USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 344 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 10 TYR OH : rot 180:sc=-0.000363 USER MOD Set 1.2: A 14 LYS NZ :NH3+ 134:sc= -2.09 (180deg=-5.48!) USER MOD Single : A 1 VAL N :NH3+ -114:sc= -1.05 (180deg=-1.31) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -42:sc= 0.926 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -3.48! C(o=-3.5!,f=-3.2!) USER MOD Single : A 24 THR OG1 : rot -123:sc= -0.597 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -3.55! C(o=-3.6!,f=-7.9!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -4.607 -13.863 3.848 1.00 0.00 N ATOM 2 CA VAL A 1 -4.021 -12.668 4.502 1.00 0.00 C ATOM 3 C VAL A 1 -4.217 -11.444 3.625 1.00 0.00 C ATOM 4 O VAL A 1 -5.017 -11.452 2.710 1.00 0.00 O ATOM 5 CB VAL A 1 -2.515 -12.880 4.723 1.00 0.00 C ATOM 6 CG1 VAL A 1 -2.309 -14.083 5.646 1.00 0.00 C ATOM 7 CG2 VAL A 1 -1.842 -13.157 3.377 1.00 0.00 C ATOM 0 H1 VAL A 1 -5.415 -14.204 4.407 1.00 0.00 H new ATOM 0 H2 VAL A 1 -4.930 -13.612 2.892 1.00 0.00 H new ATOM 0 H3 VAL A 1 -3.888 -14.612 3.786 1.00 0.00 H new ATOM 0 HA VAL A 1 -4.520 -12.517 5.459 1.00 0.00 H new ATOM 0 HB VAL A 1 -2.079 -11.989 5.175 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -1.242 -14.239 5.807 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -2.797 -13.896 6.602 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -2.741 -14.972 5.187 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -0.773 -13.308 3.529 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -2.275 -14.052 2.931 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -1.997 -12.308 2.711 1.00 0.00 H new ATOM 19 N ILE A 2 -3.484 -10.410 3.920 1.00 0.00 N ATOM 20 CA ILE A 2 -3.615 -9.172 3.109 1.00 0.00 C ATOM 21 C ILE A 2 -3.031 -9.376 1.713 1.00 0.00 C ATOM 22 O ILE A 2 -2.620 -10.463 1.354 1.00 0.00 O ATOM 23 CB ILE A 2 -2.869 -7.979 3.824 1.00 0.00 C ATOM 24 CG1 ILE A 2 -1.857 -8.486 4.857 1.00 0.00 C ATOM 25 CG2 ILE A 2 -3.911 -7.120 4.569 1.00 0.00 C ATOM 26 CD1 ILE A 2 -0.742 -9.270 4.147 1.00 0.00 C ATOM 0 H ILE A 2 -2.806 -10.368 4.681 1.00 0.00 H new ATOM 0 HA ILE A 2 -4.675 -8.935 3.014 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.341 -7.406 3.062 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.431 -7.646 5.406 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.356 -9.124 5.587 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.409 -6.291 5.068 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.637 -6.729 3.856 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.425 -7.732 5.310 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.024 -9.629 4.884 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.175 -10.119 3.618 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.236 -8.618 3.435 1.00 0.00 H new ATOM 38 N ALA A 3 -3.007 -8.318 0.955 1.00 0.00 N ATOM 39 CA ALA A 3 -2.460 -8.409 -0.423 1.00 0.00 C ATOM 40 C ALA A 3 -1.051 -8.993 -0.426 1.00 0.00 C ATOM 41 O ALA A 3 -0.134 -8.419 0.133 1.00 0.00 O ATOM 42 CB ALA A 3 -2.415 -6.996 -1.019 1.00 0.00 C ATOM 0 H ALA A 3 -3.342 -7.395 1.231 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.101 -9.066 -1.012 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.016 -7.041 -2.032 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -3.422 -6.579 -1.044 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.775 -6.362 -0.405 1.00 0.00 H new ATOM 48 N MET A 4 -0.912 -10.138 -1.065 1.00 0.00 N ATOM 49 CA MET A 4 0.424 -10.816 -1.143 1.00 0.00 C ATOM 50 C MET A 4 1.010 -10.963 -2.598 1.00 0.00 C ATOM 51 O MET A 4 2.175 -11.279 -2.731 1.00 0.00 O ATOM 52 CB MET A 4 0.283 -12.230 -0.524 1.00 0.00 C ATOM 53 CG MET A 4 -0.893 -12.986 -1.163 1.00 0.00 C ATOM 54 SD MET A 4 -0.697 -13.549 -2.876 1.00 0.00 S ATOM 55 CE MET A 4 -1.861 -14.938 -2.796 1.00 0.00 C ATOM 0 H MET A 4 -1.671 -10.631 -1.536 1.00 0.00 H new ATOM 0 HA MET A 4 1.124 -10.180 -0.601 1.00 0.00 H new ATOM 0 HB2 MET A 4 1.206 -12.791 -0.671 1.00 0.00 H new ATOM 0 HB3 MET A 4 0.128 -12.148 0.552 1.00 0.00 H new ATOM 0 HG2 MET A 4 -1.107 -13.858 -0.545 1.00 0.00 H new ATOM 0 HG3 MET A 4 -1.771 -12.341 -1.120 1.00 0.00 H new ATOM 0 HE1 MET A 4 -1.898 -15.438 -3.764 1.00 0.00 H new ATOM 0 HE2 MET A 4 -1.532 -15.645 -2.035 1.00 0.00 H new ATOM 0 HE3 MET A 4 -2.854 -14.567 -2.541 1.00 0.00 H new ATOM 65 N PRO A 5 0.215 -10.745 -3.678 1.00 0.00 N ATOM 66 CA PRO A 5 0.770 -10.884 -5.030 1.00 0.00 C ATOM 67 C PRO A 5 1.750 -9.738 -5.340 1.00 0.00 C ATOM 68 O PRO A 5 1.412 -8.788 -6.015 1.00 0.00 O ATOM 69 CB PRO A 5 -0.468 -10.832 -5.983 1.00 0.00 C ATOM 70 CG PRO A 5 -1.694 -10.403 -5.112 1.00 0.00 C ATOM 71 CD PRO A 5 -1.218 -10.381 -3.633 1.00 0.00 C ATOM 0 HA PRO A 5 1.335 -11.809 -5.146 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.302 -10.122 -6.793 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.642 -11.805 -6.443 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.057 -9.421 -5.415 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.521 -11.101 -5.240 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.360 -9.396 -3.189 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.784 -11.088 -3.027 1.00 0.00 H new ATOM 79 N SER A 6 2.945 -9.856 -4.833 1.00 0.00 N ATOM 80 CA SER A 6 3.950 -8.795 -5.085 1.00 0.00 C ATOM 81 C SER A 6 3.427 -7.425 -4.665 1.00 0.00 C ATOM 82 O SER A 6 4.014 -6.413 -4.993 1.00 0.00 O ATOM 83 CB SER A 6 4.256 -8.766 -6.591 1.00 0.00 C ATOM 84 OG SER A 6 5.395 -7.925 -6.698 1.00 0.00 O ATOM 0 H SER A 6 3.265 -10.636 -4.259 1.00 0.00 H new ATOM 0 HA SER A 6 4.845 -9.015 -4.503 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.461 -9.765 -6.975 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.415 -8.372 -7.161 1.00 0.00 H new ATOM 0 HG SER A 6 5.284 -7.147 -6.112 1.00 0.00 H new ATOM 90 N VAL A 7 2.331 -7.411 -3.948 1.00 0.00 N ATOM 91 CA VAL A 7 1.768 -6.103 -3.506 1.00 0.00 C ATOM 92 C VAL A 7 2.480 -5.608 -2.253 1.00 0.00 C ATOM 93 O VAL A 7 3.138 -4.585 -2.272 1.00 0.00 O ATOM 94 CB VAL A 7 0.274 -6.293 -3.178 1.00 0.00 C ATOM 95 CG1 VAL A 7 -0.287 -4.975 -2.624 1.00 0.00 C ATOM 96 CG2 VAL A 7 -0.481 -6.669 -4.457 1.00 0.00 C ATOM 0 H VAL A 7 1.810 -8.237 -3.654 1.00 0.00 H new ATOM 0 HA VAL A 7 1.902 -5.373 -4.304 1.00 0.00 H new ATOM 0 HB VAL A 7 0.154 -7.085 -2.439 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.344 -5.100 -2.389 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.256 -4.700 -1.720 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.172 -4.188 -3.370 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.538 -6.804 -4.229 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.368 -5.874 -5.194 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.075 -7.597 -4.860 1.00 0.00 H new ATOM 106 N ARG A 8 2.333 -6.337 -1.182 1.00 0.00 N ATOM 107 CA ARG A 8 2.996 -5.916 0.074 1.00 0.00 C ATOM 108 C ARG A 8 4.507 -5.880 -0.093 1.00 0.00 C ATOM 109 O ARG A 8 5.183 -5.105 0.552 1.00 0.00 O ATOM 110 CB ARG A 8 2.644 -6.925 1.178 1.00 0.00 C ATOM 111 CG ARG A 8 3.209 -6.421 2.515 1.00 0.00 C ATOM 112 CD ARG A 8 2.519 -7.159 3.666 1.00 0.00 C ATOM 113 NE ARG A 8 3.243 -6.860 4.935 1.00 0.00 N ATOM 114 CZ ARG A 8 2.812 -7.374 6.053 1.00 0.00 C ATOM 115 NH1 ARG A 8 1.597 -7.103 6.442 1.00 0.00 N ATOM 116 NH2 ARG A 8 3.611 -8.138 6.745 1.00 0.00 N ATOM 0 H ARG A 8 1.787 -7.197 -1.126 1.00 0.00 H new ATOM 0 HA ARG A 8 2.650 -4.916 0.335 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.563 -7.045 1.247 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.059 -7.904 0.939 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.285 -6.588 2.554 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.049 -5.347 2.609 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.478 -6.846 3.744 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.516 -8.233 3.478 1.00 0.00 H new ATOM 0 HE ARG A 8 4.067 -6.259 4.928 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.003 -6.499 5.875 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.241 -7.495 7.314 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.556 -8.325 6.409 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.291 -8.549 7.622 1.00 0.00 H new ATOM 130 N LYS A 9 5.014 -6.717 -0.955 1.00 0.00 N ATOM 131 CA LYS A 9 6.471 -6.735 -1.168 1.00 0.00 C ATOM 132 C LYS A 9 6.941 -5.374 -1.640 1.00 0.00 C ATOM 133 O LYS A 9 7.923 -4.851 -1.161 1.00 0.00 O ATOM 134 CB LYS A 9 6.777 -7.774 -2.250 1.00 0.00 C ATOM 135 CG LYS A 9 6.117 -9.111 -1.881 1.00 0.00 C ATOM 136 CD LYS A 9 6.566 -9.544 -0.472 1.00 0.00 C ATOM 137 CE LYS A 9 6.350 -11.054 -0.311 1.00 0.00 C ATOM 138 NZ LYS A 9 6.673 -11.481 1.079 1.00 0.00 N ATOM 0 H LYS A 9 4.479 -7.382 -1.514 1.00 0.00 H new ATOM 0 HA LYS A 9 6.982 -6.982 -0.237 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.407 -7.428 -3.215 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.855 -7.904 -2.349 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.032 -9.012 -1.912 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.389 -9.875 -2.610 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.617 -9.298 -0.321 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.000 -9.002 0.285 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.316 -11.306 -0.544 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.978 -11.595 -1.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.522 -12.506 1.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.667 -11.258 1.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.056 -10.978 1.749 1.00 0.00 H new ATOM 152 N TYR A 10 6.230 -4.824 -2.577 1.00 0.00 N ATOM 153 CA TYR A 10 6.614 -3.501 -3.090 1.00 0.00 C ATOM 154 C TYR A 10 6.703 -2.521 -1.923 1.00 0.00 C ATOM 155 O TYR A 10 7.646 -1.768 -1.800 1.00 0.00 O ATOM 156 CB TYR A 10 5.516 -3.067 -4.084 1.00 0.00 C ATOM 157 CG TYR A 10 5.527 -1.558 -4.260 1.00 0.00 C ATOM 158 CD1 TYR A 10 4.804 -0.765 -3.405 1.00 0.00 C ATOM 159 CD2 TYR A 10 6.232 -0.978 -5.285 1.00 0.00 C ATOM 160 CE1 TYR A 10 4.776 0.590 -3.571 1.00 0.00 C ATOM 161 CE2 TYR A 10 6.209 0.388 -5.459 1.00 0.00 C ATOM 162 CZ TYR A 10 5.479 1.186 -4.603 1.00 0.00 C ATOM 163 OH TYR A 10 5.452 2.556 -4.772 1.00 0.00 O ATOM 0 H TYR A 10 5.402 -5.238 -3.005 1.00 0.00 H new ATOM 0 HA TYR A 10 7.583 -3.526 -3.588 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.675 -3.553 -5.047 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.540 -3.390 -3.722 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.252 -1.216 -2.594 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.808 -1.596 -5.958 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.201 1.201 -2.892 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.765 0.836 -6.269 1.00 0.00 H new ATOM 0 HH TYR A 10 6.002 2.801 -5.545 1.00 0.00 H new ATOM 173 N ALA A 11 5.711 -2.555 -1.099 1.00 0.00 N ATOM 174 CA ALA A 11 5.687 -1.657 0.069 1.00 0.00 C ATOM 175 C ALA A 11 7.011 -1.716 0.814 1.00 0.00 C ATOM 176 O ALA A 11 7.572 -0.706 1.186 1.00 0.00 O ATOM 177 CB ALA A 11 4.560 -2.133 1.014 1.00 0.00 C ATOM 0 H ALA A 11 4.905 -3.174 -1.185 1.00 0.00 H new ATOM 0 HA ALA A 11 5.518 -0.632 -0.262 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.520 -1.484 1.889 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.605 -2.094 0.490 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.759 -3.157 1.331 1.00 0.00 H new ATOM 183 N ARG A 12 7.475 -2.909 1.013 1.00 0.00 N ATOM 184 CA ARG A 12 8.759 -3.089 1.732 1.00 0.00 C ATOM 185 C ARG A 12 9.922 -2.483 0.956 1.00 0.00 C ATOM 186 O ARG A 12 10.742 -1.780 1.509 1.00 0.00 O ATOM 187 CB ARG A 12 9.019 -4.597 1.907 1.00 0.00 C ATOM 188 CG ARG A 12 8.052 -5.153 2.954 1.00 0.00 C ATOM 189 CD ARG A 12 8.377 -6.628 3.207 1.00 0.00 C ATOM 190 NE ARG A 12 7.699 -7.064 4.460 1.00 0.00 N ATOM 191 CZ ARG A 12 8.087 -6.571 5.603 1.00 0.00 C ATOM 192 NH1 ARG A 12 9.355 -6.317 5.783 1.00 0.00 N ATOM 193 NH2 ARG A 12 7.196 -6.357 6.532 1.00 0.00 N ATOM 0 H ARG A 12 7.021 -3.770 0.709 1.00 0.00 H new ATOM 0 HA ARG A 12 8.687 -2.585 2.696 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.884 -5.115 0.957 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.049 -4.767 2.219 1.00 0.00 H new ATOM 0 HG2 ARG A 12 8.135 -4.586 3.881 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.024 -5.049 2.608 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.044 -7.237 2.367 1.00 0.00 H new ATOM 0 HD3 ARG A 12 9.455 -6.767 3.294 1.00 0.00 H new ATOM 0 HE ARG A 12 6.938 -7.742 4.424 1.00 0.00 H new ATOM 0 HH11 ARG A 12 10.024 -6.504 5.036 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.677 -5.931 6.671 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.215 -6.575 6.358 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.481 -5.972 7.433 1.00 0.00 H new ATOM 207 N GLU A 13 9.968 -2.763 -0.317 1.00 0.00 N ATOM 208 CA GLU A 13 11.070 -2.210 -1.145 1.00 0.00 C ATOM 209 C GLU A 13 11.247 -0.711 -0.906 1.00 0.00 C ATOM 210 O GLU A 13 12.349 -0.245 -0.688 1.00 0.00 O ATOM 211 CB GLU A 13 10.735 -2.447 -2.628 1.00 0.00 C ATOM 212 CG GLU A 13 10.934 -3.928 -2.955 1.00 0.00 C ATOM 213 CD GLU A 13 10.496 -4.190 -4.396 1.00 0.00 C ATOM 214 OE1 GLU A 13 10.562 -3.244 -5.163 1.00 0.00 O ATOM 215 OE2 GLU A 13 10.119 -5.323 -4.649 1.00 0.00 O ATOM 0 H GLU A 13 9.295 -3.346 -0.814 1.00 0.00 H new ATOM 0 HA GLU A 13 11.999 -2.710 -0.870 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.706 -2.152 -2.833 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.375 -1.833 -3.261 1.00 0.00 H new ATOM 0 HG2 GLU A 13 11.981 -4.204 -2.825 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.354 -4.545 -2.269 1.00 0.00 H new ATOM 222 N LYS A 14 10.162 0.023 -0.952 1.00 0.00 N ATOM 223 CA LYS A 14 10.267 1.497 -0.730 1.00 0.00 C ATOM 224 C LYS A 14 10.278 1.831 0.762 1.00 0.00 C ATOM 225 O LYS A 14 10.921 2.772 1.183 1.00 0.00 O ATOM 226 CB LYS A 14 9.052 2.184 -1.389 1.00 0.00 C ATOM 227 CG LYS A 14 7.756 1.722 -0.709 1.00 0.00 C ATOM 228 CD LYS A 14 6.566 2.343 -1.444 1.00 0.00 C ATOM 229 CE LYS A 14 6.619 3.882 -1.345 1.00 0.00 C ATOM 230 NZ LYS A 14 7.337 4.450 -2.520 1.00 0.00 N ATOM 0 H LYS A 14 9.222 -0.329 -1.131 1.00 0.00 H new ATOM 0 HA LYS A 14 11.200 1.851 -1.169 1.00 0.00 H new ATOM 0 HB2 LYS A 14 9.148 3.267 -1.309 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.020 1.944 -2.452 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.686 0.634 -0.729 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.751 2.023 0.339 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.577 2.039 -2.491 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.633 1.976 -1.015 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.608 4.285 -1.298 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.123 4.177 -0.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.798 5.254 -2.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.281 4.773 -2.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.434 3.720 -3.254 1.00 0.00 H new ATOM 244 N GLY A 15 9.564 1.048 1.536 1.00 0.00 N ATOM 245 CA GLY A 15 9.517 1.303 3.018 1.00 0.00 C ATOM 246 C GLY A 15 8.225 2.041 3.398 1.00 0.00 C ATOM 247 O GLY A 15 8.245 3.218 3.700 1.00 0.00 O ATOM 0 H GLY A 15 9.016 0.251 1.213 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.574 0.357 3.557 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.382 1.894 3.318 1.00 0.00 H new ATOM 251 N VAL A 16 7.124 1.326 3.376 1.00 0.00 N ATOM 252 CA VAL A 16 5.814 1.957 3.732 1.00 0.00 C ATOM 253 C VAL A 16 4.901 0.932 4.414 1.00 0.00 C ATOM 254 O VAL A 16 4.721 -0.163 3.919 1.00 0.00 O ATOM 255 CB VAL A 16 5.139 2.452 2.420 1.00 0.00 C ATOM 256 CG1 VAL A 16 3.639 2.715 2.659 1.00 0.00 C ATOM 257 CG2 VAL A 16 5.796 3.759 1.975 1.00 0.00 C ATOM 0 H VAL A 16 7.077 0.338 3.128 1.00 0.00 H new ATOM 0 HA VAL A 16 5.980 2.789 4.417 1.00 0.00 H new ATOM 0 HB VAL A 16 5.258 1.686 1.654 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.178 3.061 1.734 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.155 1.794 2.983 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.521 3.477 3.430 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.325 4.108 1.056 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.674 4.511 2.754 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.858 3.590 1.797 1.00 0.00 H new ATOM 267 N ASP A 17 4.346 1.310 5.533 1.00 0.00 N ATOM 268 CA ASP A 17 3.449 0.373 6.250 1.00 0.00 C ATOM 269 C ASP A 17 2.093 0.308 5.552 1.00 0.00 C ATOM 270 O ASP A 17 1.279 1.199 5.683 1.00 0.00 O ATOM 271 CB ASP A 17 3.253 0.888 7.683 1.00 0.00 C ATOM 272 CG ASP A 17 2.546 -0.185 8.513 1.00 0.00 C ATOM 273 OD1 ASP A 17 1.770 -0.910 7.913 1.00 0.00 O ATOM 274 OD2 ASP A 17 2.822 -0.220 9.702 1.00 0.00 O ATOM 0 H ASP A 17 4.476 2.220 5.975 1.00 0.00 H new ATOM 0 HA ASP A 17 3.891 -0.623 6.258 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.217 1.133 8.129 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.664 1.805 7.675 1.00 0.00 H new ATOM 279 N ILE A 18 1.880 -0.751 4.820 1.00 0.00 N ATOM 280 CA ILE A 18 0.589 -0.909 4.096 1.00 0.00 C ATOM 281 C ILE A 18 -0.599 -0.497 4.963 1.00 0.00 C ATOM 282 O ILE A 18 -1.513 0.162 4.511 1.00 0.00 O ATOM 283 CB ILE A 18 0.456 -2.396 3.697 1.00 0.00 C ATOM 284 CG1 ILE A 18 -0.575 -2.545 2.576 1.00 0.00 C ATOM 285 CG2 ILE A 18 -0.007 -3.241 4.915 1.00 0.00 C ATOM 286 CD1 ILE A 18 -0.555 -3.984 2.040 1.00 0.00 C ATOM 0 H ILE A 18 2.545 -1.514 4.693 1.00 0.00 H new ATOM 0 HA ILE A 18 0.585 -0.262 3.218 1.00 0.00 H new ATOM 0 HB ILE A 18 1.430 -2.749 3.356 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.569 -2.300 2.949 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.355 -1.844 1.771 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.097 -4.286 4.620 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.724 -3.152 5.718 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.974 -2.878 5.263 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.291 -4.085 1.242 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.437 -4.213 1.650 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.797 -4.676 2.847 1.00 0.00 H new ATOM 298 N ARG A 19 -0.552 -0.898 6.187 1.00 0.00 N ATOM 299 CA ARG A 19 -1.658 -0.559 7.126 1.00 0.00 C ATOM 300 C ARG A 19 -2.080 0.913 7.026 1.00 0.00 C ATOM 301 O ARG A 19 -3.229 1.212 6.765 1.00 0.00 O ATOM 302 CB ARG A 19 -1.172 -0.832 8.556 1.00 0.00 C ATOM 303 CG ARG A 19 -2.361 -0.740 9.516 1.00 0.00 C ATOM 304 CD ARG A 19 -1.869 -0.947 10.952 1.00 0.00 C ATOM 305 NE ARG A 19 -1.184 0.296 11.412 1.00 0.00 N ATOM 306 CZ ARG A 19 -1.008 0.498 12.693 1.00 0.00 C ATOM 307 NH1 ARG A 19 -0.967 -0.530 13.495 1.00 0.00 N ATOM 308 NH2 ARG A 19 -0.874 1.721 13.127 1.00 0.00 N ATOM 0 H ARG A 19 0.205 -1.450 6.590 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.522 -1.170 6.865 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.716 -1.820 8.616 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.405 -0.110 8.837 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.845 0.232 9.422 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.107 -1.493 9.263 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.708 -1.180 11.608 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.184 -1.794 10.997 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.855 0.983 10.733 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.071 -1.473 13.121 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.831 -0.391 14.496 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.907 2.501 12.471 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.736 1.897 14.122 1.00 0.00 H new ATOM 322 N LEU A 20 -1.148 1.805 7.238 1.00 0.00 N ATOM 323 CA LEU A 20 -1.484 3.251 7.165 1.00 0.00 C ATOM 324 C LEU A 20 -2.095 3.635 5.825 1.00 0.00 C ATOM 325 O LEU A 20 -2.974 4.473 5.761 1.00 0.00 O ATOM 326 CB LEU A 20 -0.193 4.063 7.341 1.00 0.00 C ATOM 327 CG LEU A 20 0.523 3.632 8.628 1.00 0.00 C ATOM 328 CD1 LEU A 20 1.879 4.345 8.700 1.00 0.00 C ATOM 329 CD2 LEU A 20 -0.321 4.027 9.853 1.00 0.00 C ATOM 0 H LEU A 20 -0.175 1.593 7.457 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.212 3.461 7.949 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.462 3.913 6.482 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.425 5.127 7.382 1.00 0.00 H new ATOM 0 HG LEU A 20 0.664 2.551 8.624 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.399 4.047 9.611 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.480 4.071 7.833 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.723 5.424 8.707 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.193 3.718 10.764 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.462 5.108 9.865 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.292 3.535 9.800 1.00 0.00 H new ATOM 341 N VAL A 21 -1.631 3.023 4.779 1.00 0.00 N ATOM 342 CA VAL A 21 -2.188 3.360 3.446 1.00 0.00 C ATOM 343 C VAL A 21 -3.703 3.316 3.441 1.00 0.00 C ATOM 344 O VAL A 21 -4.311 2.466 4.058 1.00 0.00 O ATOM 345 CB VAL A 21 -1.647 2.366 2.408 1.00 0.00 C ATOM 346 CG1 VAL A 21 -2.021 2.857 1.006 1.00 0.00 C ATOM 347 CG2 VAL A 21 -0.122 2.304 2.519 1.00 0.00 C ATOM 0 H VAL A 21 -0.899 2.312 4.787 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.882 4.377 3.199 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.073 1.379 2.586 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.641 2.157 0.262 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.106 2.923 0.921 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.583 3.841 0.836 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.268 1.600 1.784 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.297 3.293 2.332 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.157 1.975 3.520 1.00 0.00 H new ATOM 357 N GLN A 22 -4.287 4.256 2.729 1.00 0.00 N ATOM 358 CA GLN A 22 -5.762 4.329 2.638 1.00 0.00 C ATOM 359 C GLN A 22 -6.183 4.784 1.234 1.00 0.00 C ATOM 360 O GLN A 22 -6.725 5.856 1.062 1.00 0.00 O ATOM 361 CB GLN A 22 -6.223 5.374 3.673 1.00 0.00 C ATOM 362 CG GLN A 22 -7.704 5.150 4.029 1.00 0.00 C ATOM 363 CD GLN A 22 -8.585 5.577 2.855 1.00 0.00 C ATOM 364 OE1 GLN A 22 -9.208 4.765 2.201 1.00 0.00 O ATOM 365 NE2 GLN A 22 -8.665 6.845 2.552 1.00 0.00 N ATOM 0 H GLN A 22 -3.789 4.977 2.207 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.209 3.353 2.830 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.610 5.302 4.572 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.085 6.379 3.273 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -7.877 4.100 4.263 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -7.965 5.722 4.919 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.145 7.533 3.096 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.248 7.147 1.771 1.00 0.00 H new ATOM 374 N GLY A 23 -5.911 3.960 0.253 1.00 0.00 N ATOM 375 CA GLY A 23 -6.292 4.335 -1.147 1.00 0.00 C ATOM 376 C GLY A 23 -7.746 3.957 -1.413 1.00 0.00 C ATOM 377 O GLY A 23 -8.655 4.608 -0.937 1.00 0.00 O ATOM 0 H GLY A 23 -5.449 3.057 0.356 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.153 5.406 -1.296 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.640 3.828 -1.858 1.00 0.00 H new ATOM 381 N THR A 24 -7.939 2.910 -2.168 1.00 0.00 N ATOM 382 CA THR A 24 -9.315 2.481 -2.470 1.00 0.00 C ATOM 383 C THR A 24 -9.922 1.803 -1.250 1.00 0.00 C ATOM 384 O THR A 24 -11.047 2.070 -0.874 1.00 0.00 O ATOM 385 CB THR A 24 -9.245 1.481 -3.631 1.00 0.00 C ATOM 386 OG1 THR A 24 -7.984 0.860 -3.507 1.00 0.00 O ATOM 387 CG2 THR A 24 -9.183 2.210 -4.982 1.00 0.00 C ATOM 0 H THR A 24 -7.201 2.341 -2.583 1.00 0.00 H new ATOM 0 HA THR A 24 -9.933 3.338 -2.736 1.00 0.00 H new ATOM 0 HB THR A 24 -10.107 0.815 -3.597 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.477 0.981 -4.337 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.134 1.478 -5.788 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.074 2.826 -5.104 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.297 2.844 -5.013 1.00 0.00 H new ATOM 395 N GLY A 25 -9.155 0.936 -0.658 1.00 0.00 N ATOM 396 CA GLY A 25 -9.639 0.216 0.540 1.00 0.00 C ATOM 397 C GLY A 25 -8.452 -0.400 1.278 1.00 0.00 C ATOM 398 O GLY A 25 -7.783 -1.269 0.756 1.00 0.00 O ATOM 0 H GLY A 25 -8.210 0.696 -0.956 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.174 0.901 1.198 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.344 -0.563 0.249 1.00 0.00 H new ATOM 402 N LYS A 26 -8.207 0.061 2.477 1.00 0.00 N ATOM 403 CA LYS A 26 -7.067 -0.499 3.247 1.00 0.00 C ATOM 404 C LYS A 26 -7.403 -1.879 3.778 1.00 0.00 C ATOM 405 O LYS A 26 -7.004 -2.248 4.863 1.00 0.00 O ATOM 406 CB LYS A 26 -6.765 0.434 4.430 1.00 0.00 C ATOM 407 CG LYS A 26 -8.052 0.700 5.218 1.00 0.00 C ATOM 408 CD LYS A 26 -7.691 1.383 6.541 1.00 0.00 C ATOM 409 CE LYS A 26 -8.964 1.617 7.355 1.00 0.00 C ATOM 410 NZ LYS A 26 -8.621 1.936 8.770 1.00 0.00 N ATOM 0 H LYS A 26 -8.741 0.791 2.948 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.201 -0.580 2.590 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.016 -0.018 5.080 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.348 1.374 4.068 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.725 1.332 4.639 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.578 -0.236 5.408 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.994 0.763 7.105 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.190 2.332 6.348 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.537 2.435 6.919 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.596 0.730 7.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.495 2.093 9.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.093 1.143 9.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.036 2.795 8.800 1.00 0.00 H new ATOM 424 N ASN A 27 -8.136 -2.614 2.991 1.00 0.00 N ATOM 425 CA ASN A 27 -8.537 -3.992 3.397 1.00 0.00 C ATOM 426 C ASN A 27 -7.767 -5.021 2.578 1.00 0.00 C ATOM 427 O ASN A 27 -6.964 -4.670 1.740 1.00 0.00 O ATOM 428 CB ASN A 27 -10.040 -4.140 3.105 1.00 0.00 C ATOM 429 CG ASN A 27 -10.498 -5.550 3.468 1.00 0.00 C ATOM 430 OD1 ASN A 27 -10.439 -6.458 2.663 1.00 0.00 O ATOM 431 ND2 ASN A 27 -10.958 -5.778 4.668 1.00 0.00 N ATOM 0 H ASN A 27 -8.478 -2.318 2.077 1.00 0.00 H new ATOM 0 HA ASN A 27 -8.322 -4.153 4.453 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -10.606 -3.405 3.677 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -10.237 -3.943 2.051 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -11.266 -6.715 4.927 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -11.009 -5.019 5.347 1.00 0.00 H new ATOM 438 N GLY A 28 -8.023 -6.273 2.828 1.00 0.00 N ATOM 439 CA GLY A 28 -7.305 -7.324 2.063 1.00 0.00 C ATOM 440 C GLY A 28 -7.391 -7.031 0.562 1.00 0.00 C ATOM 441 O GLY A 28 -6.696 -7.633 -0.232 1.00 0.00 O ATOM 0 H GLY A 28 -8.691 -6.610 3.521 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.261 -7.363 2.375 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.739 -8.301 2.277 1.00 0.00 H new ATOM 445 N ARG A 29 -8.252 -6.102 0.204 1.00 0.00 N ATOM 446 CA ARG A 29 -8.407 -5.744 -1.242 1.00 0.00 C ATOM 447 C ARG A 29 -7.603 -4.500 -1.602 1.00 0.00 C ATOM 448 O ARG A 29 -8.036 -3.690 -2.397 1.00 0.00 O ATOM 449 CB ARG A 29 -9.892 -5.460 -1.517 1.00 0.00 C ATOM 450 CG ARG A 29 -10.742 -6.600 -0.945 1.00 0.00 C ATOM 451 CD ARG A 29 -10.269 -7.937 -1.531 1.00 0.00 C ATOM 452 NE ARG A 29 -11.364 -8.936 -1.401 1.00 0.00 N ATOM 453 CZ ARG A 29 -11.791 -9.262 -0.214 1.00 0.00 C ATOM 454 NH1 ARG A 29 -11.079 -10.083 0.507 1.00 0.00 N ATOM 455 NH2 ARG A 29 -12.918 -8.760 0.213 1.00 0.00 N ATOM 0 H ARG A 29 -8.848 -5.581 0.847 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.041 -6.576 -1.843 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.182 -4.512 -1.064 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.063 -5.366 -2.589 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.660 -6.618 0.142 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.793 -6.438 -1.183 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.995 -7.813 -2.579 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.378 -8.284 -1.007 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.776 -9.361 -2.232 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.205 -10.458 0.139 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -11.397 -10.350 1.439 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.450 -8.123 -0.380 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -13.267 -9.005 1.140 1.00 0.00 H new ATOM 469 N VAL A 30 -6.452 -4.370 -1.013 1.00 0.00 N ATOM 470 CA VAL A 30 -5.612 -3.180 -1.317 1.00 0.00 C ATOM 471 C VAL A 30 -5.058 -3.311 -2.737 1.00 0.00 C ATOM 472 O VAL A 30 -4.893 -4.406 -3.234 1.00 0.00 O ATOM 473 CB VAL A 30 -4.445 -3.123 -0.274 1.00 0.00 C ATOM 474 CG1 VAL A 30 -3.214 -2.415 -0.872 1.00 0.00 C ATOM 475 CG2 VAL A 30 -4.916 -2.336 0.959 1.00 0.00 C ATOM 0 H VAL A 30 -6.057 -5.028 -0.341 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.198 -2.263 -1.254 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.170 -4.141 0.000 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.415 -2.386 -0.131 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.873 -2.960 -1.752 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.482 -1.397 -1.156 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.110 -2.291 1.691 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.193 -1.325 0.661 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.780 -2.834 1.400 1.00 0.00 H new ATOM 485 N LEU A 31 -4.777 -2.184 -3.370 1.00 0.00 N ATOM 486 CA LEU A 31 -4.229 -2.242 -4.774 1.00 0.00 C ATOM 487 C LEU A 31 -2.738 -1.920 -4.801 1.00 0.00 C ATOM 488 O LEU A 31 -2.155 -1.559 -3.799 1.00 0.00 O ATOM 489 CB LEU A 31 -4.981 -1.185 -5.634 1.00 0.00 C ATOM 490 CG LEU A 31 -6.279 -1.792 -6.186 1.00 0.00 C ATOM 491 CD1 LEU A 31 -7.254 -2.057 -5.033 1.00 0.00 C ATOM 492 CD2 LEU A 31 -6.910 -0.802 -7.168 1.00 0.00 C ATOM 0 H LEU A 31 -4.900 -1.248 -2.985 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.371 -3.249 -5.165 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.208 -0.306 -5.030 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.346 -0.853 -6.455 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.060 -2.731 -6.694 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.175 -2.488 -5.427 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.801 -2.752 -4.326 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.480 -1.119 -4.525 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.833 -1.223 -7.566 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.131 0.132 -6.652 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.216 -0.609 -7.986 1.00 0.00 H new ATOM 504 N LYS A 32 -2.146 -2.080 -5.953 1.00 0.00 N ATOM 505 CA LYS A 32 -0.703 -1.788 -6.074 1.00 0.00 C ATOM 506 C LYS A 32 -0.505 -0.289 -6.143 1.00 0.00 C ATOM 507 O LYS A 32 0.440 0.248 -5.600 1.00 0.00 O ATOM 508 CB LYS A 32 -0.179 -2.426 -7.368 1.00 0.00 C ATOM 509 CG LYS A 32 1.338 -2.231 -7.448 1.00 0.00 C ATOM 510 CD LYS A 32 1.874 -2.975 -8.675 1.00 0.00 C ATOM 511 CE LYS A 32 3.348 -2.621 -8.878 1.00 0.00 C ATOM 512 NZ LYS A 32 3.964 -3.524 -9.893 1.00 0.00 N ATOM 0 H LYS A 32 -2.602 -2.399 -6.808 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.166 -2.190 -5.215 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.423 -3.488 -7.388 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.662 -1.972 -8.233 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.578 -1.170 -7.517 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.814 -2.607 -6.542 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.762 -4.051 -8.540 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.298 -2.703 -9.560 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.438 -1.584 -9.202 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.883 -2.708 -7.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.965 -3.272 -10.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.894 -4.510 -9.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.463 -3.421 -10.799 1.00 0.00 H new ATOM 526 N GLU A 33 -1.414 0.368 -6.819 1.00 0.00 N ATOM 527 CA GLU A 33 -1.308 1.834 -6.939 1.00 0.00 C ATOM 528 C GLU A 33 -1.737 2.470 -5.632 1.00 0.00 C ATOM 529 O GLU A 33 -1.639 3.670 -5.447 1.00 0.00 O ATOM 530 CB GLU A 33 -2.247 2.303 -8.063 1.00 0.00 C ATOM 531 CG GLU A 33 -1.911 1.535 -9.343 1.00 0.00 C ATOM 532 CD GLU A 33 -2.749 2.088 -10.497 1.00 0.00 C ATOM 533 OE1 GLU A 33 -2.353 3.123 -11.007 1.00 0.00 O ATOM 534 OE2 GLU A 33 -3.737 1.442 -10.806 1.00 0.00 O ATOM 0 H GLU A 33 -2.216 -0.054 -7.287 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.281 2.121 -7.165 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.286 2.131 -7.782 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.134 3.375 -8.226 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -0.849 1.631 -9.570 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.113 0.473 -9.207 1.00 0.00 H new ATOM 541 N ASP A 34 -2.207 1.636 -4.741 1.00 0.00 N ATOM 542 CA ASP A 34 -2.655 2.121 -3.432 1.00 0.00 C ATOM 543 C ASP A 34 -1.459 2.683 -2.668 1.00 0.00 C ATOM 544 O ASP A 34 -1.453 3.825 -2.247 1.00 0.00 O ATOM 545 CB ASP A 34 -3.240 0.895 -2.682 1.00 0.00 C ATOM 546 CG ASP A 34 -4.379 1.316 -1.762 1.00 0.00 C ATOM 547 OD1 ASP A 34 -4.148 2.232 -0.993 1.00 0.00 O ATOM 548 OD2 ASP A 34 -5.422 0.684 -1.882 1.00 0.00 O ATOM 0 H ASP A 34 -2.295 0.629 -4.880 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.401 2.910 -3.527 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.601 0.161 -3.402 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.456 0.411 -2.099 1.00 0.00 H new ATOM 553 N ILE A 35 -0.461 1.854 -2.511 1.00 0.00 N ATOM 554 CA ILE A 35 0.742 2.288 -1.794 1.00 0.00 C ATOM 555 C ILE A 35 1.502 3.317 -2.620 1.00 0.00 C ATOM 556 O ILE A 35 2.050 4.267 -2.092 1.00 0.00 O ATOM 557 CB ILE A 35 1.630 1.064 -1.574 1.00 0.00 C ATOM 558 CG1 ILE A 35 0.791 -0.063 -0.977 1.00 0.00 C ATOM 559 CG2 ILE A 35 2.759 1.446 -0.588 1.00 0.00 C ATOM 560 CD1 ILE A 35 1.695 -1.167 -0.426 1.00 0.00 C ATOM 0 H ILE A 35 -0.440 0.894 -2.855 1.00 0.00 H new ATOM 0 HA ILE A 35 0.463 2.740 -0.842 1.00 0.00 H new ATOM 0 HB ILE A 35 2.059 0.733 -2.520 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.158 0.329 -0.181 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.128 -0.474 -1.738 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.403 0.583 -0.420 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.348 2.262 -1.008 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.323 1.763 0.359 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.081 -1.963 -0.004 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.309 -1.570 -1.231 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.340 -0.756 0.351 1.00 0.00 H new ATOM 572 N ASP A 36 1.522 3.112 -3.911 1.00 0.00 N ATOM 573 CA ASP A 36 2.240 4.074 -4.780 1.00 0.00 C ATOM 574 C ASP A 36 1.835 5.497 -4.426 1.00 0.00 C ATOM 575 O ASP A 36 2.654 6.393 -4.389 1.00 0.00 O ATOM 576 CB ASP A 36 1.846 3.798 -6.237 1.00 0.00 C ATOM 577 CG ASP A 36 2.799 4.551 -7.167 1.00 0.00 C ATOM 578 OD1 ASP A 36 2.586 5.743 -7.312 1.00 0.00 O ATOM 579 OD2 ASP A 36 3.689 3.892 -7.682 1.00 0.00 O ATOM 0 H ASP A 36 1.077 2.330 -4.391 1.00 0.00 H new ATOM 0 HA ASP A 36 3.315 3.960 -4.641 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.889 2.728 -6.441 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.819 4.116 -6.415 1.00 0.00 H new ATOM 584 N ALA A 37 0.570 5.672 -4.170 1.00 0.00 N ATOM 585 CA ALA A 37 0.079 7.020 -3.813 1.00 0.00 C ATOM 586 C ALA A 37 0.556 7.409 -2.421 1.00 0.00 C ATOM 587 O ALA A 37 0.822 8.564 -2.152 1.00 0.00 O ATOM 588 CB ALA A 37 -1.458 6.993 -3.821 1.00 0.00 C ATOM 0 H ALA A 37 -0.139 4.939 -4.194 1.00 0.00 H new ATOM 0 HA ALA A 37 0.460 7.745 -4.532 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.841 7.980 -3.560 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.812 6.718 -4.815 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.813 6.262 -3.094 1.00 0.00 H new ATOM 594 N PHE A 38 0.655 6.433 -1.549 1.00 0.00 N ATOM 595 CA PHE A 38 1.112 6.727 -0.167 1.00 0.00 C ATOM 596 C PHE A 38 2.315 7.647 -0.169 1.00 0.00 C ATOM 597 O PHE A 38 2.220 8.805 0.185 1.00 0.00 O ATOM 598 CB PHE A 38 1.534 5.426 0.507 1.00 0.00 C ATOM 599 CG PHE A 38 1.822 5.716 1.967 1.00 0.00 C ATOM 600 CD1 PHE A 38 0.784 5.815 2.855 1.00 0.00 C ATOM 601 CD2 PHE A 38 3.122 5.857 2.424 1.00 0.00 C ATOM 602 CE1 PHE A 38 1.024 6.040 4.192 1.00 0.00 C ATOM 603 CE2 PHE A 38 3.366 6.085 3.764 1.00 0.00 C ATOM 604 CZ PHE A 38 2.316 6.176 4.647 1.00 0.00 C ATOM 0 H PHE A 38 0.439 5.454 -1.739 1.00 0.00 H new ATOM 0 HA PHE A 38 0.288 7.206 0.362 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.745 4.679 0.417 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.419 5.016 0.020 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.232 5.716 2.503 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.947 5.788 1.730 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.198 6.110 4.884 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.381 6.192 4.118 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.505 6.354 5.695 1.00 0.00 H new ATOM 614 N LEU A 39 3.434 7.109 -0.571 1.00 0.00 N ATOM 615 CA LEU A 39 4.661 7.931 -0.604 1.00 0.00 C ATOM 616 C LEU A 39 4.630 8.895 -1.785 1.00 0.00 C ATOM 617 O LEU A 39 4.793 10.086 -1.621 1.00 0.00 O ATOM 618 CB LEU A 39 5.872 6.993 -0.755 1.00 0.00 C ATOM 619 CG LEU A 39 7.188 7.790 -0.530 1.00 0.00 C ATOM 620 CD1 LEU A 39 7.487 7.896 0.975 1.00 0.00 C ATOM 621 CD2 LEU A 39 8.350 7.057 -1.215 1.00 0.00 C ATOM 0 H LEU A 39 3.545 6.142 -0.875 1.00 0.00 H new ATOM 0 HA LEU A 39 4.731 8.509 0.317 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.803 6.177 -0.036 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.874 6.544 -1.748 1.00 0.00 H new ATOM 0 HG LEU A 39 7.074 8.789 -0.950 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.410 8.456 1.124 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.666 8.411 1.474 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.597 6.896 1.395 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.274 7.614 -1.059 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.452 6.059 -0.790 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.151 6.978 -2.284 1.00 0.00 H new ATOM 633 N ALA A 40 4.418 8.355 -2.960 1.00 0.00 N ATOM 634 CA ALA A 40 4.370 9.219 -4.163 1.00 0.00 C ATOM 635 C ALA A 40 5.516 10.228 -4.163 1.00 0.00 C ATOM 636 O ALA A 40 5.483 11.207 -4.881 1.00 0.00 O ATOM 637 CB ALA A 40 3.043 9.977 -4.146 1.00 0.00 C ATOM 0 H ALA A 40 4.278 7.359 -3.130 1.00 0.00 H new ATOM 0 HA ALA A 40 4.462 8.598 -5.054 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.981 10.622 -5.022 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.217 9.266 -4.160 1.00 0.00 H new ATOM 0 HB3 ALA A 40 2.983 10.585 -3.243 1.00 0.00 H new ATOM 643 N GLY A 41 6.506 9.971 -3.355 1.00 0.00 N ATOM 644 CA GLY A 41 7.660 10.907 -3.295 1.00 0.00 C ATOM 645 C GLY A 41 8.362 10.969 -4.650 1.00 0.00 C ATOM 646 O GLY A 41 8.316 11.975 -5.329 1.00 0.00 O ATOM 0 H GLY A 41 6.566 9.160 -2.739 1.00 0.00 H new ATOM 0 HA2 GLY A 41 7.316 11.901 -3.010 1.00 0.00 H new ATOM 0 HA3 GLY A 41 8.363 10.581 -2.528 1.00 0.00 H new ATOM 650 N GLY A 42 8.998 9.889 -5.018 1.00 0.00 N ATOM 651 CA GLY A 42 9.708 9.870 -6.326 1.00 0.00 C ATOM 652 C GLY A 42 8.714 10.055 -7.474 1.00 0.00 C ATOM 653 O GLY A 42 8.132 11.110 -7.631 1.00 0.00 O ATOM 0 H GLY A 42 9.056 9.028 -4.474 1.00 0.00 H new ATOM 0 HA2 GLY A 42 10.456 10.662 -6.353 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.239 8.926 -6.445 1.00 0.00 H new ATOM 657 N ALA A 43 8.540 9.023 -8.255 1.00 0.00 N ATOM 658 CA ALA A 43 7.591 9.121 -9.392 1.00 0.00 C ATOM 659 C ALA A 43 6.147 9.056 -8.898 1.00 0.00 C ATOM 660 CB ALA A 43 7.851 7.937 -10.341 1.00 0.00 C ATOM 0 H ALA A 43 9.012 8.124 -8.153 1.00 0.00 H new ATOM 0 HA ALA A 43 7.739 10.072 -9.904 1.00 0.00 H new ATOM 0 HB1 ALA A 43 7.163 7.989 -11.185 1.00 0.00 H new ATOM 0 HB2 ALA A 43 8.877 7.982 -10.706 1.00 0.00 H new ATOM 0 HB3 ALA A 43 7.697 7.000 -9.805 1.00 0.00 H new TER 666 ALA A 43