USER MOD reduce.3.24.130724 H: found=0, std=0, add=428, rem=0, adj=20 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 K(o=-1.6,f=-3) USER MOD Set 1.2: A 56 THR OG1 : rot 180:sc= -1.58 USER MOD Set 2.1: A 50 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 52 THR OG1 : rot -26:sc= -0.319! USER MOD Set 3.1: A 46 TYR OH : rot 180:sc= -1.07 USER MOD Set 3.2: A 51 LYS NZ :NH3+ -118:sc= 1.23 (180deg=-0.0358) USER MOD Set 4.1: A 17 THR OG1 : rot 141:sc= -0.902 USER MOD Set 4.2: A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -140:sc= -1.61 (180deg=-4.61!) USER MOD Single : A 1 MET N :NH3+ -112:sc= 1.2 (180deg=-0.641) USER MOD Single : A 2 THR OG1 : rot 139:sc= 1.28 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 146:sc= 0.303 (180deg=0.0123) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -145:sc= 0 (180deg=-0.00942) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -160:sc= -0.131 USER MOD Single : A 26 THR OG1 : rot -160:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -117:sc=-0.00568 (180deg=-0.139) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -2.08 X(o=-2.1,f=-1.9) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 45 THR OG1 : rot 180:sc= -1.15 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 16.563 -1.585 4.169 1.00 0.00 N ATOM 2 CA MET A 1 15.436 -2.116 3.345 1.00 0.00 C ATOM 3 C MET A 1 14.536 -0.969 2.876 1.00 0.00 C ATOM 4 O MET A 1 14.548 0.109 3.440 1.00 0.00 O ATOM 5 CB MET A 1 14.666 -3.067 4.271 1.00 0.00 C ATOM 6 CG MET A 1 14.195 -2.319 5.525 1.00 0.00 C ATOM 7 SD MET A 1 15.416 -2.516 6.849 1.00 0.00 S ATOM 8 CE MET A 1 14.251 -2.910 8.176 1.00 0.00 C ATOM 0 H1 MET A 1 17.458 -1.713 3.656 1.00 0.00 H new ATOM 0 H2 MET A 1 16.411 -0.573 4.354 1.00 0.00 H new ATOM 0 H3 MET A 1 16.605 -2.099 5.072 1.00 0.00 H new ATOM 0 HA MET A 1 15.789 -2.627 2.450 1.00 0.00 H new ATOM 0 HB2 MET A 1 13.808 -3.484 3.744 1.00 0.00 H new ATOM 0 HB3 MET A 1 15.303 -3.904 4.556 1.00 0.00 H new ATOM 0 HG2 MET A 1 14.057 -1.262 5.299 1.00 0.00 H new ATOM 0 HG3 MET A 1 13.228 -2.705 5.849 1.00 0.00 H new ATOM 0 HE1 MET A 1 14.563 -2.411 9.094 1.00 0.00 H new ATOM 0 HE2 MET A 1 13.254 -2.568 7.898 1.00 0.00 H new ATOM 0 HE3 MET A 1 14.234 -3.988 8.337 1.00 0.00 H new ATOM 20 N THR A 2 13.758 -1.195 1.848 1.00 0.00 N ATOM 21 CA THR A 2 12.854 -0.122 1.336 1.00 0.00 C ATOM 22 C THR A 2 11.522 -0.146 2.091 1.00 0.00 C ATOM 23 O THR A 2 10.752 -1.080 1.977 1.00 0.00 O ATOM 24 CB THR A 2 12.637 -0.454 -0.140 1.00 0.00 C ATOM 25 OG1 THR A 2 13.894 -0.681 -0.763 1.00 0.00 O ATOM 26 CG2 THR A 2 11.928 0.715 -0.825 1.00 0.00 C ATOM 0 H THR A 2 13.710 -2.078 1.340 1.00 0.00 H new ATOM 0 HA THR A 2 13.279 0.872 1.472 1.00 0.00 H new ATOM 0 HB THR A 2 12.023 -1.351 -0.227 1.00 0.00 H new ATOM 0 HG1 THR A 2 13.824 -1.446 -1.371 1.00 0.00 H new ATOM 0 HG21 THR A 2 11.773 0.480 -1.878 1.00 0.00 H new ATOM 0 HG22 THR A 2 10.964 0.887 -0.346 1.00 0.00 H new ATOM 0 HG23 THR A 2 12.541 1.612 -0.740 1.00 0.00 H new ATOM 34 N THR A 3 11.254 0.875 2.862 1.00 0.00 N ATOM 35 CA THR A 3 9.986 0.927 3.632 1.00 0.00 C ATOM 36 C THR A 3 8.891 1.627 2.822 1.00 0.00 C ATOM 37 O THR A 3 8.708 2.826 2.923 1.00 0.00 O ATOM 38 CB THR A 3 10.319 1.732 4.889 1.00 0.00 C ATOM 39 OG1 THR A 3 11.569 1.300 5.408 1.00 0.00 O ATOM 40 CG2 THR A 3 9.227 1.520 5.937 1.00 0.00 C ATOM 0 H THR A 3 11.868 1.680 2.989 1.00 0.00 H new ATOM 0 HA THR A 3 9.611 -0.069 3.869 1.00 0.00 H new ATOM 0 HB THR A 3 10.376 2.791 4.639 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.785 1.816 6.213 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.466 2.094 6.832 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.269 1.853 5.537 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.166 0.462 6.190 1.00 0.00 H new ATOM 48 N PHE A 4 8.160 0.889 2.025 1.00 0.00 N ATOM 49 CA PHE A 4 7.070 1.513 1.212 1.00 0.00 C ATOM 50 C PHE A 4 5.910 1.926 2.124 1.00 0.00 C ATOM 51 O PHE A 4 5.856 1.547 3.279 1.00 0.00 O ATOM 52 CB PHE A 4 6.618 0.427 0.233 1.00 0.00 C ATOM 53 CG PHE A 4 7.724 0.132 -0.750 1.00 0.00 C ATOM 54 CD1 PHE A 4 7.836 0.882 -1.927 1.00 0.00 C ATOM 55 CD2 PHE A 4 8.632 -0.900 -0.488 1.00 0.00 C ATOM 56 CE1 PHE A 4 8.857 0.600 -2.841 1.00 0.00 C ATOM 57 CE2 PHE A 4 9.653 -1.183 -1.402 1.00 0.00 C ATOM 58 CZ PHE A 4 9.766 -0.433 -2.579 1.00 0.00 C ATOM 0 H PHE A 4 8.270 -0.118 1.902 1.00 0.00 H new ATOM 0 HA PHE A 4 7.408 2.409 0.691 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.352 -0.479 0.778 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.724 0.753 -0.299 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.135 1.678 -2.129 1.00 0.00 H new ATOM 0 HD2 PHE A 4 8.545 -1.478 0.420 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.944 1.179 -3.749 1.00 0.00 H new ATOM 0 HE2 PHE A 4 10.354 -1.980 -1.200 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.554 -0.651 -3.285 1.00 0.00 H new ATOM 68 N LYS A 5 4.985 2.700 1.614 1.00 0.00 N ATOM 69 CA LYS A 5 3.825 3.142 2.448 1.00 0.00 C ATOM 70 C LYS A 5 2.523 3.027 1.649 1.00 0.00 C ATOM 71 O LYS A 5 2.445 3.454 0.514 1.00 0.00 O ATOM 72 CB LYS A 5 4.116 4.604 2.785 1.00 0.00 C ATOM 73 CG LYS A 5 5.043 4.676 3.999 1.00 0.00 C ATOM 74 CD LYS A 5 5.777 6.019 4.002 1.00 0.00 C ATOM 75 CE LYS A 5 7.179 5.838 4.590 1.00 0.00 C ATOM 76 NZ LYS A 5 8.086 5.790 3.409 1.00 0.00 N ATOM 0 H LYS A 5 4.983 3.046 0.654 1.00 0.00 H new ATOM 0 HA LYS A 5 3.704 2.531 3.343 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.579 5.099 1.931 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.185 5.132 2.994 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.467 4.562 4.917 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.762 3.857 3.970 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.845 6.410 2.987 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.218 6.749 4.587 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.438 6.662 5.254 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.246 4.922 5.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.996 6.231 3.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.244 4.800 3.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.652 6.306 2.617 1.00 0.00 H new ATOM 90 N LEU A 6 1.500 2.456 2.234 1.00 0.00 N ATOM 91 CA LEU A 6 0.202 2.317 1.507 1.00 0.00 C ATOM 92 C LEU A 6 -0.848 3.256 2.109 1.00 0.00 C ATOM 93 O LEU A 6 -1.228 3.117 3.257 1.00 0.00 O ATOM 94 CB LEU A 6 -0.214 0.850 1.697 1.00 0.00 C ATOM 95 CG LEU A 6 -1.606 0.611 1.090 1.00 0.00 C ATOM 96 CD1 LEU A 6 -1.550 0.810 -0.426 1.00 0.00 C ATOM 97 CD2 LEU A 6 -2.065 -0.816 1.403 1.00 0.00 C ATOM 0 H LEU A 6 1.508 2.081 3.182 1.00 0.00 H new ATOM 0 HA LEU A 6 0.294 2.578 0.453 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.515 0.193 1.223 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.224 0.602 2.758 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.312 1.321 1.520 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.539 0.640 -0.852 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.230 1.828 -0.648 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.841 0.104 -0.860 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.052 -0.984 0.972 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.357 -1.527 0.977 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.113 -0.954 2.483 1.00 0.00 H new ATOM 109 N ILE A 7 -1.336 4.192 1.334 1.00 0.00 N ATOM 110 CA ILE A 7 -2.384 5.117 1.854 1.00 0.00 C ATOM 111 C ILE A 7 -3.659 4.299 2.115 1.00 0.00 C ATOM 112 O ILE A 7 -3.732 3.140 1.745 1.00 0.00 O ATOM 113 CB ILE A 7 -2.561 6.192 0.748 1.00 0.00 C ATOM 114 CG1 ILE A 7 -2.974 7.518 1.389 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.620 5.783 -0.289 1.00 0.00 C ATOM 116 CD1 ILE A 7 -1.765 8.144 2.087 1.00 0.00 C ATOM 0 H ILE A 7 -1.054 4.354 0.367 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.130 5.603 2.796 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.607 6.295 0.232 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.361 8.197 0.629 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.777 7.353 2.107 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.711 6.564 -1.044 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.320 4.850 -0.767 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.581 5.644 0.207 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.058 9.089 2.544 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.399 7.466 2.858 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.976 8.323 1.357 1.00 0.00 H new ATOM 128 N ILE A 8 -4.652 4.874 2.740 1.00 0.00 N ATOM 129 CA ILE A 8 -5.899 4.099 3.005 1.00 0.00 C ATOM 130 C ILE A 8 -7.137 4.924 2.642 1.00 0.00 C ATOM 131 O ILE A 8 -7.844 5.407 3.506 1.00 0.00 O ATOM 132 CB ILE A 8 -5.871 3.789 4.507 1.00 0.00 C ATOM 133 CG1 ILE A 8 -4.600 3.004 4.851 1.00 0.00 C ATOM 134 CG2 ILE A 8 -7.094 2.948 4.880 1.00 0.00 C ATOM 135 CD1 ILE A 8 -4.498 2.835 6.368 1.00 0.00 C ATOM 0 H ILE A 8 -4.655 5.837 3.076 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.947 3.190 2.406 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.884 4.726 5.064 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.621 2.028 4.366 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.723 3.529 4.473 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.073 2.728 5.947 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -8.002 3.501 4.641 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.079 2.015 4.317 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.594 2.277 6.612 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.458 3.816 6.841 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.370 2.292 6.733 1.00 0.00 H new ATOM 147 N ASN A 9 -7.418 5.071 1.369 1.00 0.00 N ATOM 148 CA ASN A 9 -8.630 5.842 0.961 1.00 0.00 C ATOM 149 C ASN A 9 -9.774 4.864 0.699 1.00 0.00 C ATOM 150 O ASN A 9 -10.454 4.934 -0.307 1.00 0.00 O ATOM 151 CB ASN A 9 -8.237 6.587 -0.316 1.00 0.00 C ATOM 152 CG ASN A 9 -7.175 7.638 0.010 1.00 0.00 C ATOM 153 OD1 ASN A 9 -7.087 8.104 1.129 1.00 0.00 O ATOM 154 ND2 ASN A 9 -6.359 8.036 -0.927 1.00 0.00 N ATOM 0 H ASN A 9 -6.863 4.692 0.601 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.964 6.542 1.727 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -7.853 5.884 -1.055 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.113 7.064 -0.755 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -5.648 8.738 -0.720 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -6.432 7.646 -1.866 1.00 0.00 H new ATOM 161 N GLY A 10 -9.977 3.947 1.607 1.00 0.00 N ATOM 162 CA GLY A 10 -11.061 2.938 1.444 1.00 0.00 C ATOM 163 C GLY A 10 -12.157 3.192 2.476 1.00 0.00 C ATOM 164 O GLY A 10 -11.910 3.741 3.534 1.00 0.00 O ATOM 0 H GLY A 10 -9.431 3.854 2.464 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.475 2.994 0.437 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.658 1.933 1.567 1.00 0.00 H new ATOM 168 N LYS A 11 -13.365 2.787 2.179 1.00 0.00 N ATOM 169 CA LYS A 11 -14.485 2.992 3.145 1.00 0.00 C ATOM 170 C LYS A 11 -14.327 2.065 4.363 1.00 0.00 C ATOM 171 O LYS A 11 -15.042 2.195 5.339 1.00 0.00 O ATOM 172 CB LYS A 11 -15.762 2.653 2.364 1.00 0.00 C ATOM 173 CG LYS A 11 -15.713 1.197 1.881 1.00 0.00 C ATOM 174 CD LYS A 11 -16.569 0.320 2.800 1.00 0.00 C ATOM 175 CE LYS A 11 -16.397 -1.151 2.415 1.00 0.00 C ATOM 176 NZ LYS A 11 -17.593 -1.475 1.589 1.00 0.00 N ATOM 0 H LYS A 11 -13.624 2.323 1.308 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.507 4.011 3.531 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -16.636 2.805 2.997 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.865 3.324 1.511 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.078 1.131 0.856 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.683 0.839 1.876 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -16.276 0.471 3.839 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.617 0.607 2.720 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.476 -1.307 1.854 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.344 -1.787 3.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.547 -2.469 1.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -18.455 -1.324 2.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.614 -0.859 0.751 1.00 0.00 H new ATOM 190 N THR A 12 -13.403 1.129 4.315 1.00 0.00 N ATOM 191 CA THR A 12 -13.213 0.202 5.468 1.00 0.00 C ATOM 192 C THR A 12 -12.156 0.753 6.428 1.00 0.00 C ATOM 193 O THR A 12 -12.232 0.547 7.625 1.00 0.00 O ATOM 194 CB THR A 12 -12.741 -1.113 4.848 1.00 0.00 C ATOM 195 OG1 THR A 12 -13.558 -1.426 3.728 1.00 0.00 O ATOM 196 CG2 THR A 12 -12.842 -2.234 5.884 1.00 0.00 C ATOM 0 H THR A 12 -12.776 0.972 3.526 1.00 0.00 H new ATOM 0 HA THR A 12 -14.128 0.075 6.047 1.00 0.00 H new ATOM 0 HB THR A 12 -11.704 -1.012 4.526 1.00 0.00 H new ATOM 0 HG1 THR A 12 -13.256 -2.268 3.328 1.00 0.00 H new ATOM 0 HG21 THR A 12 -12.505 -3.171 5.440 1.00 0.00 H new ATOM 0 HG22 THR A 12 -12.215 -1.993 6.743 1.00 0.00 H new ATOM 0 HG23 THR A 12 -13.878 -2.338 6.208 1.00 0.00 H new ATOM 204 N LEU A 13 -11.169 1.450 5.916 1.00 0.00 N ATOM 205 CA LEU A 13 -10.109 2.008 6.811 1.00 0.00 C ATOM 206 C LEU A 13 -9.672 3.397 6.335 1.00 0.00 C ATOM 207 O LEU A 13 -10.033 3.837 5.260 1.00 0.00 O ATOM 208 CB LEU A 13 -8.948 1.017 6.716 1.00 0.00 C ATOM 209 CG LEU A 13 -9.238 -0.193 7.605 1.00 0.00 C ATOM 210 CD1 LEU A 13 -8.208 -1.289 7.327 1.00 0.00 C ATOM 211 CD2 LEU A 13 -9.153 0.225 9.075 1.00 0.00 C ATOM 0 H LEU A 13 -11.053 1.655 4.924 1.00 0.00 H new ATOM 0 HA LEU A 13 -10.463 2.129 7.835 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -8.811 0.698 5.683 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.020 1.496 7.027 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.237 -0.571 7.390 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.415 -2.152 7.961 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.266 -1.586 6.280 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.208 -0.912 7.542 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.359 -0.636 9.711 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.153 0.602 9.289 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.886 1.007 9.274 1.00 0.00 H new ATOM 223 N LYS A 14 -8.894 4.085 7.134 1.00 0.00 N ATOM 224 CA LYS A 14 -8.422 5.447 6.743 1.00 0.00 C ATOM 225 C LYS A 14 -7.098 5.771 7.441 1.00 0.00 C ATOM 226 O LYS A 14 -6.928 5.511 8.618 1.00 0.00 O ATOM 227 CB LYS A 14 -9.523 6.398 7.215 1.00 0.00 C ATOM 228 CG LYS A 14 -9.537 7.642 6.325 1.00 0.00 C ATOM 229 CD LYS A 14 -10.872 8.373 6.487 1.00 0.00 C ATOM 230 CE LYS A 14 -11.281 8.995 5.149 1.00 0.00 C ATOM 231 NZ LYS A 14 -11.932 7.888 4.394 1.00 0.00 N ATOM 0 H LYS A 14 -8.565 3.760 8.043 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.243 5.529 5.671 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.491 5.899 7.176 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.353 6.682 8.253 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.713 8.303 6.594 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.390 7.358 5.283 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.640 7.678 6.827 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.784 9.148 7.248 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.966 9.830 5.295 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.415 9.383 4.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.714 7.983 3.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.575 6.975 4.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.962 7.932 4.532 1.00 0.00 H new ATOM 245 N GLY A 15 -6.160 6.337 6.722 1.00 0.00 N ATOM 246 CA GLY A 15 -4.844 6.681 7.335 1.00 0.00 C ATOM 247 C GLY A 15 -3.713 6.145 6.455 1.00 0.00 C ATOM 248 O GLY A 15 -3.831 6.089 5.246 1.00 0.00 O ATOM 0 H GLY A 15 -6.251 6.575 5.734 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.753 7.762 7.443 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.774 6.253 8.335 1.00 0.00 H new ATOM 252 N GLU A 16 -2.618 5.754 7.056 1.00 0.00 N ATOM 253 CA GLU A 16 -1.470 5.221 6.262 1.00 0.00 C ATOM 254 C GLU A 16 -0.850 4.013 6.971 1.00 0.00 C ATOM 255 O GLU A 16 -1.068 3.795 8.148 1.00 0.00 O ATOM 256 CB GLU A 16 -0.467 6.373 6.192 1.00 0.00 C ATOM 257 CG GLU A 16 -0.656 7.136 4.879 1.00 0.00 C ATOM 258 CD GLU A 16 0.326 8.307 4.821 1.00 0.00 C ATOM 259 OE1 GLU A 16 1.489 8.067 4.542 1.00 0.00 O ATOM 260 OE2 GLU A 16 -0.102 9.425 5.057 1.00 0.00 O ATOM 0 H GLU A 16 -2.469 5.781 8.065 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.775 4.885 5.271 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.609 7.045 7.039 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.551 5.988 6.258 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.493 6.469 4.032 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.680 7.503 4.804 1.00 0.00 H new ATOM 267 N THR A 17 -0.078 3.230 6.260 1.00 0.00 N ATOM 268 CA THR A 17 0.563 2.033 6.883 1.00 0.00 C ATOM 269 C THR A 17 1.997 1.874 6.371 1.00 0.00 C ATOM 270 O THR A 17 2.403 2.524 5.425 1.00 0.00 O ATOM 271 CB THR A 17 -0.298 0.848 6.441 1.00 0.00 C ATOM 272 OG1 THR A 17 -1.660 1.116 6.741 1.00 0.00 O ATOM 273 CG2 THR A 17 0.151 -0.415 7.178 1.00 0.00 C ATOM 0 H THR A 17 0.136 3.369 5.272 1.00 0.00 H new ATOM 0 HA THR A 17 0.621 2.113 7.969 1.00 0.00 H new ATOM 0 HB THR A 17 -0.186 0.698 5.367 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.226 0.786 6.013 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.463 -1.258 6.862 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.196 -0.620 6.945 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.041 -0.268 8.252 1.00 0.00 H new ATOM 281 N THR A 18 2.765 1.014 6.990 1.00 0.00 N ATOM 282 CA THR A 18 4.177 0.805 6.546 1.00 0.00 C ATOM 283 C THR A 18 4.517 -0.688 6.552 1.00 0.00 C ATOM 284 O THR A 18 3.778 -1.498 7.078 1.00 0.00 O ATOM 285 CB THR A 18 5.029 1.552 7.572 1.00 0.00 C ATOM 286 OG1 THR A 18 4.692 1.108 8.879 1.00 0.00 O ATOM 287 CG2 THR A 18 4.768 3.054 7.458 1.00 0.00 C ATOM 0 H THR A 18 2.475 0.446 7.786 1.00 0.00 H new ATOM 0 HA THR A 18 4.349 1.166 5.532 1.00 0.00 H new ATOM 0 HB THR A 18 6.084 1.354 7.382 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.239 1.585 9.538 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.376 3.586 8.190 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.028 3.393 6.455 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.714 3.255 7.647 1.00 0.00 H new ATOM 295 N THR A 19 5.631 -1.053 5.969 1.00 0.00 N ATOM 296 CA THR A 19 6.028 -2.493 5.936 1.00 0.00 C ATOM 297 C THR A 19 7.536 -2.625 5.697 1.00 0.00 C ATOM 298 O THR A 19 8.259 -1.646 5.684 1.00 0.00 O ATOM 299 CB THR A 19 5.236 -3.102 4.772 1.00 0.00 C ATOM 300 OG1 THR A 19 5.560 -4.480 4.654 1.00 0.00 O ATOM 301 CG2 THR A 19 5.582 -2.382 3.465 1.00 0.00 C ATOM 0 H THR A 19 6.283 -0.415 5.514 1.00 0.00 H new ATOM 0 HA THR A 19 5.815 -3.000 6.877 1.00 0.00 H new ATOM 0 HB THR A 19 4.170 -2.989 4.967 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.324 -4.796 3.757 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.014 -2.823 2.646 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.330 -1.325 3.554 1.00 0.00 H new ATOM 0 HG23 THR A 19 6.648 -2.485 3.264 1.00 0.00 H new ATOM 309 N GLU A 20 8.011 -3.829 5.507 1.00 0.00 N ATOM 310 CA GLU A 20 9.470 -4.038 5.266 1.00 0.00 C ATOM 311 C GLU A 20 9.680 -4.852 3.987 1.00 0.00 C ATOM 312 O GLU A 20 9.605 -6.067 3.996 1.00 0.00 O ATOM 313 CB GLU A 20 9.965 -4.816 6.486 1.00 0.00 C ATOM 314 CG GLU A 20 10.470 -3.837 7.547 1.00 0.00 C ATOM 315 CD GLU A 20 11.540 -4.517 8.403 1.00 0.00 C ATOM 316 OE1 GLU A 20 12.324 -5.270 7.848 1.00 0.00 O ATOM 317 OE2 GLU A 20 11.558 -4.273 9.598 1.00 0.00 O ATOM 0 H GLU A 20 7.448 -4.680 5.508 1.00 0.00 H new ATOM 0 HA GLU A 20 10.008 -3.099 5.137 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.158 -5.426 6.893 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.764 -5.498 6.196 1.00 0.00 H new ATOM 0 HG2 GLU A 20 10.882 -2.948 7.070 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.643 -3.507 8.175 1.00 0.00 H new ATOM 324 N ALA A 21 9.939 -4.190 2.889 1.00 0.00 N ATOM 325 CA ALA A 21 10.153 -4.916 1.601 1.00 0.00 C ATOM 326 C ALA A 21 11.437 -4.426 0.927 1.00 0.00 C ATOM 327 O ALA A 21 11.737 -3.247 0.932 1.00 0.00 O ATOM 328 CB ALA A 21 8.932 -4.573 0.744 1.00 0.00 C ATOM 0 H ALA A 21 10.012 -3.174 2.829 1.00 0.00 H new ATOM 0 HA ALA A 21 10.260 -5.991 1.745 1.00 0.00 H new ATOM 0 HB1 ALA A 21 9.014 -5.070 -0.222 1.00 0.00 H new ATOM 0 HB2 ALA A 21 8.027 -4.910 1.249 1.00 0.00 H new ATOM 0 HB3 ALA A 21 8.884 -3.494 0.594 1.00 0.00 H new ATOM 334 N VAL A 22 12.192 -5.324 0.346 1.00 0.00 N ATOM 335 CA VAL A 22 13.460 -4.914 -0.334 1.00 0.00 C ATOM 336 C VAL A 22 13.151 -3.935 -1.475 1.00 0.00 C ATOM 337 O VAL A 22 13.952 -3.082 -1.807 1.00 0.00 O ATOM 338 CB VAL A 22 14.072 -6.215 -0.872 1.00 0.00 C ATOM 339 CG1 VAL A 22 13.111 -6.877 -1.866 1.00 0.00 C ATOM 340 CG2 VAL A 22 15.396 -5.905 -1.576 1.00 0.00 C ATOM 0 H VAL A 22 11.986 -6.322 0.313 1.00 0.00 H new ATOM 0 HA VAL A 22 14.147 -4.403 0.341 1.00 0.00 H new ATOM 0 HB VAL A 22 14.249 -6.895 -0.039 1.00 0.00 H new ATOM 0 HG11 VAL A 22 13.555 -7.799 -2.242 1.00 0.00 H new ATOM 0 HG12 VAL A 22 12.170 -7.105 -1.366 1.00 0.00 H new ATOM 0 HG13 VAL A 22 12.924 -6.199 -2.698 1.00 0.00 H new ATOM 0 HG21 VAL A 22 15.830 -6.829 -1.958 1.00 0.00 H new ATOM 0 HG22 VAL A 22 15.216 -5.219 -2.404 1.00 0.00 H new ATOM 0 HG23 VAL A 22 16.086 -5.446 -0.868 1.00 0.00 H new ATOM 350 N ASP A 23 11.991 -4.056 -2.070 1.00 0.00 N ATOM 351 CA ASP A 23 11.615 -3.139 -3.186 1.00 0.00 C ATOM 352 C ASP A 23 10.120 -3.270 -3.501 1.00 0.00 C ATOM 353 O ASP A 23 9.404 -4.010 -2.853 1.00 0.00 O ATOM 354 CB ASP A 23 12.469 -3.586 -4.381 1.00 0.00 C ATOM 355 CG ASP A 23 12.146 -5.038 -4.769 1.00 0.00 C ATOM 356 OD1 ASP A 23 11.517 -5.727 -3.980 1.00 0.00 O ATOM 357 OD2 ASP A 23 12.536 -5.436 -5.854 1.00 0.00 O ATOM 0 H ASP A 23 11.287 -4.753 -1.829 1.00 0.00 H new ATOM 0 HA ASP A 23 11.791 -2.093 -2.937 1.00 0.00 H new ATOM 0 HB2 ASP A 23 12.286 -2.928 -5.231 1.00 0.00 H new ATOM 0 HB3 ASP A 23 13.526 -3.498 -4.131 1.00 0.00 H new ATOM 362 N ALA A 24 9.646 -2.549 -4.487 1.00 0.00 N ATOM 363 CA ALA A 24 8.197 -2.615 -4.850 1.00 0.00 C ATOM 364 C ALA A 24 7.772 -4.058 -5.153 1.00 0.00 C ATOM 365 O ALA A 24 6.613 -4.407 -5.032 1.00 0.00 O ATOM 366 CB ALA A 24 8.055 -1.745 -6.101 1.00 0.00 C ATOM 0 H ALA A 24 10.204 -1.914 -5.059 1.00 0.00 H new ATOM 0 HA ALA A 24 7.563 -2.268 -4.034 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.015 -1.745 -6.428 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.364 -0.725 -5.872 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.685 -2.145 -6.896 1.00 0.00 H new ATOM 372 N ALA A 25 8.701 -4.894 -5.548 1.00 0.00 N ATOM 373 CA ALA A 25 8.351 -6.316 -5.863 1.00 0.00 C ATOM 374 C ALA A 25 7.756 -7.003 -4.630 1.00 0.00 C ATOM 375 O ALA A 25 6.946 -7.904 -4.743 1.00 0.00 O ATOM 376 CB ALA A 25 9.672 -6.979 -6.259 1.00 0.00 C ATOM 0 H ALA A 25 9.685 -4.654 -5.666 1.00 0.00 H new ATOM 0 HA ALA A 25 7.607 -6.387 -6.657 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.494 -8.026 -6.504 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.089 -6.469 -7.127 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.375 -6.915 -5.428 1.00 0.00 H new ATOM 382 N THR A 26 8.154 -6.583 -3.457 1.00 0.00 N ATOM 383 CA THR A 26 7.618 -7.206 -2.210 1.00 0.00 C ATOM 384 C THR A 26 6.650 -6.248 -1.508 1.00 0.00 C ATOM 385 O THR A 26 5.762 -6.667 -0.790 1.00 0.00 O ATOM 386 CB THR A 26 8.846 -7.463 -1.335 1.00 0.00 C ATOM 387 OG1 THR A 26 9.873 -8.046 -2.125 1.00 0.00 O ATOM 388 CG2 THR A 26 8.474 -8.413 -0.196 1.00 0.00 C ATOM 0 H THR A 26 8.829 -5.833 -3.309 1.00 0.00 H new ATOM 0 HA THR A 26 7.063 -8.122 -2.414 1.00 0.00 H new ATOM 0 HB THR A 26 9.199 -6.520 -0.917 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.519 -8.496 -1.541 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.350 -8.595 0.427 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.686 -7.965 0.409 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.121 -9.357 -0.610 1.00 0.00 H new ATOM 396 N ALA A 27 6.817 -4.964 -1.710 1.00 0.00 N ATOM 397 CA ALA A 27 5.910 -3.970 -1.055 1.00 0.00 C ATOM 398 C ALA A 27 4.457 -4.216 -1.473 1.00 0.00 C ATOM 399 O ALA A 27 3.615 -4.538 -0.657 1.00 0.00 O ATOM 400 CB ALA A 27 6.385 -2.605 -1.554 1.00 0.00 C ATOM 0 H ALA A 27 7.544 -4.560 -2.301 1.00 0.00 H new ATOM 0 HA ALA A 27 5.943 -4.041 0.032 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.766 -1.822 -1.116 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.424 -2.452 -1.262 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.304 -2.566 -2.640 1.00 0.00 H new ATOM 406 N GLU A 28 4.160 -4.068 -2.741 1.00 0.00 N ATOM 407 CA GLU A 28 2.759 -4.296 -3.224 1.00 0.00 C ATOM 408 C GLU A 28 2.311 -5.720 -2.887 1.00 0.00 C ATOM 409 O GLU A 28 1.170 -5.949 -2.547 1.00 0.00 O ATOM 410 CB GLU A 28 2.816 -4.094 -4.740 1.00 0.00 C ATOM 411 CG GLU A 28 1.483 -3.524 -5.228 1.00 0.00 C ATOM 412 CD GLU A 28 1.502 -3.413 -6.753 1.00 0.00 C ATOM 413 OE1 GLU A 28 2.062 -4.295 -7.384 1.00 0.00 O ATOM 414 OE2 GLU A 28 0.956 -2.449 -7.265 1.00 0.00 O ATOM 0 H GLU A 28 4.827 -3.799 -3.464 1.00 0.00 H new ATOM 0 HA GLU A 28 2.047 -3.618 -2.754 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.630 -3.416 -4.997 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.022 -5.042 -5.237 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.662 -4.167 -4.910 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.310 -2.544 -4.784 1.00 0.00 H new ATOM 421 N LYS A 29 3.204 -6.675 -2.970 1.00 0.00 N ATOM 422 CA LYS A 29 2.828 -8.089 -2.643 1.00 0.00 C ATOM 423 C LYS A 29 2.283 -8.171 -1.213 1.00 0.00 C ATOM 424 O LYS A 29 1.341 -8.892 -0.937 1.00 0.00 O ATOM 425 CB LYS A 29 4.127 -8.891 -2.771 1.00 0.00 C ATOM 426 CG LYS A 29 3.831 -10.382 -2.597 1.00 0.00 C ATOM 427 CD LYS A 29 4.933 -11.202 -3.270 1.00 0.00 C ATOM 428 CE LYS A 29 5.054 -12.562 -2.578 1.00 0.00 C ATOM 429 NZ LYS A 29 5.871 -12.301 -1.360 1.00 0.00 N ATOM 0 H LYS A 29 4.176 -6.539 -3.249 1.00 0.00 H new ATOM 0 HA LYS A 29 2.050 -8.472 -3.304 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.582 -8.712 -3.745 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.844 -8.562 -2.019 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.773 -10.631 -1.537 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.863 -10.625 -3.035 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.705 -11.339 -4.327 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.882 -10.669 -3.216 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.074 -12.962 -2.318 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.535 -13.294 -3.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.761 -12.836 -1.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.081 -11.285 -1.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.342 -12.600 -0.516 1.00 0.00 H new ATOM 443 N VAL A 30 2.865 -7.425 -0.309 1.00 0.00 N ATOM 444 CA VAL A 30 2.386 -7.437 1.105 1.00 0.00 C ATOM 445 C VAL A 30 1.206 -6.474 1.259 1.00 0.00 C ATOM 446 O VAL A 30 0.186 -6.818 1.827 1.00 0.00 O ATOM 447 CB VAL A 30 3.586 -6.963 1.932 1.00 0.00 C ATOM 448 CG1 VAL A 30 3.201 -6.883 3.413 1.00 0.00 C ATOM 449 CG2 VAL A 30 4.743 -7.950 1.763 1.00 0.00 C ATOM 0 H VAL A 30 3.655 -6.806 -0.491 1.00 0.00 H new ATOM 0 HA VAL A 30 2.040 -8.420 1.424 1.00 0.00 H new ATOM 0 HB VAL A 30 3.891 -5.975 1.586 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.059 -6.545 3.994 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.379 -6.179 3.538 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.891 -7.868 3.762 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.597 -7.614 2.351 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.432 -8.937 2.106 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.025 -8.004 0.711 1.00 0.00 H new ATOM 459 N PHE A 31 1.341 -5.272 0.757 1.00 0.00 N ATOM 460 CA PHE A 31 0.229 -4.282 0.873 1.00 0.00 C ATOM 461 C PHE A 31 -1.009 -4.801 0.140 1.00 0.00 C ATOM 462 O PHE A 31 -2.127 -4.584 0.570 1.00 0.00 O ATOM 463 CB PHE A 31 0.749 -2.998 0.219 1.00 0.00 C ATOM 464 CG PHE A 31 1.551 -2.189 1.218 1.00 0.00 C ATOM 465 CD1 PHE A 31 1.040 -1.932 2.500 1.00 0.00 C ATOM 466 CD2 PHE A 31 2.807 -1.687 0.857 1.00 0.00 C ATOM 467 CE1 PHE A 31 1.784 -1.178 3.413 1.00 0.00 C ATOM 468 CE2 PHE A 31 3.550 -0.932 1.772 1.00 0.00 C ATOM 469 CZ PHE A 31 3.039 -0.678 3.050 1.00 0.00 C ATOM 0 H PHE A 31 2.173 -4.935 0.272 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.060 -4.109 1.910 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.370 -3.246 -0.642 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.088 -2.406 -0.152 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.071 -2.317 2.782 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.203 -1.882 -0.129 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.389 -0.982 4.399 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.519 -0.545 1.492 1.00 0.00 H new ATOM 0 HZ PHE A 31 3.613 -0.096 3.756 1.00 0.00 H new ATOM 479 N LYS A 32 -0.818 -5.495 -0.955 1.00 0.00 N ATOM 480 CA LYS A 32 -1.988 -6.040 -1.707 1.00 0.00 C ATOM 481 C LYS A 32 -2.716 -7.060 -0.829 1.00 0.00 C ATOM 482 O LYS A 32 -3.926 -7.036 -0.706 1.00 0.00 O ATOM 483 CB LYS A 32 -1.404 -6.715 -2.951 1.00 0.00 C ATOM 484 CG LYS A 32 -2.536 -7.290 -3.807 1.00 0.00 C ATOM 485 CD LYS A 32 -1.963 -8.299 -4.812 1.00 0.00 C ATOM 486 CE LYS A 32 -2.837 -9.556 -4.840 1.00 0.00 C ATOM 487 NZ LYS A 32 -2.117 -10.542 -3.986 1.00 0.00 N ATOM 0 H LYS A 32 0.095 -5.707 -1.359 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.705 -5.267 -1.983 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.827 -5.994 -3.531 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.718 -7.509 -2.657 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.275 -7.776 -3.170 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.049 -6.487 -4.336 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.920 -7.852 -5.805 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.942 -8.561 -4.536 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.835 -9.352 -4.452 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.960 -9.929 -5.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.654 -11.432 -3.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.173 -10.721 -4.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.021 -10.162 -3.023 1.00 0.00 H new ATOM 501 N GLN A 33 -1.978 -7.946 -0.202 1.00 0.00 N ATOM 502 CA GLN A 33 -2.618 -8.960 0.693 1.00 0.00 C ATOM 503 C GLN A 33 -3.319 -8.247 1.848 1.00 0.00 C ATOM 504 O GLN A 33 -4.337 -8.689 2.347 1.00 0.00 O ATOM 505 CB GLN A 33 -1.471 -9.831 1.208 1.00 0.00 C ATOM 506 CG GLN A 33 -2.024 -11.179 1.679 1.00 0.00 C ATOM 507 CD GLN A 33 -2.830 -10.984 2.964 1.00 0.00 C ATOM 508 OE1 GLN A 33 -2.318 -10.485 3.947 1.00 0.00 O ATOM 509 NE2 GLN A 33 -4.080 -11.359 2.999 1.00 0.00 N ATOM 0 H GLN A 33 -0.962 -8.010 -0.272 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.368 -9.560 0.177 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -0.734 -9.984 0.419 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.960 -9.329 2.029 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -2.655 -11.615 0.905 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -1.206 -11.878 1.854 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -4.510 -11.778 2.174 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -4.627 -11.233 3.851 1.00 0.00 H new ATOM 518 N TYR A 34 -2.778 -7.136 2.254 1.00 0.00 N ATOM 519 CA TYR A 34 -3.391 -6.345 3.363 1.00 0.00 C ATOM 520 C TYR A 34 -4.714 -5.738 2.867 1.00 0.00 C ATOM 521 O TYR A 34 -5.756 -5.923 3.468 1.00 0.00 O ATOM 522 CB TYR A 34 -2.333 -5.267 3.694 1.00 0.00 C ATOM 523 CG TYR A 34 -2.946 -4.088 4.421 1.00 0.00 C ATOM 524 CD1 TYR A 34 -3.121 -4.136 5.806 1.00 0.00 C ATOM 525 CD2 TYR A 34 -3.335 -2.952 3.702 1.00 0.00 C ATOM 526 CE1 TYR A 34 -3.686 -3.044 6.477 1.00 0.00 C ATOM 527 CE2 TYR A 34 -3.900 -1.861 4.370 1.00 0.00 C ATOM 528 CZ TYR A 34 -4.076 -1.906 5.759 1.00 0.00 C ATOM 529 OH TYR A 34 -4.633 -0.830 6.419 1.00 0.00 O ATOM 0 H TYR A 34 -1.926 -6.734 1.862 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.635 -6.931 4.249 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.547 -5.705 4.309 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -1.863 -4.923 2.773 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -2.821 -5.014 6.359 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.199 -2.918 2.631 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -3.821 -3.079 7.548 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -4.200 -0.984 3.815 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.845 -0.124 5.773 1.00 0.00 H new ATOM 539 N ALA A 35 -4.669 -5.021 1.774 1.00 0.00 N ATOM 540 CA ALA A 35 -5.915 -4.403 1.227 1.00 0.00 C ATOM 541 C ALA A 35 -6.895 -5.499 0.803 1.00 0.00 C ATOM 542 O ALA A 35 -8.088 -5.393 1.014 1.00 0.00 O ATOM 543 CB ALA A 35 -5.465 -3.591 0.011 1.00 0.00 C ATOM 0 H ALA A 35 -3.823 -4.836 1.236 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.423 -3.779 1.962 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.330 -3.107 -0.444 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.748 -2.832 0.325 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.996 -4.254 -0.716 1.00 0.00 H new ATOM 549 N ASN A 36 -6.395 -6.552 0.204 1.00 0.00 N ATOM 550 CA ASN A 36 -7.285 -7.665 -0.241 1.00 0.00 C ATOM 551 C ASN A 36 -8.054 -8.244 0.950 1.00 0.00 C ATOM 552 O ASN A 36 -9.234 -8.525 0.860 1.00 0.00 O ATOM 553 CB ASN A 36 -6.348 -8.721 -0.835 1.00 0.00 C ATOM 554 CG ASN A 36 -7.174 -9.808 -1.525 1.00 0.00 C ATOM 555 OD1 ASN A 36 -7.532 -10.795 -0.914 1.00 0.00 O ATOM 556 ND2 ASN A 36 -7.492 -9.668 -2.783 1.00 0.00 N ATOM 0 H ASN A 36 -5.404 -6.687 0.004 1.00 0.00 H new ATOM 0 HA ASN A 36 -8.027 -7.326 -0.964 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.668 -8.258 -1.550 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.734 -9.160 -0.049 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.041 -10.387 -3.253 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -7.191 -8.839 -3.296 1.00 0.00 H new ATOM 563 N ASP A 37 -7.390 -8.419 2.065 1.00 0.00 N ATOM 564 CA ASP A 37 -8.077 -8.978 3.271 1.00 0.00 C ATOM 565 C ASP A 37 -9.077 -7.960 3.823 1.00 0.00 C ATOM 566 O ASP A 37 -10.236 -8.267 4.030 1.00 0.00 O ATOM 567 CB ASP A 37 -6.962 -9.239 4.286 1.00 0.00 C ATOM 568 CG ASP A 37 -7.269 -10.521 5.063 1.00 0.00 C ATOM 569 OD1 ASP A 37 -7.511 -11.533 4.426 1.00 0.00 O ATOM 570 OD2 ASP A 37 -7.256 -10.468 6.282 1.00 0.00 O ATOM 0 H ASP A 37 -6.402 -8.199 2.193 1.00 0.00 H new ATOM 0 HA ASP A 37 -8.636 -9.886 3.043 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.004 -9.332 3.774 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.876 -8.397 4.973 1.00 0.00 H new ATOM 575 N ASN A 38 -8.635 -6.751 4.060 1.00 0.00 N ATOM 576 CA ASN A 38 -9.557 -5.703 4.597 1.00 0.00 C ATOM 577 C ASN A 38 -10.662 -5.410 3.580 1.00 0.00 C ATOM 578 O ASN A 38 -11.835 -5.416 3.906 1.00 0.00 O ATOM 579 CB ASN A 38 -8.684 -4.466 4.814 1.00 0.00 C ATOM 580 CG ASN A 38 -7.943 -4.591 6.147 1.00 0.00 C ATOM 581 OD1 ASN A 38 -8.558 -4.737 7.185 1.00 0.00 O ATOM 582 ND2 ASN A 38 -6.639 -4.541 6.162 1.00 0.00 N ATOM 0 H ASN A 38 -7.675 -6.444 3.905 1.00 0.00 H new ATOM 0 HA ASN A 38 -10.044 -6.017 5.520 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -7.970 -4.364 3.997 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -9.301 -3.567 4.812 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -6.136 -4.624 7.045 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -6.123 -4.418 5.291 1.00 0.00 H new ATOM 589 N GLY A 39 -10.294 -5.159 2.349 1.00 0.00 N ATOM 590 CA GLY A 39 -11.315 -4.870 1.301 1.00 0.00 C ATOM 591 C GLY A 39 -11.014 -3.521 0.645 1.00 0.00 C ATOM 592 O GLY A 39 -11.834 -2.623 0.656 1.00 0.00 O ATOM 0 H GLY A 39 -9.327 -5.142 2.025 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.312 -5.659 0.549 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.311 -4.856 1.744 1.00 0.00 H new ATOM 596 N ILE A 40 -9.846 -3.374 0.069 1.00 0.00 N ATOM 597 CA ILE A 40 -9.493 -2.083 -0.593 1.00 0.00 C ATOM 598 C ILE A 40 -9.067 -2.326 -2.044 1.00 0.00 C ATOM 599 O ILE A 40 -7.926 -2.114 -2.409 1.00 0.00 O ATOM 600 CB ILE A 40 -8.336 -1.505 0.234 1.00 0.00 C ATOM 601 CG1 ILE A 40 -8.832 -1.240 1.660 1.00 0.00 C ATOM 602 CG2 ILE A 40 -7.851 -0.187 -0.393 1.00 0.00 C ATOM 603 CD1 ILE A 40 -7.673 -0.762 2.537 1.00 0.00 C ATOM 0 H ILE A 40 -9.123 -4.093 0.029 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.338 -1.396 -0.630 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.509 -2.214 0.251 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -9.622 -0.489 1.645 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -9.264 -2.149 2.078 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -7.030 0.217 0.199 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.507 -0.373 -1.411 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -8.672 0.530 -0.413 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -8.035 -0.576 3.548 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -6.897 -1.527 2.564 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.260 0.159 2.124 1.00 0.00 H new ATOM 615 N ASP A 41 -9.985 -2.749 -2.876 1.00 0.00 N ATOM 616 CA ASP A 41 -9.651 -2.982 -4.312 1.00 0.00 C ATOM 617 C ASP A 41 -9.891 -1.687 -5.092 1.00 0.00 C ATOM 618 O ASP A 41 -10.615 -1.659 -6.068 1.00 0.00 O ATOM 619 CB ASP A 41 -10.611 -4.079 -4.774 1.00 0.00 C ATOM 620 CG ASP A 41 -10.221 -5.407 -4.122 1.00 0.00 C ATOM 621 OD1 ASP A 41 -9.165 -5.920 -4.455 1.00 0.00 O ATOM 622 OD2 ASP A 41 -10.985 -5.888 -3.301 1.00 0.00 O ATOM 0 H ASP A 41 -10.953 -2.943 -2.621 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.613 -3.275 -4.467 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -11.635 -3.817 -4.507 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -10.579 -4.171 -5.860 1.00 0.00 H new ATOM 627 N GLY A 42 -9.297 -0.612 -4.643 1.00 0.00 N ATOM 628 CA GLY A 42 -9.486 0.701 -5.318 1.00 0.00 C ATOM 629 C GLY A 42 -8.547 0.826 -6.512 1.00 0.00 C ATOM 630 O GLY A 42 -8.347 -0.109 -7.264 1.00 0.00 O ATOM 0 H GLY A 42 -8.683 -0.590 -3.829 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.520 0.801 -5.649 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.297 1.510 -4.613 1.00 0.00 H new ATOM 634 N GLU A 43 -7.964 1.984 -6.677 1.00 0.00 N ATOM 635 CA GLU A 43 -7.025 2.203 -7.803 1.00 0.00 C ATOM 636 C GLU A 43 -5.614 2.400 -7.255 1.00 0.00 C ATOM 637 O GLU A 43 -5.320 3.380 -6.596 1.00 0.00 O ATOM 638 CB GLU A 43 -7.530 3.455 -8.539 1.00 0.00 C ATOM 639 CG GLU A 43 -7.502 4.681 -7.610 1.00 0.00 C ATOM 640 CD GLU A 43 -8.849 5.409 -7.668 1.00 0.00 C ATOM 641 OE1 GLU A 43 -9.720 5.064 -6.886 1.00 0.00 O ATOM 642 OE2 GLU A 43 -8.984 6.298 -8.492 1.00 0.00 O ATOM 0 H GLU A 43 -8.103 2.792 -6.071 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.985 1.354 -8.486 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.910 3.643 -9.415 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.546 3.287 -8.897 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.291 4.369 -6.587 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.700 5.356 -7.909 1.00 0.00 H new ATOM 649 N TRP A 44 -4.751 1.452 -7.493 1.00 0.00 N ATOM 650 CA TRP A 44 -3.373 1.548 -6.960 1.00 0.00 C ATOM 651 C TRP A 44 -2.480 2.428 -7.826 1.00 0.00 C ATOM 652 O TRP A 44 -2.560 2.435 -9.039 1.00 0.00 O ATOM 653 CB TRP A 44 -2.855 0.117 -6.928 1.00 0.00 C ATOM 654 CG TRP A 44 -3.451 -0.562 -5.746 1.00 0.00 C ATOM 655 CD1 TRP A 44 -4.745 -0.939 -5.643 1.00 0.00 C ATOM 656 CD2 TRP A 44 -2.813 -0.927 -4.491 1.00 0.00 C ATOM 657 NE1 TRP A 44 -4.941 -1.519 -4.404 1.00 0.00 N ATOM 658 CE2 TRP A 44 -3.779 -1.534 -3.657 1.00 0.00 C ATOM 659 CE3 TRP A 44 -1.501 -0.794 -4.000 1.00 0.00 C ATOM 660 CZ2 TRP A 44 -3.458 -1.990 -2.382 1.00 0.00 C ATOM 661 CZ3 TRP A 44 -1.174 -1.255 -2.715 1.00 0.00 C ATOM 662 CH2 TRP A 44 -2.152 -1.851 -1.907 1.00 0.00 C ATOM 0 H TRP A 44 -4.947 0.612 -8.037 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.368 2.012 -5.974 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -3.126 -0.407 -7.845 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.767 0.107 -6.865 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -5.501 -0.809 -6.403 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.834 -1.891 -4.081 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.741 -0.335 -4.615 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.215 -2.449 -1.763 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.164 -1.150 -2.347 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -1.896 -2.202 -0.918 1.00 0.00 H new ATOM 673 N THR A 45 -1.613 3.152 -7.183 1.00 0.00 N ATOM 674 CA THR A 45 -0.661 4.036 -7.900 1.00 0.00 C ATOM 675 C THR A 45 0.569 4.217 -7.018 1.00 0.00 C ATOM 676 O THR A 45 0.460 4.472 -5.832 1.00 0.00 O ATOM 677 CB THR A 45 -1.388 5.364 -8.106 1.00 0.00 C ATOM 678 OG1 THR A 45 -2.168 5.666 -6.958 1.00 0.00 O ATOM 679 CG2 THR A 45 -2.298 5.264 -9.331 1.00 0.00 C ATOM 0 H THR A 45 -1.523 3.168 -6.167 1.00 0.00 H new ATOM 0 HA THR A 45 -0.340 3.630 -8.859 1.00 0.00 H new ATOM 0 HB THR A 45 -0.655 6.156 -8.262 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.632 6.519 -7.093 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.816 6.212 -9.477 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.698 5.039 -10.213 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.029 4.470 -9.177 1.00 0.00 H new ATOM 687 N TYR A 46 1.731 4.056 -7.577 1.00 0.00 N ATOM 688 CA TYR A 46 2.977 4.181 -6.770 1.00 0.00 C ATOM 689 C TYR A 46 3.679 5.512 -7.082 1.00 0.00 C ATOM 690 O TYR A 46 3.916 5.847 -8.227 1.00 0.00 O ATOM 691 CB TYR A 46 3.811 2.961 -7.207 1.00 0.00 C ATOM 692 CG TYR A 46 5.265 3.091 -6.796 1.00 0.00 C ATOM 693 CD1 TYR A 46 5.691 2.632 -5.544 1.00 0.00 C ATOM 694 CD2 TYR A 46 6.187 3.654 -7.685 1.00 0.00 C ATOM 695 CE1 TYR A 46 7.038 2.739 -5.181 1.00 0.00 C ATOM 696 CE2 TYR A 46 7.534 3.758 -7.325 1.00 0.00 C ATOM 697 CZ TYR A 46 7.961 3.302 -6.073 1.00 0.00 C ATOM 698 OH TYR A 46 9.291 3.401 -5.723 1.00 0.00 O ATOM 0 H TYR A 46 1.875 3.842 -8.564 1.00 0.00 H new ATOM 0 HA TYR A 46 2.808 4.191 -5.693 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.389 2.057 -6.767 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.749 2.848 -8.289 1.00 0.00 H new ATOM 0 HD1 TYR A 46 4.980 2.195 -4.858 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.858 4.009 -8.651 1.00 0.00 H new ATOM 0 HE1 TYR A 46 7.366 2.388 -4.214 1.00 0.00 H new ATOM 0 HE2 TYR A 46 8.245 4.190 -8.013 1.00 0.00 H new ATOM 0 HH TYR A 46 9.792 3.814 -6.457 1.00 0.00 H new ATOM 708 N ASP A 47 4.012 6.262 -6.063 1.00 0.00 N ATOM 709 CA ASP A 47 4.702 7.568 -6.278 1.00 0.00 C ATOM 710 C ASP A 47 6.197 7.424 -5.985 1.00 0.00 C ATOM 711 O ASP A 47 6.592 7.075 -4.887 1.00 0.00 O ATOM 712 CB ASP A 47 4.050 8.529 -5.284 1.00 0.00 C ATOM 713 CG ASP A 47 2.623 8.843 -5.738 1.00 0.00 C ATOM 714 OD1 ASP A 47 2.410 8.934 -6.936 1.00 0.00 O ATOM 715 OD2 ASP A 47 1.768 8.988 -4.880 1.00 0.00 O ATOM 0 H ASP A 47 3.835 6.024 -5.087 1.00 0.00 H new ATOM 0 HA ASP A 47 4.610 7.923 -7.305 1.00 0.00 H new ATOM 0 HB2 ASP A 47 4.037 8.085 -4.288 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.632 9.448 -5.216 1.00 0.00 H new ATOM 720 N ASP A 48 7.027 7.690 -6.961 1.00 0.00 N ATOM 721 CA ASP A 48 8.503 7.572 -6.751 1.00 0.00 C ATOM 722 C ASP A 48 9.020 8.724 -5.880 1.00 0.00 C ATOM 723 O ASP A 48 10.083 8.636 -5.296 1.00 0.00 O ATOM 724 CB ASP A 48 9.113 7.646 -8.153 1.00 0.00 C ATOM 725 CG ASP A 48 10.520 7.048 -8.132 1.00 0.00 C ATOM 726 OD1 ASP A 48 10.635 5.863 -7.862 1.00 0.00 O ATOM 727 OD2 ASP A 48 11.460 7.783 -8.386 1.00 0.00 O ATOM 0 H ASP A 48 6.746 7.984 -7.896 1.00 0.00 H new ATOM 0 HA ASP A 48 8.768 6.648 -6.237 1.00 0.00 H new ATOM 0 HB2 ASP A 48 8.487 7.104 -8.862 1.00 0.00 H new ATOM 0 HB3 ASP A 48 9.152 8.682 -8.489 1.00 0.00 H new ATOM 732 N ALA A 49 8.279 9.805 -5.790 1.00 0.00 N ATOM 733 CA ALA A 49 8.727 10.967 -4.960 1.00 0.00 C ATOM 734 C ALA A 49 9.051 10.523 -3.529 1.00 0.00 C ATOM 735 O ALA A 49 10.022 10.961 -2.940 1.00 0.00 O ATOM 736 CB ALA A 49 7.546 11.940 -4.959 1.00 0.00 C ATOM 0 H ALA A 49 7.381 9.931 -6.258 1.00 0.00 H new ATOM 0 HA ALA A 49 9.634 11.421 -5.360 1.00 0.00 H new ATOM 0 HB1 ALA A 49 7.800 12.820 -4.368 1.00 0.00 H new ATOM 0 HB2 ALA A 49 7.322 12.242 -5.982 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.673 11.452 -4.526 1.00 0.00 H new ATOM 742 N THR A 50 8.243 9.658 -2.970 1.00 0.00 N ATOM 743 CA THR A 50 8.497 9.181 -1.576 1.00 0.00 C ATOM 744 C THR A 50 8.092 7.708 -1.423 1.00 0.00 C ATOM 745 O THR A 50 7.907 7.224 -0.323 1.00 0.00 O ATOM 746 CB THR A 50 7.621 10.069 -0.690 1.00 0.00 C ATOM 747 OG1 THR A 50 6.261 9.920 -1.072 1.00 0.00 O ATOM 748 CG2 THR A 50 8.041 11.532 -0.849 1.00 0.00 C ATOM 0 H THR A 50 7.418 9.261 -3.419 1.00 0.00 H new ATOM 0 HA THR A 50 9.552 9.244 -1.310 1.00 0.00 H new ATOM 0 HB THR A 50 7.742 9.773 0.352 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.698 10.487 -0.504 1.00 0.00 H new ATOM 0 HG21 THR A 50 7.415 12.161 -0.216 1.00 0.00 H new ATOM 0 HG22 THR A 50 9.084 11.645 -0.554 1.00 0.00 H new ATOM 0 HG23 THR A 50 7.924 11.833 -1.890 1.00 0.00 H new ATOM 756 N LYS A 51 7.953 6.988 -2.516 1.00 0.00 N ATOM 757 CA LYS A 51 7.561 5.540 -2.438 1.00 0.00 C ATOM 758 C LYS A 51 6.310 5.361 -1.569 1.00 0.00 C ATOM 759 O LYS A 51 6.402 5.226 -0.363 1.00 0.00 O ATOM 760 CB LYS A 51 8.762 4.830 -1.797 1.00 0.00 C ATOM 761 CG LYS A 51 9.465 3.960 -2.842 1.00 0.00 C ATOM 762 CD LYS A 51 10.596 4.759 -3.508 1.00 0.00 C ATOM 763 CE LYS A 51 11.888 3.936 -3.502 1.00 0.00 C ATOM 764 NZ LYS A 51 11.694 2.908 -4.561 1.00 0.00 N ATOM 0 H LYS A 51 8.095 7.343 -3.462 1.00 0.00 H new ATOM 0 HA LYS A 51 7.321 5.134 -3.421 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.458 5.565 -1.394 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.429 4.214 -0.961 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.869 3.064 -2.371 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.749 3.629 -3.594 1.00 0.00 H new ATOM 0 HD2 LYS A 51 10.320 5.012 -4.532 1.00 0.00 H new ATOM 0 HD3 LYS A 51 10.750 5.699 -2.978 1.00 0.00 H new ATOM 0 HE2 LYS A 51 12.755 4.561 -3.713 1.00 0.00 H new ATOM 0 HE3 LYS A 51 12.057 3.474 -2.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 11.722 1.960 -4.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 10.773 3.054 -5.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 12.452 2.991 -5.268 1.00 0.00 H new ATOM 778 N THR A 52 5.147 5.357 -2.171 1.00 0.00 N ATOM 779 CA THR A 52 3.899 5.187 -1.370 1.00 0.00 C ATOM 780 C THR A 52 2.753 4.656 -2.237 1.00 0.00 C ATOM 781 O THR A 52 2.179 5.380 -3.030 1.00 0.00 O ATOM 782 CB THR A 52 3.570 6.588 -0.852 1.00 0.00 C ATOM 783 OG1 THR A 52 4.708 7.127 -0.194 1.00 0.00 O ATOM 784 CG2 THR A 52 2.399 6.510 0.129 1.00 0.00 C ATOM 0 H THR A 52 5.009 5.463 -3.176 1.00 0.00 H new ATOM 0 HA THR A 52 4.033 4.466 -0.564 1.00 0.00 H new ATOM 0 HB THR A 52 3.296 7.230 -1.689 1.00 0.00 H new ATOM 0 HG1 THR A 52 5.269 6.396 0.141 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.166 7.509 0.497 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.527 6.097 -0.378 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.669 5.868 0.968 1.00 0.00 H new ATOM 792 N PHE A 53 2.401 3.404 -2.073 1.00 0.00 N ATOM 793 CA PHE A 53 1.271 2.829 -2.868 1.00 0.00 C ATOM 794 C PHE A 53 -0.021 3.556 -2.490 1.00 0.00 C ATOM 795 O PHE A 53 -0.345 3.684 -1.324 1.00 0.00 O ATOM 796 CB PHE A 53 1.197 1.355 -2.466 1.00 0.00 C ATOM 797 CG PHE A 53 2.416 0.629 -2.983 1.00 0.00 C ATOM 798 CD1 PHE A 53 3.569 0.546 -2.193 1.00 0.00 C ATOM 799 CD2 PHE A 53 2.391 0.039 -4.251 1.00 0.00 C ATOM 800 CE1 PHE A 53 4.697 -0.129 -2.672 1.00 0.00 C ATOM 801 CE2 PHE A 53 3.520 -0.636 -4.731 1.00 0.00 C ATOM 802 CZ PHE A 53 4.673 -0.720 -3.942 1.00 0.00 C ATOM 0 H PHE A 53 2.847 2.756 -1.424 1.00 0.00 H new ATOM 0 HA PHE A 53 1.413 2.937 -3.943 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.140 1.266 -1.381 1.00 0.00 H new ATOM 0 HB3 PHE A 53 0.292 0.902 -2.871 1.00 0.00 H new ATOM 0 HD1 PHE A 53 3.588 1.003 -1.215 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.501 0.104 -4.860 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.586 -0.194 -2.063 1.00 0.00 H new ATOM 0 HE2 PHE A 53 3.501 -1.092 -5.710 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.544 -1.240 -4.312 1.00 0.00 H new ATOM 812 N THR A 54 -0.741 4.065 -3.456 1.00 0.00 N ATOM 813 CA THR A 54 -1.993 4.822 -3.129 1.00 0.00 C ATOM 814 C THR A 54 -3.256 4.152 -3.701 1.00 0.00 C ATOM 815 O THR A 54 -3.547 4.269 -4.877 1.00 0.00 O ATOM 816 CB THR A 54 -1.774 6.198 -3.773 1.00 0.00 C ATOM 817 OG1 THR A 54 -0.606 6.790 -3.222 1.00 0.00 O ATOM 818 CG2 THR A 54 -2.977 7.110 -3.510 1.00 0.00 C ATOM 0 H THR A 54 -0.522 3.992 -4.449 1.00 0.00 H new ATOM 0 HA THR A 54 -2.161 4.868 -2.053 1.00 0.00 H new ATOM 0 HB THR A 54 -1.658 6.071 -4.849 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.460 7.669 -3.631 1.00 0.00 H new ATOM 0 HG21 THR A 54 -2.805 8.082 -3.973 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.875 6.659 -3.934 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.108 7.239 -2.436 1.00 0.00 H new ATOM 826 N VAL A 55 -4.034 3.494 -2.864 1.00 0.00 N ATOM 827 CA VAL A 55 -5.300 2.873 -3.347 1.00 0.00 C ATOM 828 C VAL A 55 -6.491 3.718 -2.871 1.00 0.00 C ATOM 829 O VAL A 55 -6.352 4.579 -2.021 1.00 0.00 O ATOM 830 CB VAL A 55 -5.369 1.447 -2.763 1.00 0.00 C ATOM 831 CG1 VAL A 55 -5.526 1.487 -1.245 1.00 0.00 C ATOM 832 CG2 VAL A 55 -6.574 0.716 -3.360 1.00 0.00 C ATOM 0 H VAL A 55 -3.840 3.365 -1.871 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.331 2.828 -4.436 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.443 0.929 -3.010 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.572 0.469 -0.857 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -4.674 2.005 -0.805 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -6.444 2.015 -0.988 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.627 -0.293 -2.950 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -7.487 1.257 -3.112 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.467 0.662 -4.443 1.00 0.00 H new ATOM 842 N THR A 56 -7.650 3.471 -3.413 1.00 0.00 N ATOM 843 CA THR A 56 -8.859 4.246 -3.017 1.00 0.00 C ATOM 844 C THR A 56 -10.121 3.474 -3.415 1.00 0.00 C ATOM 845 O THR A 56 -10.450 3.371 -4.583 1.00 0.00 O ATOM 846 CB THR A 56 -8.745 5.544 -3.816 1.00 0.00 C ATOM 847 OG1 THR A 56 -7.560 6.229 -3.434 1.00 0.00 O ATOM 848 CG2 THR A 56 -9.959 6.442 -3.554 1.00 0.00 C ATOM 0 H THR A 56 -7.813 2.756 -4.122 1.00 0.00 H new ATOM 0 HA THR A 56 -8.923 4.425 -1.944 1.00 0.00 H new ATOM 0 HB THR A 56 -8.709 5.303 -4.878 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.484 7.061 -3.946 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.862 7.362 -4.130 1.00 0.00 H new ATOM 0 HG22 THR A 56 -10.868 5.921 -3.853 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.011 6.683 -2.492 1.00 0.00 H new ATOM 856 N GLU A 57 -10.824 2.929 -2.454 1.00 0.00 N ATOM 857 CA GLU A 57 -12.065 2.159 -2.772 1.00 0.00 C ATOM 858 C GLU A 57 -13.218 3.119 -3.081 1.00 0.00 C ATOM 859 O GLU A 57 -14.349 2.770 -2.785 1.00 0.00 O ATOM 860 CB GLU A 57 -12.366 1.344 -1.510 1.00 0.00 C ATOM 861 CG GLU A 57 -12.810 -0.067 -1.902 1.00 0.00 C ATOM 862 CD GLU A 57 -14.177 -0.001 -2.587 1.00 0.00 C ATOM 863 OE1 GLU A 57 -15.097 0.521 -1.981 1.00 0.00 O ATOM 864 OE2 GLU A 57 -14.279 -0.475 -3.707 1.00 0.00 O ATOM 865 OXT GLU A 57 -12.949 4.185 -3.609 1.00 0.00 O ATOM 0 H GLU A 57 -10.592 2.984 -1.462 1.00 0.00 H new ATOM 0 HA GLU A 57 -11.940 1.520 -3.646 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -11.480 1.294 -0.877 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -13.147 1.833 -0.927 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -12.077 -0.517 -2.572 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -12.865 -0.701 -1.017 1.00 0.00 H new TER 872 GLU A 57