.302 -1.637 1.00 0.00 H new ATOM 396 N ALA A 27 6.904 -4.936 -2.038 1.00 0.00 N ATOM 397 CA ALA A 27 5.980 -4.126 -1.182 1.00 0.00 C ATOM 398 C ALA A 27 4.532 -4.311 -1.642 1.00 0.00 C ATOM 399 O ALA A 27 3.660 -4.637 -0.859 1.00 0.00 O ATOM 400 CB ALA A 27 6.419 -2.674 -1.376 1.00 0.00 C ATOM 0 H ALA A 27 7.603 -4.397 -2.550 1.00 0.00 H new ATOM 0 HA ALA A 27 6.024 -4.427 -0.135 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.785 -2.019 -0.778 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.456 -2.562 -1.061 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.328 -2.404 -2.428 1.00 0.00 H new ATOM 406 N GLU A 28 4.273 -4.104 -2.909 1.00 0.00 N ATOM 407 CA GLU A 28 2.880 -4.263 -3.435 1.00 0.00 C ATOM 408 C GLU A 28 2.362 -5.676 -3.156 1.00 0.00 C ATOM 409 O GLU A 28 1.217 -5.859 -2.802 1.00 0.00 O ATOM 410 CB GLU A 28 2.988 -4.017 -4.942 1.00 0.00 C ATOM 411 CG GLU A 28 1.665 -3.449 -5.461 1.00 0.00 C ATOM 412 CD GLU A 28 1.712 -3.359 -6.987 1.00 0.00 C ATOM 413 OE1 GLU A 28 1.672 -4.399 -7.624 1.00 0.00 O ATOM 414 OE2 GLU A 28 1.785 -2.252 -7.494 1.00 0.00 O ATOM 0 H GLU A 28 4.967 -3.831 -3.604 1.00 0.00 H new ATOM 0 HA GLU A 28 2.183 -3.572 -2.960 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.801 -3.322 -5.151 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.224 -4.948 -5.458 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.837 -4.085 -5.149 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.488 -2.462 -5.033 1.00 0.00 H new ATOM 421 N LYS A 29 3.198 -6.675 -3.303 1.00 0.00 N ATOM 422 CA LYS A 29 2.747 -8.080 -3.037 1.00 0.00 C ATOM 423 C LYS A 29 2.205 -8.203 -1.607 1.00 0.00 C ATOM 424 O LYS A 29 1.224 -8.881 -1.361 1.00 0.00 O ATOM 425 CB LYS A 29 3.996 -8.946 -3.211 1.00 0.00 C ATOM 426 CG LYS A 29 4.359 -9.027 -4.695 1.00 0.00 C ATOM 427 CD LYS A 29 5.509 -10.018 -4.886 1.00 0.00 C ATOM 428 CE LYS A 29 5.850 -10.125 -6.375 1.00 0.00 C ATOM 429 NZ LYS A 29 4.861 -11.092 -6.926 1.00 0.00 N ATOM 0 H LYS A 29 4.171 -6.580 -3.595 1.00 0.00 H new ATOM 0 HA LYS A 29 1.945 -8.385 -3.710 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.826 -8.523 -2.645 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.817 -9.945 -2.815 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.492 -9.343 -5.276 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.648 -8.043 -5.064 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.383 -9.689 -4.325 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.229 -10.996 -4.495 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.773 -9.156 -6.869 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.871 -10.477 -6.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.344 -11.978 -7.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.130 -11.286 -6.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 4.416 -10.688 -7.775 1.00 0.00 H new ATOM 443 N VAL A 30 2.838 -7.546 -0.670 1.00 0.00 N ATOM 444 CA VAL A 30 2.371 -7.610 0.747 1.00 0.00 C ATOM 445 C VAL A 30 1.200 -6.644 0.960 1.00 0.00 C ATOM 446 O VAL A 30 0.180 -7.007 1.515 1.00 0.00 O ATOM 447 CB VAL A 30 3.583 -7.181 1.583 1.00 0.00 C ATOM 448 CG1 VAL A 30 3.215 -7.166 3.070 1.00 0.00 C ATOM 449 CG2 VAL A 30 4.733 -8.165 1.357 1.00 0.00 C ATOM 0 H VAL A 30 3.662 -6.965 -0.826 1.00 0.00 H new ATOM 0 HA VAL A 30 2.017 -8.603 1.023 1.00 0.00 H new ATOM 0 HB VAL A 30 3.889 -6.180 1.278 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.082 -6.860 3.656 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.399 -6.463 3.236 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.903 -8.164 3.378 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.595 -7.860 1.951 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.420 -9.165 1.657 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.004 -8.171 0.301 1.00 0.00 H new ATOM 459 N PHE A 31 1.347 -5.417 0.530 1.00 0.00 N ATOM 460 CA PHE A 31 0.249 -4.419 0.714 1.00 0.00 C ATOM 461 C PHE A 31 -0.984 -4.827 -0.095 1.00 0.00 C ATOM 462 O PHE A 31 -2.105 -4.585 0.312 1.00 0.00 O ATOM 463 CB PHE A 31 0.814 -3.090 0.205 1.00 0.00 C ATOM 464 CG PHE A 31 1.555 -2.380 1.319 1.00 0.00 C ATOM 465 CD1 PHE A 31 0.949 -2.198 2.571 1.00 0.00 C ATOM 466 CD2 PHE A 31 2.848 -1.897 1.094 1.00 0.00 C ATOM 467 CE1 PHE A 31 1.638 -1.534 3.593 1.00 0.00 C ATOM 468 CE2 PHE A 31 3.536 -1.234 2.117 1.00 0.00 C ATOM 469 CZ PHE A 31 2.932 -1.053 3.366 1.00 0.00 C ATOM 0 H PHE A 31 2.180 -5.062 0.059 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.066 -4.349 1.755 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.487 -3.269 -0.634 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.005 -2.459 -0.164 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -0.049 -2.570 2.747 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.316 -2.036 0.131 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.171 -1.393 4.556 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.535 -0.862 1.942 1.00 0.00 H new ATOM 0 HZ PHE A 31 3.464 -0.542 4.155 1.00 0.00 H new ATOM 479 N LYS A 32 -0.789 -5.449 -1.232 1.00 0.00 N ATOM 480 CA LYS A 32 -1.960 -5.878 -2.056 1.00 0.00 C ATOM 481 C LYS A 32 -2.766 -6.923 -1.281 1.00 0.00 C ATOM 482 O LYS A 32 -3.976 -6.836 -1.180 1.00 0.00 O ATOM 483 CB LYS A 32 -1.371 -6.484 -3.333 1.00 0.00 C ATOM 484 CG LYS A 32 -2.501 -6.932 -4.262 1.00 0.00 C ATOM 485 CD LYS A 32 -1.968 -7.055 -5.692 1.00 0.00 C ATOM 486 CE LYS A 32 -2.042 -5.692 -6.388 1.00 0.00 C ATOM 487 NZ LYS A 32 -0.759 -5.572 -7.135 1.00 0.00 N ATOM 0 H LYS A 32 0.125 -5.677 -1.623 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.630 -5.051 -2.290 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.742 -5.751 -3.838 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.734 -7.333 -3.084 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.902 -7.889 -3.929 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.320 -6.214 -4.228 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.938 -7.412 -5.677 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.552 -7.790 -6.246 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.897 -5.638 -7.061 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.155 -4.885 -5.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.749 -4.678 -7.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.036 -5.586 -6.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.667 -6.369 -7.797 1.00 0.00 H new ATOM 501 N GLN A 33 -2.097 -7.900 -0.716 1.00 0.00 N ATOM 502 CA GLN A 33 -2.818 -8.946 0.075 1.00 0.00 C ATOM 503 C GLN A 33 -3.527 -8.296 1.261 1.00 0.00 C ATOM 504 O GLN A 33 -4.583 -8.726 1.687 1.00 0.00 O ATOM 505 CB GLN A 33 -1.738 -9.912 0.556 1.00 0.00 C ATOM 506 CG GLN A 33 -1.626 -11.085 -0.424 1.00 0.00 C ATOM 507 CD GLN A 33 -2.422 -12.279 0.109 1.00 0.00 C ATOM 508 OE1 GLN A 33 -1.884 -13.124 0.797 1.00 0.00 O ATOM 509 NE2 GLN A 33 -3.690 -12.384 -0.180 1.00 0.00 N ATOM 0 H GLN A 33 -1.085 -8.018 -0.769 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.577 -9.461 -0.514 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -0.781 -9.395 0.632 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -1.982 -10.279 1.553 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -2.004 -10.791 -1.403 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -0.580 -11.362 -0.556 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -4.142 -11.675 -0.757 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -4.229 -13.175 0.172 1.00 0.00 H new ATOM 518 N TYR A 34 -2.951 -7.250 1.777 1.00 0.00 N ATOM 519 CA TYR A 34 -3.571 -6.525 2.927 1.00 0.00 C ATOM 520 C TYR A 34 -4.863 -5.846 2.447 1.00 0.00 C ATOM 521 O TYR A 34 -5.878 -5.878 3.116 1.00 0.00 O ATOM 522 CB TYR A 34 -2.496 -5.505 3.364 1.00 0.00 C ATOM 523 CG TYR A 34 -3.098 -4.383 4.183 1.00 0.00 C ATOM 524 CD1 TYR A 34 -3.257 -4.530 5.563 1.00 0.00 C ATOM 525 CD2 TYR A 34 -3.493 -3.198 3.552 1.00 0.00 C ATOM 526 CE1 TYR A 34 -3.813 -3.488 6.317 1.00 0.00 C ATOM 527 CE2 TYR A 34 -4.048 -2.157 4.302 1.00 0.00 C ATOM 528 CZ TYR A 34 -4.208 -2.301 5.686 1.00 0.00 C ATOM 529 OH TYR A 34 -4.755 -1.274 6.428 1.00 0.00 O ATOM 0 H TYR A 34 -2.067 -6.859 1.450 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.852 -7.168 3.761 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.728 -6.012 3.948 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -2.006 -5.091 2.483 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -2.952 -5.445 6.048 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.369 -3.088 2.485 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -3.937 -3.600 7.384 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -4.353 -1.243 3.815 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.386 -1.294 7.336 1.00 0.00 H new ATOM 539 N ALA A 35 -4.824 -5.239 1.288 1.00 0.00 N ATOM 540 CA ALA A 35 -6.042 -4.561 0.751 1.00 0.00 C ATOM 541 C ALA A 35 -6.999 -5.596 0.159 1.00 0.00 C ATOM 542 O ALA A 35 -8.201 -5.491 0.300 1.00 0.00 O ATOM 543 CB ALA A 35 -5.530 -3.623 -0.341 1.00 0.00 C ATOM 0 H ALA A 35 -4.000 -5.184 0.690 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.589 -4.022 1.525 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.370 -3.088 -0.784 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.832 -2.907 0.092 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -5.023 -4.204 -1.111 1.00 0.00 H new ATOM 549 N ASN A 36 -6.473 -6.595 -0.506 1.00 0.00 N ATOM 550 CA ASN A 36 -7.345 -7.644 -1.114 1.00 0.00 C ATOM 551 C ASN A 36 -8.202 -8.314 -0.034 1.00 0.00 C ATOM 552 O ASN A 36 -9.410 -8.401 -0.154 1.00 0.00 O ATOM 553 CB ASN A 36 -6.385 -8.659 -1.740 1.00 0.00 C ATOM 554 CG ASN A 36 -6.188 -8.328 -3.221 1.00 0.00 C ATOM 555 OD1 ASN A 36 -5.098 -7.994 -3.640 1.00 0.00 O ATOM 556 ND2 ASN A 36 -7.203 -8.406 -4.036 1.00 0.00 N ATOM 0 H ASN A 36 -5.473 -6.728 -0.654 1.00 0.00 H new ATOM 0 HA ASN A 36 -8.030 -7.226 -1.852 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.427 -8.638 -1.221 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -6.784 -9.668 -1.632 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.081 -8.187 -5.025 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -8.119 -8.686 -3.685 1.00 0.00 H new ATOM 563 N ASP A 37 -7.581 -8.783 1.018 1.00 0.00 N ATOM 564 CA ASP A 37 -8.350 -9.447 2.116 1.00 0.00 C ATOM 565 C ASP A 37 -9.340 -8.458 2.738 1.00 0.00 C ATOM 566 O ASP A 37 -10.499 -8.771 2.938 1.00 0.00 O ATOM 567 CB ASP A 37 -7.299 -9.871 3.146 1.00 0.00 C ATOM 568 CG ASP A 37 -7.935 -10.821 4.162 1.00 0.00 C ATOM 569 OD1 ASP A 37 -8.515 -11.807 3.739 1.00 0.00 O ATOM 570 OD2 ASP A 37 -7.829 -10.547 5.346 1.00 0.00 O ATOM 0 H ASP A 37 -6.573 -8.735 1.165 1.00 0.00 H new ATOM 0 HA ASP A 37 -8.929 -10.297 1.755 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.463 -10.361 2.647 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.897 -8.994 3.654 1.00 0.00 H new ATOM 575 N ASN A 38 -8.889 -7.268 3.045 1.00 0.00 N ATOM 576 CA ASN A 38 -9.800 -6.250 3.655 1.00 0.00 C ATOM 577 C ASN A 38 -10.891 -5.857 2.656 1.00 0.00 C ATOM 578 O ASN A 38 -12.058 -5.789 2.993 1.00 0.00 O ATOM 579 CB ASN A 38 -8.907 -5.049 3.975 1.00 0.00 C ATOM 580 CG ASN A 38 -8.205 -5.275 5.315 1.00 0.00 C ATOM 581 OD1 ASN A 38 -8.837 -5.619 6.294 1.00 0.00 O ATOM 582 ND2 ASN A 38 -6.916 -5.095 5.401 1.00 0.00 N ATOM 0 H ASN A 38 -7.929 -6.956 2.900 1.00 0.00 H new ATOM 0 HA ASN A 38 -10.302 -6.628 4.546 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -8.169 -4.911 3.185 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -9.505 -4.139 4.015 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -6.439 -5.243 6.290 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -6.385 -4.806 4.579 1.00 0.00 H new ATOM 589 N GLY A 39 -10.515 -5.602 1.429 1.00 0.00 N ATOM 590 CA GLY A 39 -11.520 -5.216 0.396 1.00 0.00 C ATOM 591 C GLY A 39 -11.211 -3.811 -0.128 1.00 0.00 C ATOM 592 O GLY A 39 -12.107 -3.038 -0.407 1.00 0.00 O ATOM 0 H GLY A 39 -9.551 -5.645 1.098 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.504 -5.932 -0.426 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.523 -5.243 0.823 1.00 0.00 H new ATOM 596 N ILE A 40 -9.950 -3.475 -0.265 1.00 0.00 N ATOM 597 CA ILE A 40 -9.586 -2.117 -0.774 1.00 0.00 C ATOM 598 C ILE A 40 -9.127 -2.202 -2.233 1.00 0.00 C ATOM 599 O ILE A 40 -7.969 -1.989 -2.542 1.00 0.00 O ATOM 600 CB ILE A 40 -8.448 -1.631 0.134 1.00 0.00 C ATOM 601 CG1 ILE A 40 -8.960 -1.547 1.577 1.00 0.00 C ATOM 602 CG2 ILE A 40 -7.977 -0.241 -0.323 1.00 0.00 C ATOM 603 CD1 ILE A 40 -7.816 -1.156 2.518 1.00 0.00 C ATOM 0 H ILE A 40 -9.160 -4.082 -0.047 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.432 -1.430 -0.752 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.613 -2.329 0.077 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -9.764 -0.814 1.644 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -9.378 -2.507 1.879 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -7.169 0.100 0.324 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.619 -0.298 -1.351 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -8.808 0.462 -0.267 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -8.189 -1.099 3.540 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -7.026 -1.905 2.461 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.417 -0.185 2.223 1.00 0.00 H new ATOM 615 N ASP A 41 -10.032 -2.496 -3.131 1.00 0.00 N ATOM 616 CA ASP A 41 -9.663 -2.579 -4.576 1.00 0.00 C ATOM 617 C ASP A 41 -9.891 -1.217 -5.236 1.00 0.00 C ATOM 618 O ASP A 41 -10.520 -1.113 -6.273 1.00 0.00 O ATOM 619 CB ASP A 41 -10.602 -3.629 -5.170 1.00 0.00 C ATOM 620 CG ASP A 41 -9.982 -4.204 -6.445 1.00 0.00 C ATOM 621 OD1 ASP A 41 -8.982 -4.895 -6.334 1.00 0.00 O ATOM 622 OD2 ASP A 41 -10.517 -3.944 -7.510 1.00 0.00 O ATOM 0 H ASP A 41 -11.013 -2.683 -2.925 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.617 -2.847 -4.729 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -10.778 -4.426 -4.447 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -11.570 -3.182 -5.393 1.00 0.00 H new ATOM 627 N GLY A 42 -9.388 -0.173 -4.629 1.00 0.00 N ATOM 628 CA GLY A 42 -9.571 1.195 -5.191 1.00 0.00 C ATOM 629 C GLY A 42 -8.620 1.408 -6.365 1.00 0.00 C ATOM 630 O GLY A 42 -8.437 0.539 -7.198 1.00 0.00 O ATOM 0 H GLY A 42 -8.854 -0.212 -3.761 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.602 1.328 -5.519 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.383 1.942 -4.420 1.00 0.00 H new ATOM 634 N GLU A 43 -8.007 2.559 -6.423 1.00 0.00 N ATOM 635 CA GLU A 43 -7.052 2.854 -7.517 1.00 0.00 C ATOM 636 C GLU A 43 -5.656 3.027 -6.928 1.00 0.00 C ATOM 637 O GLU A 43 -5.394 3.953 -6.182 1.00 0.00 O ATOM 638 CB GLU A 43 -7.554 4.144 -8.184 1.00 0.00 C ATOM 639 CG GLU A 43 -7.553 5.311 -7.181 1.00 0.00 C ATOM 640 CD GLU A 43 -6.443 6.302 -7.540 1.00 0.00 C ATOM 641 OE1 GLU A 43 -6.422 6.752 -8.674 1.00 0.00 O ATOM 642 OE2 GLU A 43 -5.633 6.594 -6.676 1.00 0.00 O ATOM 0 H GLU A 43 -8.132 3.314 -5.748 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.993 2.051 -8.252 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.920 4.389 -9.036 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.562 3.991 -8.571 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.520 5.814 -7.193 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.403 4.933 -6.170 1.00 0.00 H new ATOM 649 N TRP A 44 -4.774 2.117 -7.227 1.00 0.00 N ATOM 650 CA TRP A 44 -3.409 2.188 -6.657 1.00 0.00 C ATOM 651 C TRP A 44 -2.512 3.158 -7.415 1.00 0.00 C ATOM 652 O TRP A 44 -2.554 3.270 -8.624 1.00 0.00 O ATOM 653 CB TRP A 44 -2.866 0.768 -6.741 1.00 0.00 C ATOM 654 CG TRP A 44 -3.440 -0.011 -5.610 1.00 0.00 C ATOM 655 CD1 TRP A 44 -4.736 -0.383 -5.506 1.00 0.00 C ATOM 656 CD2 TRP A 44 -2.774 -0.495 -4.412 1.00 0.00 C ATOM 657 NE1 TRP A 44 -4.907 -1.069 -4.318 1.00 0.00 N ATOM 658 CE2 TRP A 44 -3.726 -1.163 -3.609 1.00 0.00 C ATOM 659 CE3 TRP A 44 -1.448 -0.421 -3.949 1.00 0.00 C ATOM 660 CZ2 TRP A 44 -3.376 -1.734 -2.388 1.00 0.00 C ATOM 661 CZ3 TRP A 44 -1.092 -0.998 -2.720 1.00 0.00 C ATOM 662 CH2 TRP A 44 -2.055 -1.652 -1.940 1.00 0.00 C ATOM 0 H TRP A 44 -4.944 1.324 -7.846 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.435 2.563 -5.634 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -3.136 0.312 -7.694 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.777 0.772 -6.687 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -5.510 -0.178 -6.231 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.796 -1.458 -4.004 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.699 0.083 -4.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.122 -2.238 -1.791 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.071 -0.938 -2.374 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -1.777 -2.092 -0.994 1.00 0.00 H new ATOM 673 N THR A 45 -1.680 3.838 -6.682 1.00 0.00 N ATOM 674 CA THR A 45 -0.724 4.800 -7.285 1.00 0.00 C ATOM 675 C THR A 45 0.505 4.863 -6.385 1.00 0.00 C ATOM 676 O THR A 45 0.392 4.977 -5.178 1.00 0.00 O ATOM 677 CB THR A 45 -1.442 6.148 -7.321 1.00 0.00 C ATOM 678 OG1 THR A 45 -2.208 6.314 -6.135 1.00 0.00 O ATOM 679 CG2 THR A 45 -2.365 6.206 -8.540 1.00 0.00 C ATOM 0 H THR A 45 -1.622 3.765 -5.666 1.00 0.00 H new ATOM 0 HA THR A 45 -0.406 4.516 -8.288 1.00 0.00 H new ATOM 0 HB THR A 45 -0.704 6.947 -7.388 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.666 7.180 -6.160 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.876 7.168 -8.564 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.775 6.086 -9.449 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.102 5.405 -8.477 1.00 0.00 H new ATOM 687 N TYR A 46 1.669 4.762 -6.955 1.00 0.00 N ATOM 688 CA TYR A 46 2.910 4.784 -6.131 1.00 0.00 C ATOM 689 C TYR A 46 3.614 6.142 -6.276 1.00 0.00 C ATOM 690 O TYR A 46 3.859 6.611 -7.371 1.00 0.00 O ATOM 691 CB TYR A 46 3.750 3.626 -6.705 1.00 0.00 C ATOM 692 CG TYR A 46 5.190 3.688 -6.234 1.00 0.00 C ATOM 693 CD1 TYR A 46 5.575 3.054 -5.045 1.00 0.00 C ATOM 694 CD2 TYR A 46 6.143 4.366 -7.004 1.00 0.00 C ATOM 695 CE1 TYR A 46 6.910 3.097 -4.630 1.00 0.00 C ATOM 696 CE2 TYR A 46 7.477 4.413 -6.586 1.00 0.00 C ATOM 697 CZ TYR A 46 7.862 3.778 -5.401 1.00 0.00 C ATOM 698 OH TYR A 46 9.180 3.818 -4.997 1.00 0.00 O ATOM 0 H TYR A 46 1.818 4.665 -7.959 1.00 0.00 H new ATOM 0 HA TYR A 46 2.732 4.661 -5.063 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.310 2.675 -6.406 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.722 3.661 -7.794 1.00 0.00 H new ATOM 0 HD1 TYR A 46 4.841 2.532 -4.449 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.848 4.853 -7.922 1.00 0.00 H new ATOM 0 HE1 TYR A 46 7.207 2.605 -3.715 1.00 0.00 H new ATOM 0 HE2 TYR A 46 8.210 4.940 -7.179 1.00 0.00 H new ATOM 0 HH TYR A 46 9.706 4.330 -5.646 1.00 0.00 H new ATOM 708 N ASP A 47 3.939 6.766 -5.173 1.00 0.00 N ATOM 709 CA ASP A 47 4.629 8.088 -5.228 1.00 0.00 C ATOM 710 C ASP A 47 6.121 7.911 -4.936 1.00 0.00 C ATOM 711 O ASP A 47 6.511 7.589 -3.829 1.00 0.00 O ATOM 712 CB ASP A 47 3.962 8.929 -4.138 1.00 0.00 C ATOM 713 CG ASP A 47 2.543 9.297 -4.574 1.00 0.00 C ATOM 714 OD1 ASP A 47 1.891 8.455 -5.170 1.00 0.00 O ATOM 715 OD2 ASP A 47 2.132 10.414 -4.305 1.00 0.00 O ATOM 0 H ASP A 47 3.755 6.415 -4.233 1.00 0.00 H new ATOM 0 HA ASP A 47 4.549 8.559 -6.208 1.00 0.00 H new ATOM 0 HB2 ASP A 47 3.933 8.373 -3.201 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.543 9.833 -3.954 1.00 0.00 H new ATOM 720 N ASP A 48 6.952 8.114 -5.926 1.00 0.00 N ATOM 721 CA ASP A 48 8.425 7.957 -5.723 1.00 0.00 C ATOM 722 C ASP A 48 8.956 9.035 -4.770 1.00 0.00 C ATOM 723 O ASP A 48 9.982 8.862 -4.140 1.00 0.00 O ATOM 724 CB ASP A 48 9.042 8.112 -7.119 1.00 0.00 C ATOM 725 CG ASP A 48 8.690 9.486 -7.699 1.00 0.00 C ATOM 726 OD1 ASP A 48 7.568 9.647 -8.150 1.00 0.00 O ATOM 727 OD2 ASP A 48 9.549 10.352 -7.682 1.00 0.00 O ATOM 0 H ASP A 48 6.673 8.383 -6.870 1.00 0.00 H new ATOM 0 HA ASP A 48 8.675 6.996 -5.274 1.00 0.00 H new ATOM 0 HB2 ASP A 48 10.125 7.999 -7.061 1.00 0.00 H new ATOM 0 HB3 ASP A 48 8.674 7.325 -7.777 1.00 0.00 H new ATOM 732 N ALA A 49 8.268 10.147 -4.664 1.00 0.00 N ATOM 733 CA ALA A 49 8.731 11.244 -3.757 1.00 0.00 C ATOM 734 C ALA A 49 8.963 10.716 -2.336 1.00 0.00 C ATOM 735 O ALA A 49 9.900 11.108 -1.666 1.00 0.00 O ATOM 736 CB ALA A 49 7.602 12.277 -3.763 1.00 0.00 C ATOM 0 H ALA A 49 7.403 10.342 -5.168 1.00 0.00 H new ATOM 0 HA ALA A 49 9.677 11.669 -4.092 1.00 0.00 H new ATOM 0 HB1 ALA A 49 7.871 13.113 -3.118 1.00 0.00 H new ATOM 0 HB2 ALA A 49 7.445 12.639 -4.779 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.685 11.816 -3.396 1.00 0.00 H new ATOM 742 N THR A 50 8.115 9.831 -1.876 1.00 0.00 N ATOM 743 CA THR A 50 8.281 9.272 -0.499 1.00 0.00 C ATOM 744 C THR A 50 7.893 7.786 -0.460 1.00 0.00 C ATOM 745 O THR A 50 7.703 7.221 0.600 1.00 0.00 O ATOM 746 CB THR A 50 7.330 10.092 0.376 1.00 0.00 C ATOM 747 OG1 THR A 50 6.003 9.956 -0.114 1.00 0.00 O ATOM 748 CG2 THR A 50 7.738 11.566 0.344 1.00 0.00 C ATOM 0 H THR A 50 7.314 9.471 -2.395 1.00 0.00 H new ATOM 0 HA THR A 50 9.315 9.333 -0.159 1.00 0.00 H new ATOM 0 HB THR A 50 7.380 9.728 1.402 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.392 10.479 0.446 1.00 0.00 H new ATOM 0 HG21 THR A 50 7.058 12.145 0.968 1.00 0.00 H new ATOM 0 HG22 THR A 50 8.755 11.670 0.722 1.00 0.00 H new ATOM 0 HG23 THR A 50 7.692 11.934 -0.681 1.00 0.00 H new ATOM 756 N LYS A 51 7.772 7.144 -1.604 1.00 0.00 N ATOM 757 CA LYS A 51 7.395 5.690 -1.633 1.00 0.00 C ATOM 758 C LYS A 51 6.143 5.437 -0.783 1.00 0.00 C ATOM 759 O LYS A 51 6.238 5.112 0.387 1.00 0.00 O ATOM 760 CB LYS A 51 8.604 4.947 -1.044 1.00 0.00 C ATOM 761 CG LYS A 51 9.273 4.105 -2.132 1.00 0.00 C ATOM 762 CD LYS A 51 10.371 4.931 -2.807 1.00 0.00 C ATOM 763 CE LYS A 51 11.498 4.005 -3.272 1.00 0.00 C ATOM 764 NZ LYS A 51 12.468 4.900 -3.963 1.00 0.00 N ATOM 0 H LYS A 51 7.919 7.567 -2.521 1.00 0.00 H new ATOM 0 HA LYS A 51 7.161 5.353 -2.643 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.317 5.662 -0.634 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.284 4.308 -0.221 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.698 3.200 -1.698 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.535 3.789 -2.869 1.00 0.00 H new ATOM 0 HD2 LYS A 51 9.960 5.475 -3.657 1.00 0.00 H new ATOM 0 HD3 LYS A 51 10.761 5.674 -2.111 1.00 0.00 H new ATOM 0 HE2 LYS A 51 11.963 3.494 -2.429 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.123 3.234 -3.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 13.271 4.339 -4.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 11.999 5.367 -4.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 12.812 5.620 -3.296 1.00 0.00 H new ATOM 778 N THR A 52 4.977 5.585 -1.359 1.00 0.00 N ATOM 779 CA THR A 52 3.727 5.353 -0.575 1.00 0.00 C ATOM 780 C THR A 52 2.598 4.842 -1.475 1.00 0.00 C ATOM 781 O THR A 52 2.004 5.595 -2.224 1.00 0.00 O ATOM 782 CB THR A 52 3.366 6.724 0.003 1.00 0.00 C ATOM 783 OG1 THR A 52 4.460 7.219 0.763 1.00 0.00 O ATOM 784 CG2 THR A 52 2.134 6.597 0.903 1.00 0.00 C ATOM 0 H THR A 52 4.837 5.855 -2.333 1.00 0.00 H new ATOM 0 HA THR A 52 3.870 4.598 0.198 1.00 0.00 H new ATOM 0 HB THR A 52 3.146 7.413 -0.812 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.807 8.034 0.344 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.880 7.575 1.312 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.295 6.219 0.319 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.349 5.907 1.719 1.00 0.00 H new ATOM 792 N PHE A 53 2.279 3.572 -1.387 1.00 0.00 N ATOM 793 CA PHE A 53 1.163 3.017 -2.218 1.00 0.00 C ATOM 794 C PHE A 53 -0.140 3.719 -1.825 1.00 0.00 C ATOM 795 O PHE A 53 -0.504 3.745 -0.665 1.00 0.00 O ATOM 796 CB PHE A 53 1.095 1.528 -1.869 1.00 0.00 C ATOM 797 CG PHE A 53 2.289 0.810 -2.451 1.00 0.00 C ATOM 798 CD1 PHE A 53 2.224 0.284 -3.747 1.00 0.00 C ATOM 799 CD2 PHE A 53 3.458 0.664 -1.694 1.00 0.00 C ATOM 800 CE1 PHE A 53 3.328 -0.388 -4.285 1.00 0.00 C ATOM 801 CE2 PHE A 53 4.562 -0.008 -2.232 1.00 0.00 C ATOM 802 CZ PHE A 53 4.497 -0.535 -3.529 1.00 0.00 C ATOM 0 H PHE A 53 2.742 2.898 -0.777 1.00 0.00 H new ATOM 0 HA PHE A 53 1.318 3.165 -3.287 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.074 1.400 -0.787 1.00 0.00 H new ATOM 0 HB3 PHE A 53 0.174 1.096 -2.259 1.00 0.00 H new ATOM 0 HD1 PHE A 53 1.323 0.397 -4.331 1.00 0.00 H new ATOM 0 HD2 PHE A 53 3.508 1.070 -0.694 1.00 0.00 H new ATOM 0 HE1 PHE A 53 3.278 -0.794 -5.285 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.463 -0.120 -1.648 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.348 -1.054 -3.945 1.00 0.00 H new ATOM 812 N THR A 54 -0.823 4.324 -2.763 1.00 0.00 N ATOM 813 CA THR A 54 -2.079 5.058 -2.400 1.00 0.00 C ATOM 814 C THR A 54 -3.332 4.467 -3.071 1.00 0.00 C ATOM 815 O THR A 54 -3.587 4.707 -4.236 1.00 0.00 O ATOM 816 CB THR A 54 -1.832 6.488 -2.891 1.00 0.00 C ATOM 817 OG1 THR A 54 -0.644 6.988 -2.293 1.00 0.00 O ATOM 818 CG2 THR A 54 -3.010 7.389 -2.512 1.00 0.00 C ATOM 0 H THR A 54 -0.573 4.344 -3.752 1.00 0.00 H new ATOM 0 HA THR A 54 -2.277 4.994 -1.330 1.00 0.00 H new ATOM 0 HB THR A 54 -1.728 6.480 -3.976 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.480 7.902 -2.605 1.00 0.00 H new ATOM 0 HG21 THR A 54 -2.822 8.402 -2.867 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.922 7.007 -2.971 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.126 7.400 -1.428 1.00 0.00 H new ATOM 826 N VAL A 55 -4.142 3.738 -2.327 1.00 0.00 N ATOM 827 CA VAL A 55 -5.400 3.188 -2.906 1.00 0.00 C ATOM 828 C VAL A 55 -6.600 3.976 -2.359 1.00 0.00 C ATOM 829 O VAL A 55 -6.493 4.689 -1.377 1.00 0.00 O ATOM 830 CB VAL A 55 -5.493 1.703 -2.500 1.00 0.00 C ATOM 831 CG1 VAL A 55 -5.706 1.567 -0.996 1.00 0.00 C ATOM 832 CG2 VAL A 55 -6.682 1.063 -3.221 1.00 0.00 C ATOM 0 H VAL A 55 -3.979 3.506 -1.347 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.403 3.275 -3.993 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.562 1.207 -2.774 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.769 0.511 -0.731 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -4.870 2.025 -0.467 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -6.632 2.068 -0.713 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.755 0.012 -2.940 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -7.600 1.579 -2.939 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.539 1.141 -4.299 1.00 0.00 H new ATOM 842 N THR A 56 -7.732 3.834 -2.986 1.00 0.00 N ATOM 843 CA THR A 56 -8.959 4.554 -2.540 1.00 0.00 C ATOM 844 C THR A 56 -10.195 3.908 -3.184 1.00 0.00 C ATOM 845 O THR A 56 -10.349 3.927 -4.391 1.00 0.00 O ATOM 846 CB THR A 56 -8.771 5.982 -3.064 1.00 0.00 C ATOM 847 OG1 THR A 56 -7.641 6.575 -2.440 1.00 0.00 O ATOM 848 CG2 THR A 56 -10.014 6.828 -2.768 1.00 0.00 C ATOM 0 H THR A 56 -7.863 3.239 -3.804 1.00 0.00 H new ATOM 0 HA THR A 56 -9.103 4.525 -1.460 1.00 0.00 H new ATOM 0 HB THR A 56 -8.618 5.940 -4.142 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.522 7.487 -2.778 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.864 7.839 -3.146 1.00 0.00 H new ATOM 0 HG22 THR A 56 -10.882 6.383 -3.255 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.181 6.865 -1.692 1.00 0.00 H new ATOM 856 N GLU A 57 -11.071 3.342 -2.394 1.00 0.00 N ATOM 857 CA GLU A 57 -12.293 2.699 -2.969 1.00 0.00 C ATOM 858 C GLU A 57 -13.550 3.466 -2.544 1.00 0.00 C ATOM 859 O GLU A 57 -14.598 2.847 -2.459 1.00 0.00 O ATOM 860 CB GLU A 57 -12.306 1.272 -2.406 1.00 0.00 C ATOM 861 CG GLU A 57 -12.328 1.309 -0.874 1.00 0.00 C ATOM 862 CD GLU A 57 -13.163 0.140 -0.342 1.00 0.00 C ATOM 863 OE1 GLU A 57 -13.204 -0.886 -1.001 1.00 0.00 O ATOM 864 OE2 GLU A 57 -13.748 0.292 0.718 1.00 0.00 O ATOM 865 OXT GLU A 57 -13.442 4.659 -2.312 1.00 0.00 O ATOM 0 H GLU A 57 -10.994 3.297 -1.378 1.00 0.00 H new ATOM 0 HA GLU A 57 -12.281 2.699 -4.059 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -13.179 0.735 -2.777 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -11.427 0.729 -2.752 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -11.312 1.250 -0.484 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -12.747 2.254 -0.529 1.00 0.00 H new TER 872 GLU A 57