USER MOD reduce.3.24.130724 H: found=0, std=0, add=396, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 393 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 NoAdj-H: A 40 HIS HE2 : A 40 HIS NE2 : A 53 ZNZN :(H bumps) USER MOD NoAdj-H: A 42 HIS HD1 : A 42 HIS ND1 : A 53 ZNZN :(H bumps) USER MOD Set 1.1: A 23 THR OG1 : rot 5:sc= 1.11 USER MOD Set 1.2: A 43 LYS NZ :NH3+ -146:sc= 1.72 (180deg=1.17) USER MOD Set 2.1: A 14 HIS : no HD1:sc= -0.561 K(o=-1.2,f=-3.2!) USER MOD Set 2.2: A 15 HIS : no HE2:sc= -0.624 X(o=-1.2,f=-0.71) USER MOD Set 3.1: A 1 GLY N :NH3+ 151:sc= 2.11 (180deg=1.05) USER MOD Set 3.2: A 8 THR OG1 : rot 89:sc= 1.22 USER MOD Single : A 2 GLN : amide:sc= 0.854 K(o=0.85,f=-0.039) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 1.47 K(o=1.5,f=-1.2) USER MOD Single : A 13 LYS NZ :NH3+ 176:sc= 0.874 (180deg=0.811) USER MOD Single : A 18 THR OG1 : rot 73:sc= 2.03 USER MOD Single : A 21 HIS : no HD1:sc= -1.04! C(o=-1!,f=-8!) USER MOD Single : A 28 TYR OH : rot -69:sc= 0.00826 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= 0.713 K(o=0.71,f=0) USER MOD Single : A 37 THR OG1 : rot -73:sc= 1.1 USER MOD Single : A 38 LYS NZ :NH3+ 155:sc= 2.47 (180deg=1.67) USER MOD Single : A 39 SER OG : rot 75:sc= 0.893 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.169 USER MOD Single : A 44 MET CE :methyl -146:sc= -0.173 (180deg=-0.83) USER MOD Single : A 46 LYS NZ :NH3+ 176:sc= 1.87 (180deg=1.8) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.196 -3.099 -9.596 1.00 10.00 N ATOM 2 CA GLY A 1 3.371 -3.416 -8.419 1.00 10.00 C ATOM 3 C GLY A 1 1.917 -3.004 -8.672 1.00 10.00 C ATOM 4 O GLY A 1 1.659 -1.992 -9.319 1.00 10.00 O ATOM 0 H1 GLY A 1 5.172 -2.906 -9.294 1.00 10.00 H new ATOM 0 H2 GLY A 1 4.190 -3.906 -10.252 1.00 10.00 H new ATOM 0 H3 GLY A 1 3.810 -2.260 -10.075 1.00 10.00 H new ATOM 0 HA2 GLY A 1 3.423 -4.483 -8.205 1.00 10.00 H new ATOM 0 HA3 GLY A 1 3.758 -2.896 -7.543 1.00 10.00 H new ATOM 10 N GLN A 2 0.942 -3.764 -8.170 1.00 10.00 N ATOM 11 CA GLN A 2 -0.471 -3.443 -8.403 1.00 10.00 C ATOM 12 C GLN A 2 -1.382 -3.916 -7.274 1.00 10.00 C ATOM 13 O GLN A 2 -1.109 -4.919 -6.613 1.00 10.00 O ATOM 14 CB GLN A 2 -0.932 -4.000 -9.771 1.00 10.00 C ATOM 15 CG GLN A 2 -0.524 -5.449 -10.075 1.00 10.00 C ATOM 16 CD GLN A 2 -1.061 -5.908 -11.429 1.00 10.00 C ATOM 17 OE1 GLN A 2 -2.241 -6.180 -11.563 1.00 10.00 O ATOM 18 NE2 GLN A 2 -0.249 -5.987 -12.465 1.00 10.00 N ATOM 0 H GLN A 2 1.100 -4.598 -7.605 1.00 10.00 H new ATOM 0 HA GLN A 2 -0.554 -2.356 -8.421 1.00 10.00 H new ATOM 0 HB2 GLN A 2 -2.019 -3.930 -9.823 1.00 10.00 H new ATOM 0 HB3 GLN A 2 -0.533 -3.358 -10.556 1.00 10.00 H new ATOM 0 HG2 GLN A 2 0.563 -5.532 -10.066 1.00 10.00 H new ATOM 0 HG3 GLN A 2 -0.900 -6.106 -9.291 1.00 10.00 H new ATOM 0 HE21 GLN A 2 0.740 -5.760 -12.357 1.00 10.00 H new ATOM 0 HE22 GLN A 2 -0.609 -6.275 -13.375 1.00 10.00 H new ATOM 27 N ASP A 3 -2.467 -3.168 -7.094 1.00 10.00 N ATOM 28 CA ASP A 3 -3.578 -3.276 -6.158 1.00 10.00 C ATOM 29 C ASP A 3 -4.795 -2.767 -6.948 1.00 10.00 C ATOM 30 O ASP A 3 -4.635 -2.052 -7.942 1.00 10.00 O ATOM 31 CB ASP A 3 -3.331 -2.399 -4.919 1.00 10.00 C ATOM 32 CG ASP A 3 -4.560 -2.284 -4.037 1.00 10.00 C ATOM 33 OD1 ASP A 3 -5.391 -1.389 -4.309 1.00 10.00 O ATOM 34 OD2 ASP A 3 -4.772 -3.134 -3.153 1.00 10.00 O ATOM 0 H ASP A 3 -2.603 -2.353 -7.692 1.00 10.00 H new ATOM 0 HA ASP A 3 -3.715 -4.294 -5.792 1.00 10.00 H new ATOM 0 HB2 ASP A 3 -2.509 -2.818 -4.339 1.00 10.00 H new ATOM 0 HB3 ASP A 3 -3.022 -1.404 -5.238 1.00 10.00 H new ATOM 39 N ARG A 4 -6.034 -3.121 -6.569 1.00 10.00 N ATOM 40 CA ARG A 4 -7.234 -2.702 -7.295 1.00 10.00 C ATOM 41 C ARG A 4 -7.365 -1.178 -7.456 1.00 10.00 C ATOM 42 O ARG A 4 -8.118 -0.758 -8.347 1.00 10.00 O ATOM 43 CB ARG A 4 -8.524 -3.382 -6.792 1.00 10.00 C ATOM 44 CG ARG A 4 -8.614 -3.653 -5.275 1.00 10.00 C ATOM 45 CD ARG A 4 -8.582 -2.395 -4.384 1.00 10.00 C ATOM 46 NE ARG A 4 -7.655 -2.546 -3.254 1.00 10.00 N ATOM 47 CZ ARG A 4 -7.839 -3.136 -2.077 1.00 10.00 C ATOM 48 NH1 ARG A 4 -9.061 -3.458 -1.646 1.00 10.00 N ATOM 49 NH2 ARG A 4 -6.768 -3.410 -1.334 1.00 10.00 N ATOM 0 H ARG A 4 -6.227 -3.703 -5.754 1.00 10.00 H new ATOM 0 HA ARG A 4 -7.090 -3.075 -8.309 1.00 10.00 H new ATOM 0 HB2 ARG A 4 -9.372 -2.759 -7.078 1.00 10.00 H new ATOM 0 HB3 ARG A 4 -8.635 -4.332 -7.315 1.00 10.00 H new ATOM 0 HG2 ARG A 4 -9.535 -4.199 -5.073 1.00 10.00 H new ATOM 0 HG3 ARG A 4 -7.788 -4.304 -4.988 1.00 10.00 H new ATOM 0 HD2 ARG A 4 -8.287 -1.534 -4.983 1.00 10.00 H new ATOM 0 HD3 ARG A 4 -9.584 -2.192 -4.007 1.00 10.00 H new ATOM 0 HE ARG A 4 -6.731 -2.137 -3.394 1.00 10.00 H new ATOM 0 HH11 ARG A 4 -9.876 -3.252 -2.223 1.00 10.00 H new ATOM 0 HH12 ARG A 4 -9.179 -3.910 -0.739 1.00 10.00 H new ATOM 0 HH21 ARG A 4 -5.837 -3.167 -1.672 1.00 10.00 H new ATOM 0 HH22 ARG A 4 -6.879 -3.862 -0.427 1.00 10.00 H new ATOM 63 N PHE A 5 -6.689 -0.332 -6.676 1.00 10.00 N ATOM 64 CA PHE A 5 -6.692 1.128 -6.861 1.00 10.00 C ATOM 65 C PHE A 5 -5.357 1.751 -6.444 1.00 10.00 C ATOM 66 O PHE A 5 -5.243 2.975 -6.376 1.00 10.00 O ATOM 67 CB PHE A 5 -7.916 1.770 -6.166 1.00 10.00 C ATOM 68 CG PHE A 5 -8.270 1.320 -4.753 1.00 10.00 C ATOM 69 CD1 PHE A 5 -7.280 1.120 -3.772 1.00 10.00 C ATOM 70 CD2 PHE A 5 -9.619 1.095 -4.423 1.00 10.00 C ATOM 71 CE1 PHE A 5 -7.657 0.718 -2.478 1.00 10.00 C ATOM 72 CE2 PHE A 5 -9.998 0.674 -3.139 1.00 10.00 C ATOM 73 CZ PHE A 5 -9.013 0.501 -2.159 1.00 10.00 C ATOM 0 H PHE A 5 -6.117 -0.640 -5.889 1.00 10.00 H new ATOM 0 HA PHE A 5 -6.796 1.342 -7.925 1.00 10.00 H new ATOM 0 HB2 PHE A 5 -7.755 2.848 -6.140 1.00 10.00 H new ATOM 0 HB3 PHE A 5 -8.786 1.593 -6.798 1.00 10.00 H new ATOM 0 HD1 PHE A 5 -6.238 1.274 -4.012 1.00 10.00 H new ATOM 0 HD2 PHE A 5 -10.379 1.250 -5.174 1.00 10.00 H new ATOM 0 HE1 PHE A 5 -6.900 0.574 -1.721 1.00 10.00 H new ATOM 0 HE2 PHE A 5 -11.036 0.486 -2.910 1.00 10.00 H new ATOM 0 HZ PHE A 5 -9.292 0.202 -1.160 1.00 10.00 H new ATOM 83 N VAL A 6 -4.333 0.941 -6.194 1.00 10.00 N ATOM 84 CA VAL A 6 -3.005 1.393 -5.789 1.00 10.00 C ATOM 85 C VAL A 6 -1.979 0.646 -6.621 1.00 10.00 C ATOM 86 O VAL A 6 -2.208 -0.423 -7.167 1.00 10.00 O ATOM 87 CB VAL A 6 -2.851 1.255 -4.256 1.00 10.00 C ATOM 88 CG1 VAL A 6 -1.466 0.850 -3.744 1.00 10.00 C ATOM 89 CG2 VAL A 6 -3.262 2.581 -3.610 1.00 10.00 C ATOM 0 H VAL A 6 -4.405 -0.074 -6.269 1.00 10.00 H new ATOM 0 HA VAL A 6 -2.846 2.453 -5.986 1.00 10.00 H new ATOM 0 HB VAL A 6 -3.497 0.424 -3.973 1.00 10.00 H new ATOM 0 HG11 VAL A 6 -1.485 0.786 -2.656 1.00 10.00 H new ATOM 0 HG12 VAL A 6 -1.194 -0.120 -4.160 1.00 10.00 H new ATOM 0 HG13 VAL A 6 -0.732 1.595 -4.051 1.00 10.00 H new ATOM 0 HG21 VAL A 6 -3.161 2.505 -2.527 1.00 10.00 H new ATOM 0 HG22 VAL A 6 -2.620 3.380 -3.979 1.00 10.00 H new ATOM 0 HG23 VAL A 6 -4.299 2.803 -3.863 1.00 10.00 H new ATOM 99 N TYR A 7 -0.835 1.290 -6.770 1.00 10.00 N ATOM 100 CA TYR A 7 0.239 0.893 -7.637 1.00 10.00 C ATOM 101 C TYR A 7 1.524 1.497 -7.098 1.00 10.00 C ATOM 102 O TYR A 7 1.537 2.097 -6.021 1.00 10.00 O ATOM 103 CB TYR A 7 -0.078 1.485 -9.019 1.00 10.00 C ATOM 104 CG TYR A 7 -1.398 1.047 -9.603 1.00 10.00 C ATOM 105 CD1 TYR A 7 -1.549 -0.249 -10.129 1.00 10.00 C ATOM 106 CD2 TYR A 7 -2.534 1.863 -9.417 1.00 10.00 C ATOM 107 CE1 TYR A 7 -2.805 -0.695 -10.568 1.00 10.00 C ATOM 108 CE2 TYR A 7 -3.801 1.376 -9.744 1.00 10.00 C ATOM 109 CZ TYR A 7 -3.952 0.116 -10.366 1.00 10.00 C ATOM 110 OH TYR A 7 -5.180 -0.300 -10.766 1.00 10.00 O ATOM 0 H TYR A 7 -0.628 2.148 -6.259 1.00 10.00 H new ATOM 0 HA TYR A 7 0.349 -0.190 -7.697 1.00 10.00 H new ATOM 0 HB2 TYR A 7 -0.072 2.572 -8.944 1.00 10.00 H new ATOM 0 HB3 TYR A 7 0.719 1.209 -9.709 1.00 10.00 H new ATOM 0 HD1 TYR A 7 -0.693 -0.905 -10.195 1.00 10.00 H new ATOM 0 HD2 TYR A 7 -2.424 2.862 -9.022 1.00 10.00 H new ATOM 0 HE1 TYR A 7 -2.899 -1.653 -11.058 1.00 10.00 H new ATOM 0 HE2 TYR A 7 -4.675 1.969 -9.519 1.00 10.00 H new ATOM 0 HH TYR A 7 -5.845 0.385 -10.545 1.00 10.00 H new ATOM 120 N THR A 8 2.589 1.400 -7.868 1.00 10.00 N ATOM 121 CA THR A 8 3.883 1.998 -7.601 1.00 10.00 C ATOM 122 C THR A 8 4.371 2.705 -8.876 1.00 10.00 C ATOM 123 O THR A 8 3.744 2.545 -9.926 1.00 10.00 O ATOM 124 CB THR A 8 4.881 0.875 -7.198 1.00 10.00 C ATOM 125 OG1 THR A 8 4.562 -0.405 -7.735 1.00 10.00 O ATOM 126 CG2 THR A 8 4.965 0.739 -5.685 1.00 10.00 C ATOM 0 H THR A 8 2.575 0.875 -8.742 1.00 10.00 H new ATOM 0 HA THR A 8 3.811 2.723 -6.790 1.00 10.00 H new ATOM 0 HB THR A 8 5.836 1.189 -7.620 1.00 10.00 H new ATOM 0 HG1 THR A 8 4.988 -0.507 -8.612 1.00 10.00 H new ATOM 0 HG21 THR A 8 5.669 -0.053 -5.429 1.00 10.00 H new ATOM 0 HG22 THR A 8 5.305 1.680 -5.253 1.00 10.00 H new ATOM 0 HG23 THR A 8 3.981 0.492 -5.287 1.00 10.00 H new ATOM 134 N CYS A 9 5.466 3.437 -8.756 1.00 10.00 N ATOM 135 CA CYS A 9 6.227 4.003 -9.850 1.00 10.00 C ATOM 136 C CYS A 9 7.535 3.291 -9.584 1.00 10.00 C ATOM 137 O CYS A 9 8.207 3.610 -8.612 1.00 10.00 O ATOM 138 CB CYS A 9 6.474 5.500 -9.762 1.00 10.00 C ATOM 139 SG CYS A 9 7.675 5.923 -11.065 1.00 10.00 S ATOM 0 H CYS A 9 5.866 3.662 -7.845 1.00 10.00 H new ATOM 0 HA CYS A 9 5.737 3.882 -10.816 1.00 10.00 H new ATOM 0 HB2 CYS A 9 5.545 6.052 -9.901 1.00 10.00 H new ATOM 0 HB3 CYS A 9 6.861 5.769 -8.779 1.00 10.00 H new ATOM 144 N ASN A 10 7.940 2.326 -10.389 1.00 10.00 N ATOM 145 CA ASN A 10 9.189 1.633 -10.185 1.00 10.00 C ATOM 146 C ASN A 10 10.384 2.557 -10.450 1.00 10.00 C ATOM 147 O ASN A 10 11.532 2.134 -10.283 1.00 10.00 O ATOM 148 CB ASN A 10 9.241 0.350 -10.999 1.00 10.00 C ATOM 149 CG ASN A 10 10.338 -0.567 -10.492 1.00 10.00 C ATOM 150 OD1 ASN A 10 10.538 -0.715 -9.296 1.00 10.00 O ATOM 151 ND2 ASN A 10 11.085 -1.175 -11.387 1.00 10.00 N ATOM 0 H ASN A 10 7.411 2.005 -11.199 1.00 10.00 H new ATOM 0 HA ASN A 10 9.253 1.338 -9.138 1.00 10.00 H new ATOM 0 HB2 ASN A 10 8.280 -0.161 -10.943 1.00 10.00 H new ATOM 0 HB3 ASN A 10 9.415 0.587 -12.049 1.00 10.00 H new ATOM 0 HD21 ASN A 10 11.847 -1.783 -11.087 1.00 10.00 H new ATOM 0 HD22 ASN A 10 10.902 -1.039 -12.381 1.00 10.00 H new ATOM 158 N GLU A 11 10.165 3.830 -10.815 1.00 10.00 N ATOM 159 CA GLU A 11 11.231 4.804 -10.882 1.00 10.00 C ATOM 160 C GLU A 11 11.328 5.605 -9.588 1.00 10.00 C ATOM 161 O GLU A 11 12.426 6.017 -9.232 1.00 10.00 O ATOM 162 CB GLU A 11 11.157 5.718 -12.095 1.00 10.00 C ATOM 163 CG GLU A 11 12.310 5.398 -13.055 1.00 10.00 C ATOM 164 CD GLU A 11 13.657 5.803 -12.416 1.00 10.00 C ATOM 165 OE1 GLU A 11 14.163 5.046 -11.564 1.00 10.00 O ATOM 166 OE2 GLU A 11 14.092 6.946 -12.712 1.00 10.00 O ATOM 0 H GLU A 11 9.247 4.197 -11.067 1.00 10.00 H new ATOM 0 HA GLU A 11 12.149 4.229 -11.005 1.00 10.00 H new ATOM 0 HB2 GLU A 11 10.201 5.588 -12.603 1.00 10.00 H new ATOM 0 HB3 GLU A 11 11.211 6.760 -11.781 1.00 10.00 H new ATOM 0 HG2 GLU A 11 12.315 4.333 -13.289 1.00 10.00 H new ATOM 0 HG3 GLU A 11 12.170 5.931 -13.996 1.00 10.00 H new ATOM 173 N CYS A 12 10.233 5.738 -8.831 1.00 10.00 N ATOM 174 CA CYS A 12 10.236 6.403 -7.535 1.00 10.00 C ATOM 175 C CYS A 12 10.324 5.370 -6.407 1.00 10.00 C ATOM 176 O CYS A 12 10.712 5.688 -5.288 1.00 10.00 O ATOM 177 CB CYS A 12 8.984 7.264 -7.365 1.00 10.00 C ATOM 178 SG CYS A 12 8.754 8.476 -8.705 1.00 10.00 S ATOM 0 H CYS A 12 9.317 5.383 -9.107 1.00 10.00 H new ATOM 0 HA CYS A 12 11.110 7.053 -7.487 1.00 10.00 H new ATOM 0 HB2 CYS A 12 8.109 6.615 -7.318 1.00 10.00 H new ATOM 0 HB3 CYS A 12 9.041 7.792 -6.413 1.00 10.00 H new ATOM 183 N LYS A 13 9.940 4.127 -6.700 1.00 10.00 N ATOM 184 CA LYS A 13 9.769 2.999 -5.796 1.00 10.00 C ATOM 185 C LYS A 13 8.957 3.428 -4.594 1.00 10.00 C ATOM 186 O LYS A 13 9.166 2.997 -3.464 1.00 10.00 O ATOM 187 CB LYS A 13 11.122 2.304 -5.501 1.00 10.00 C ATOM 188 CG LYS A 13 11.574 1.415 -6.680 1.00 10.00 C ATOM 189 CD LYS A 13 12.821 1.863 -7.457 1.00 10.00 C ATOM 190 CE LYS A 13 12.823 3.322 -7.900 1.00 10.00 C ATOM 191 NZ LYS A 13 13.721 3.586 -9.055 1.00 10.00 N ATOM 0 H LYS A 13 9.723 3.866 -7.662 1.00 10.00 H new ATOM 0 HA LYS A 13 9.182 2.210 -6.267 1.00 10.00 H new ATOM 0 HB2 LYS A 13 11.883 3.058 -5.301 1.00 10.00 H new ATOM 0 HB3 LYS A 13 11.031 1.696 -4.601 1.00 10.00 H new ATOM 0 HG2 LYS A 13 11.757 0.412 -6.296 1.00 10.00 H new ATOM 0 HG3 LYS A 13 10.745 1.340 -7.384 1.00 10.00 H new ATOM 0 HD2 LYS A 13 13.699 1.688 -6.835 1.00 10.00 H new ATOM 0 HD3 LYS A 13 12.925 1.232 -8.340 1.00 10.00 H new ATOM 0 HE2 LYS A 13 11.807 3.615 -8.164 1.00 10.00 H new ATOM 0 HE3 LYS A 13 13.128 3.948 -7.062 1.00 10.00 H new ATOM 0 HZ1 LYS A 13 13.625 4.579 -9.349 1.00 10.00 H new ATOM 0 HZ2 LYS A 13 14.706 3.400 -8.778 1.00 10.00 H new ATOM 0 HZ3 LYS A 13 13.460 2.964 -9.847 1.00 10.00 H new ATOM 205 N HIS A 14 7.943 4.223 -4.907 1.00 10.00 N ATOM 206 CA HIS A 14 6.915 4.683 -4.004 1.00 10.00 C ATOM 207 C HIS A 14 5.579 4.391 -4.700 1.00 10.00 C ATOM 208 O HIS A 14 5.516 4.098 -5.898 1.00 10.00 O ATOM 209 CB HIS A 14 7.083 6.175 -3.677 1.00 10.00 C ATOM 210 CG HIS A 14 6.011 6.663 -2.741 1.00 10.00 C ATOM 211 ND1 HIS A 14 5.650 6.035 -1.536 1.00 10.00 N ATOM 212 CD2 HIS A 14 5.012 7.543 -3.084 1.00 10.00 C ATOM 213 CE1 HIS A 14 4.475 6.567 -1.176 1.00 10.00 C ATOM 214 NE2 HIS A 14 4.044 7.443 -2.103 1.00 10.00 N ATOM 0 H HIS A 14 7.815 4.580 -5.854 1.00 10.00 H new ATOM 0 HA HIS A 14 6.970 4.171 -3.043 1.00 10.00 H new ATOM 0 HB2 HIS A 14 8.062 6.341 -3.227 1.00 10.00 H new ATOM 0 HB3 HIS A 14 7.053 6.755 -4.599 1.00 10.00 H new ATOM 0 HD2 HIS A 14 4.988 8.187 -3.951 1.00 10.00 H new ATOM 0 HE1 HIS A 14 3.945 6.326 -0.266 1.00 10.00 H new ATOM 0 HE2 HIS A 14 3.157 7.946 -2.084 1.00 10.00 H new ATOM 222 N HIS A 15 4.524 4.432 -3.896 1.00 10.00 N ATOM 223 CA HIS A 15 3.138 4.182 -4.257 1.00 10.00 C ATOM 224 C HIS A 15 2.615 5.294 -5.169 1.00 10.00 C ATOM 225 O HIS A 15 2.992 6.461 -5.044 1.00 10.00 O ATOM 226 CB HIS A 15 2.309 4.037 -2.963 1.00 10.00 C ATOM 227 CG HIS A 15 1.070 4.899 -2.901 1.00 10.00 C ATOM 228 ND1 HIS A 15 0.980 6.150 -2.288 1.00 10.00 N ATOM 229 CD2 HIS A 15 -0.092 4.629 -3.563 1.00 10.00 C ATOM 230 CE1 HIS A 15 -0.244 6.610 -2.605 1.00 10.00 C ATOM 231 NE2 HIS A 15 -0.906 5.717 -3.362 1.00 10.00 N ATOM 0 H HIS A 15 4.623 4.657 -2.906 1.00 10.00 H new ATOM 0 HA HIS A 15 3.052 3.254 -4.823 1.00 10.00 H new ATOM 0 HB2 HIS A 15 2.014 2.994 -2.853 1.00 10.00 H new ATOM 0 HB3 HIS A 15 2.946 4.279 -2.112 1.00 10.00 H new ATOM 0 HD1 HIS A 15 1.689 6.615 -1.722 1.00 10.00 H new ATOM 0 HD2 HIS A 15 -0.325 3.740 -4.130 1.00 10.00 H new ATOM 0 HE1 HIS A 15 -0.640 7.565 -2.294 1.00 10.00 H new ATOM 239 N VAL A 16 1.658 4.942 -6.016 1.00 10.00 N ATOM 240 CA VAL A 16 0.911 5.842 -6.893 1.00 10.00 C ATOM 241 C VAL A 16 -0.515 5.267 -7.033 1.00 10.00 C ATOM 242 O VAL A 16 -0.738 4.081 -6.760 1.00 10.00 O ATOM 243 CB VAL A 16 1.639 6.020 -8.248 1.00 10.00 C ATOM 244 CG1 VAL A 16 3.154 6.215 -8.118 1.00 10.00 C ATOM 245 CG2 VAL A 16 1.427 4.837 -9.210 1.00 10.00 C ATOM 0 H VAL A 16 1.364 3.971 -6.118 1.00 10.00 H new ATOM 0 HA VAL A 16 0.845 6.845 -6.473 1.00 10.00 H new ATOM 0 HB VAL A 16 1.184 6.925 -8.649 1.00 10.00 H new ATOM 0 HG11 VAL A 16 3.592 6.333 -9.109 1.00 10.00 H new ATOM 0 HG12 VAL A 16 3.356 7.106 -7.524 1.00 10.00 H new ATOM 0 HG13 VAL A 16 3.592 5.345 -7.629 1.00 10.00 H new ATOM 0 HG21 VAL A 16 1.963 5.024 -10.140 1.00 10.00 H new ATOM 0 HG22 VAL A 16 1.804 3.923 -8.751 1.00 10.00 H new ATOM 0 HG23 VAL A 16 0.363 4.725 -9.420 1.00 10.00 H new ATOM 255 N GLU A 17 -1.494 6.079 -7.440 1.00 10.00 N ATOM 256 CA GLU A 17 -2.885 5.638 -7.638 1.00 10.00 C ATOM 257 C GLU A 17 -3.162 5.399 -9.123 1.00 10.00 C ATOM 258 O GLU A 17 -4.075 4.650 -9.478 1.00 10.00 O ATOM 259 CB GLU A 17 -3.881 6.642 -7.024 1.00 10.00 C ATOM 260 CG GLU A 17 -3.499 8.138 -7.071 1.00 10.00 C ATOM 261 CD GLU A 17 -3.134 8.574 -8.484 1.00 10.00 C ATOM 262 OE1 GLU A 17 -4.065 8.795 -9.286 1.00 10.00 O ATOM 263 OE2 GLU A 17 -1.920 8.514 -8.783 1.00 10.00 O ATOM 0 H GLU A 17 -1.347 7.068 -7.644 1.00 10.00 H new ATOM 0 HA GLU A 17 -3.025 4.692 -7.116 1.00 10.00 H new ATOM 0 HB2 GLU A 17 -4.838 6.522 -7.533 1.00 10.00 H new ATOM 0 HB3 GLU A 17 -4.038 6.367 -5.981 1.00 10.00 H new ATOM 0 HG2 GLU A 17 -4.332 8.739 -6.707 1.00 10.00 H new ATOM 0 HG3 GLU A 17 -2.657 8.321 -6.403 1.00 10.00 H new ATOM 270 N THR A 18 -2.359 6.001 -9.987 1.00 10.00 N ATOM 271 CA THR A 18 -2.438 5.918 -11.440 1.00 10.00 C ATOM 272 C THR A 18 -1.009 5.693 -11.955 1.00 10.00 C ATOM 273 O THR A 18 -0.087 6.413 -11.558 1.00 10.00 O ATOM 274 CB THR A 18 -3.091 7.228 -11.924 1.00 10.00 C ATOM 275 OG1 THR A 18 -4.390 7.367 -11.337 1.00 10.00 O ATOM 276 CG2 THR A 18 -3.295 7.275 -13.451 1.00 10.00 C ATOM 0 H THR A 18 -1.590 6.595 -9.676 1.00 10.00 H new ATOM 0 HA THR A 18 -3.046 5.095 -11.816 1.00 10.00 H new ATOM 0 HB THR A 18 -2.410 8.026 -11.629 1.00 10.00 H new ATOM 0 HG1 THR A 18 -4.298 7.593 -10.388 1.00 10.00 H new ATOM 0 HG21 THR A 18 -3.758 8.222 -13.727 1.00 10.00 H new ATOM 0 HG22 THR A 18 -2.330 7.184 -13.950 1.00 10.00 H new ATOM 0 HG23 THR A 18 -3.941 6.452 -13.757 1.00 10.00 H new ATOM 284 N ARG A 19 -0.791 4.680 -12.805 1.00 10.00 N ATOM 285 CA ARG A 19 0.546 4.361 -13.333 1.00 10.00 C ATOM 286 C ARG A 19 0.458 3.953 -14.782 1.00 10.00 C ATOM 287 O ARG A 19 -0.591 3.554 -15.284 1.00 10.00 O ATOM 288 CB ARG A 19 1.227 3.203 -12.558 1.00 10.00 C ATOM 289 CG ARG A 19 0.579 1.821 -12.821 1.00 10.00 C ATOM 290 CD ARG A 19 1.316 0.562 -12.337 1.00 10.00 C ATOM 291 NE ARG A 19 0.398 -0.593 -12.415 1.00 10.00 N ATOM 292 CZ ARG A 19 0.736 -1.873 -12.626 1.00 10.00 C ATOM 293 NH1 ARG A 19 1.974 -2.320 -12.504 1.00 10.00 N ATOM 294 NH2 ARG A 19 -0.197 -2.734 -13.014 1.00 10.00 N ATOM 0 H ARG A 19 -1.528 4.062 -13.145 1.00 10.00 H new ATOM 0 HA ARG A 19 1.142 5.266 -13.217 1.00 10.00 H new ATOM 0 HB2 ARG A 19 2.280 3.161 -12.835 1.00 10.00 H new ATOM 0 HB3 ARG A 19 1.187 3.417 -11.490 1.00 10.00 H new ATOM 0 HG2 ARG A 19 -0.409 1.825 -12.360 1.00 10.00 H new ATOM 0 HG3 ARG A 19 0.429 1.724 -13.896 1.00 10.00 H new ATOM 0 HD2 ARG A 19 2.199 0.383 -12.951 1.00 10.00 H new ATOM 0 HD3 ARG A 19 1.662 0.699 -11.313 1.00 10.00 H new ATOM 0 HE ARG A 19 -0.596 -0.396 -12.296 1.00 10.00 H new ATOM 0 HH11 ARG A 19 2.723 -1.681 -12.238 1.00 10.00 H new ATOM 0 HH12 ARG A 19 2.180 -3.304 -12.676 1.00 10.00 H new ATOM 0 HH21 ARG A 19 -1.158 -2.419 -13.148 1.00 10.00 H new ATOM 0 HH22 ARG A 19 0.047 -3.711 -13.178 1.00 10.00 H new ATOM 308 N TRP A 20 1.625 3.928 -15.386 1.00 10.00 N ATOM 309 CA TRP A 20 1.944 3.368 -16.683 1.00 10.00 C ATOM 310 C TRP A 20 2.627 2.072 -16.222 1.00 10.00 C ATOM 311 O TRP A 20 3.310 2.058 -15.192 1.00 10.00 O ATOM 312 CB TRP A 20 2.818 4.371 -17.450 1.00 10.00 C ATOM 313 CG TRP A 20 2.110 5.675 -17.671 1.00 10.00 C ATOM 314 CD1 TRP A 20 2.057 6.707 -16.799 1.00 10.00 C ATOM 315 CD2 TRP A 20 1.241 6.076 -18.778 1.00 10.00 C ATOM 316 NE1 TRP A 20 1.198 7.681 -17.267 1.00 10.00 N ATOM 317 CE2 TRP A 20 0.641 7.335 -18.478 1.00 10.00 C ATOM 318 CE3 TRP A 20 0.861 5.457 -19.987 1.00 10.00 C ATOM 319 CZ2 TRP A 20 -0.301 7.937 -19.315 1.00 10.00 C ATOM 320 CZ3 TRP A 20 -0.077 6.068 -20.853 1.00 10.00 C ATOM 321 CH2 TRP A 20 -0.644 7.312 -20.519 1.00 10.00 C ATOM 0 H TRP A 20 2.449 4.335 -14.944 1.00 10.00 H new ATOM 0 HA TRP A 20 1.138 3.169 -17.390 1.00 10.00 H new ATOM 0 HB2 TRP A 20 3.740 4.548 -16.896 1.00 10.00 H new ATOM 0 HB3 TRP A 20 3.102 3.944 -18.412 1.00 10.00 H new ATOM 0 HD1 TRP A 20 2.607 6.761 -15.871 1.00 10.00 H new ATOM 0 HE1 TRP A 20 1.000 8.552 -16.775 1.00 10.00 H new ATOM 0 HE3 TRP A 20 1.292 4.504 -20.256 1.00 10.00 H new ATOM 0 HZ2 TRP A 20 -0.760 8.874 -19.036 1.00 10.00 H new ATOM 0 HZ3 TRP A 20 -0.359 5.578 -21.773 1.00 10.00 H new ATOM 0 HH2 TRP A 20 -1.344 7.784 -21.192 1.00 10.00 H new ATOM 332 N HIS A 21 2.395 0.967 -16.913 1.00 10.00 N ATOM 333 CA HIS A 21 2.890 -0.330 -16.504 1.00 10.00 C ATOM 334 C HIS A 21 3.437 -1.071 -17.709 1.00 10.00 C ATOM 335 O HIS A 21 2.712 -1.317 -18.673 1.00 10.00 O ATOM 336 CB HIS A 21 1.757 -1.091 -15.787 1.00 10.00 C ATOM 337 CG HIS A 21 1.773 -2.611 -15.816 1.00 10.00 C ATOM 338 ND1 HIS A 21 0.638 -3.415 -15.775 1.00 10.00 N ATOM 339 CD2 HIS A 21 2.868 -3.417 -15.961 1.00 10.00 C ATOM 340 CE1 HIS A 21 1.068 -4.682 -15.914 1.00 10.00 C ATOM 341 NE2 HIS A 21 2.411 -4.708 -16.035 1.00 10.00 N ATOM 0 H HIS A 21 1.854 0.949 -17.778 1.00 10.00 H new ATOM 0 HA HIS A 21 3.715 -0.231 -15.799 1.00 10.00 H new ATOM 0 HB2 HIS A 21 1.757 -0.779 -14.743 1.00 10.00 H new ATOM 0 HB3 HIS A 21 0.812 -0.761 -16.218 1.00 10.00 H new ATOM 0 HD2 HIS A 21 3.899 -3.097 -16.008 1.00 10.00 H new ATOM 0 HE1 HIS A 21 0.430 -5.553 -15.927 1.00 10.00 H new ATOM 0 HE2 HIS A 21 2.986 -5.541 -16.160 1.00 10.00 H new ATOM 349 N CYS A 22 4.719 -1.419 -17.650 1.00 10.00 N ATOM 350 CA CYS A 22 5.445 -2.200 -18.626 1.00 10.00 C ATOM 351 C CYS A 22 4.940 -3.651 -18.666 1.00 10.00 C ATOM 352 O CYS A 22 5.066 -4.382 -17.694 1.00 10.00 O ATOM 353 CB CYS A 22 6.920 -2.111 -18.203 1.00 10.00 C ATOM 354 SG CYS A 22 7.798 -0.881 -19.186 1.00 10.00 S ATOM 0 H CYS A 22 5.309 -1.141 -16.866 1.00 10.00 H new ATOM 0 HA CYS A 22 5.304 -1.821 -19.638 1.00 10.00 H new ATOM 0 HB2 CYS A 22 6.984 -1.851 -17.146 1.00 10.00 H new ATOM 0 HB3 CYS A 22 7.396 -3.084 -18.322 1.00 10.00 H new ATOM 359 N THR A 23 4.442 -4.077 -19.830 1.00 10.00 N ATOM 360 CA THR A 23 3.986 -5.464 -20.073 1.00 10.00 C ATOM 361 C THR A 23 5.030 -6.326 -20.815 1.00 10.00 C ATOM 362 O THR A 23 4.732 -7.378 -21.371 1.00 10.00 O ATOM 363 CB THR A 23 2.575 -5.475 -20.674 1.00 10.00 C ATOM 364 OG1 THR A 23 2.465 -4.607 -21.782 1.00 10.00 O ATOM 365 CG2 THR A 23 1.618 -4.958 -19.614 1.00 10.00 C ATOM 0 H THR A 23 4.340 -3.469 -20.643 1.00 10.00 H new ATOM 0 HA THR A 23 3.899 -5.969 -19.111 1.00 10.00 H new ATOM 0 HB THR A 23 2.351 -6.492 -20.996 1.00 10.00 H new ATOM 0 HG1 THR A 23 3.345 -4.228 -21.989 1.00 10.00 H new ATOM 0 HG21 THR A 23 0.603 -4.953 -20.011 1.00 10.00 H new ATOM 0 HG22 THR A 23 1.662 -5.605 -18.738 1.00 10.00 H new ATOM 0 HG23 THR A 23 1.902 -3.944 -19.331 1.00 10.00 H new ATOM 373 N VAL A 24 6.250 -5.803 -20.809 1.00 10.00 N ATOM 374 CA VAL A 24 7.524 -6.236 -21.322 1.00 10.00 C ATOM 375 C VAL A 24 8.315 -6.832 -20.143 1.00 10.00 C ATOM 376 O VAL A 24 8.619 -8.018 -20.127 1.00 10.00 O ATOM 377 CB VAL A 24 8.154 -4.951 -21.911 1.00 10.00 C ATOM 378 CG1 VAL A 24 7.874 -3.672 -21.114 1.00 10.00 C ATOM 379 CG2 VAL A 24 9.661 -5.058 -22.240 1.00 10.00 C ATOM 0 H VAL A 24 6.374 -4.897 -20.356 1.00 10.00 H new ATOM 0 HA VAL A 24 7.487 -7.008 -22.091 1.00 10.00 H new ATOM 0 HB VAL A 24 7.624 -4.861 -22.859 1.00 10.00 H new ATOM 0 HG11 VAL A 24 8.356 -2.826 -21.603 1.00 10.00 H new ATOM 0 HG12 VAL A 24 6.799 -3.500 -21.067 1.00 10.00 H new ATOM 0 HG13 VAL A 24 8.268 -3.779 -20.104 1.00 10.00 H new ATOM 0 HG21 VAL A 24 10.013 -4.110 -22.647 1.00 10.00 H new ATOM 0 HG22 VAL A 24 10.216 -5.291 -21.331 1.00 10.00 H new ATOM 0 HG23 VAL A 24 9.818 -5.849 -22.974 1.00 10.00 H new ATOM 389 N CYS A 25 8.570 -5.968 -19.164 1.00 10.00 N ATOM 390 CA CYS A 25 9.212 -6.215 -17.891 1.00 10.00 C ATOM 391 C CYS A 25 8.237 -6.917 -16.919 1.00 10.00 C ATOM 392 O CYS A 25 7.038 -7.016 -17.167 1.00 10.00 O ATOM 393 CB CYS A 25 9.606 -4.853 -17.281 1.00 10.00 C ATOM 394 SG CYS A 25 10.299 -3.623 -18.442 1.00 10.00 S ATOM 0 H CYS A 25 8.305 -4.988 -19.258 1.00 10.00 H new ATOM 0 HA CYS A 25 10.083 -6.852 -18.045 1.00 10.00 H new ATOM 0 HB2 CYS A 25 8.724 -4.420 -16.809 1.00 10.00 H new ATOM 0 HB3 CYS A 25 10.336 -5.029 -16.491 1.00 10.00 H new ATOM 399 N GLU A 26 8.748 -7.339 -15.760 1.00 10.00 N ATOM 400 CA GLU A 26 7.966 -7.948 -14.701 1.00 10.00 C ATOM 401 C GLU A 26 7.253 -6.864 -13.889 1.00 10.00 C ATOM 402 O GLU A 26 7.829 -6.322 -12.946 1.00 10.00 O ATOM 403 CB GLU A 26 8.846 -8.844 -13.802 1.00 10.00 C ATOM 404 CG GLU A 26 8.834 -10.292 -14.283 1.00 10.00 C ATOM 405 CD GLU A 26 9.667 -11.180 -13.353 1.00 10.00 C ATOM 406 OE1 GLU A 26 10.918 -11.131 -13.460 1.00 10.00 O ATOM 407 OE2 GLU A 26 9.033 -11.864 -12.502 1.00 10.00 O ATOM 0 H GLU A 26 9.740 -7.261 -15.534 1.00 10.00 H new ATOM 0 HA GLU A 26 7.210 -8.592 -15.151 1.00 10.00 H new ATOM 0 HB2 GLU A 26 9.869 -8.468 -13.799 1.00 10.00 H new ATOM 0 HB3 GLU A 26 8.486 -8.797 -12.774 1.00 10.00 H new ATOM 0 HG2 GLU A 26 7.808 -10.659 -14.321 1.00 10.00 H new ATOM 0 HG3 GLU A 26 9.230 -10.347 -15.297 1.00 10.00 H new ATOM 414 N ASP A 27 6.008 -6.557 -14.272 1.00 10.00 N ATOM 415 CA ASP A 27 5.090 -5.602 -13.622 1.00 10.00 C ATOM 416 C ASP A 27 5.725 -4.267 -13.203 1.00 10.00 C ATOM 417 O ASP A 27 5.366 -3.651 -12.190 1.00 10.00 O ATOM 418 CB ASP A 27 4.337 -6.330 -12.488 1.00 10.00 C ATOM 419 CG ASP A 27 3.153 -5.517 -11.978 1.00 10.00 C ATOM 420 OD1 ASP A 27 2.307 -5.066 -12.796 1.00 10.00 O ATOM 421 OD2 ASP A 27 3.055 -5.305 -10.749 1.00 10.00 O ATOM 0 H ASP A 27 5.585 -6.992 -15.092 1.00 10.00 H new ATOM 0 HA ASP A 27 4.368 -5.272 -14.369 1.00 10.00 H new ATOM 0 HB2 ASP A 27 3.985 -7.297 -12.848 1.00 10.00 H new ATOM 0 HB3 ASP A 27 5.024 -6.527 -11.665 1.00 10.00 H new ATOM 426 N TYR A 28 6.685 -3.826 -14.010 1.00 10.00 N ATOM 427 CA TYR A 28 7.413 -2.572 -13.859 1.00 10.00 C ATOM 428 C TYR A 28 6.404 -1.446 -14.078 1.00 10.00 C ATOM 429 O TYR A 28 5.506 -1.552 -14.917 1.00 10.00 O ATOM 430 CB TYR A 28 8.604 -2.553 -14.848 1.00 10.00 C ATOM 431 CG TYR A 28 9.471 -1.310 -14.822 1.00 10.00 C ATOM 432 CD1 TYR A 28 8.985 -0.082 -15.320 1.00 10.00 C ATOM 433 CD2 TYR A 28 10.807 -1.394 -14.392 1.00 10.00 C ATOM 434 CE1 TYR A 28 9.784 1.072 -15.273 1.00 10.00 C ATOM 435 CE2 TYR A 28 11.603 -0.247 -14.326 1.00 10.00 C ATOM 436 CZ TYR A 28 11.085 1.001 -14.734 1.00 10.00 C ATOM 437 OH TYR A 28 11.858 2.122 -14.635 1.00 10.00 O ATOM 0 H TYR A 28 6.990 -4.358 -14.825 1.00 10.00 H new ATOM 0 HA TYR A 28 7.850 -2.448 -12.868 1.00 10.00 H new ATOM 0 HB2 TYR A 28 9.236 -3.417 -14.641 1.00 10.00 H new ATOM 0 HB3 TYR A 28 8.214 -2.678 -15.858 1.00 10.00 H new ATOM 0 HD1 TYR A 28 7.992 -0.029 -15.740 1.00 10.00 H new ATOM 0 HD2 TYR A 28 11.221 -2.351 -14.111 1.00 10.00 H new ATOM 0 HE1 TYR A 28 9.403 2.010 -15.648 1.00 10.00 H new ATOM 0 HE2 TYR A 28 12.617 -0.316 -13.962 1.00 10.00 H new ATOM 0 HH TYR A 28 12.114 2.423 -15.532 1.00 10.00 H new ATOM 447 N ASP A 29 6.558 -0.360 -13.332 1.00 10.00 N ATOM 448 CA ASP A 29 5.626 0.747 -13.354 1.00 10.00 C ATOM 449 C ASP A 29 6.331 2.075 -13.494 1.00 10.00 C ATOM 450 O ASP A 29 7.495 2.163 -13.107 1.00 10.00 O ATOM 451 CB ASP A 29 4.938 0.916 -11.986 1.00 10.00 C ATOM 452 CG ASP A 29 4.803 -0.252 -11.052 1.00 10.00 C ATOM 453 OD1 ASP A 29 3.770 -0.930 -11.090 1.00 10.00 O ATOM 454 OD2 ASP A 29 5.647 -0.414 -10.145 1.00 10.00 O ATOM 0 H ASP A 29 7.341 -0.227 -12.692 1.00 10.00 H new ATOM 0 HA ASP A 29 4.950 0.519 -14.178 1.00 10.00 H new ATOM 0 HB2 ASP A 29 5.477 1.697 -11.449 1.00 10.00 H new ATOM 0 HB3 ASP A 29 3.933 1.294 -12.175 1.00 10.00 H new ATOM 459 N LEU A 30 5.583 3.106 -13.890 1.00 10.00 N ATOM 460 CA LEU A 30 6.014 4.485 -13.866 1.00 10.00 C ATOM 461 C LEU A 30 4.830 5.391 -13.544 1.00 10.00 C ATOM 462 O LEU A 30 3.787 5.253 -14.189 1.00 10.00 O ATOM 463 CB LEU A 30 6.530 4.920 -15.237 1.00 10.00 C ATOM 464 CG LEU A 30 7.866 4.301 -15.655 1.00 10.00 C ATOM 465 CD1 LEU A 30 8.339 4.912 -16.973 1.00 10.00 C ATOM 466 CD2 LEU A 30 8.986 4.568 -14.640 1.00 10.00 C ATOM 0 H LEU A 30 4.634 2.990 -14.245 1.00 10.00 H new ATOM 0 HA LEU A 30 6.801 4.566 -13.116 1.00 10.00 H new ATOM 0 HB2 LEU A 30 5.780 4.668 -15.987 1.00 10.00 H new ATOM 0 HB3 LEU A 30 6.633 6.005 -15.242 1.00 10.00 H new ATOM 0 HG LEU A 30 7.684 3.229 -15.734 1.00 10.00 H new ATOM 0 HD11 LEU A 30 9.290 4.464 -17.261 1.00 10.00 H new ATOM 0 HD12 LEU A 30 7.598 4.721 -17.749 1.00 10.00 H new ATOM 0 HD13 LEU A 30 8.466 5.988 -16.850 1.00 10.00 H new ATOM 0 HD21 LEU A 30 9.910 4.106 -14.988 1.00 10.00 H new ATOM 0 HD22 LEU A 30 9.134 5.643 -14.536 1.00 10.00 H new ATOM 0 HD23 LEU A 30 8.710 4.145 -13.674 1.00 10.00 H new ATOM 478 N CYS A 31 5.021 6.337 -12.618 1.00 10.00 N ATOM 479 CA CYS A 31 4.070 7.403 -12.400 1.00 10.00 C ATOM 480 C CYS A 31 4.055 8.256 -13.671 1.00 10.00 C ATOM 481 O CYS A 31 4.899 8.147 -14.564 1.00 10.00 O ATOM 482 CB CYS A 31 4.421 8.263 -11.177 1.00 10.00 C ATOM 483 SG CYS A 31 6.000 9.148 -11.346 1.00 10.00 S ATOM 0 H CYS A 31 5.838 6.375 -12.008 1.00 10.00 H new ATOM 0 HA CYS A 31 3.088 6.978 -12.193 1.00 10.00 H new ATOM 0 HB2 CYS A 31 3.623 8.987 -11.010 1.00 10.00 H new ATOM 0 HB3 CYS A 31 4.463 7.626 -10.294 1.00 10.00 H new ATOM 488 N ILE A 32 3.055 9.124 -13.742 1.00 10.00 N ATOM 489 CA ILE A 32 2.828 9.964 -14.893 1.00 10.00 C ATOM 490 C ILE A 32 4.079 10.779 -15.256 1.00 10.00 C ATOM 491 O ILE A 32 4.437 10.842 -16.428 1.00 10.00 O ATOM 492 CB ILE A 32 1.590 10.862 -14.648 1.00 10.00 C ATOM 493 CG1 ILE A 32 0.350 10.172 -14.022 1.00 10.00 C ATOM 494 CG2 ILE A 32 1.273 11.562 -15.976 1.00 10.00 C ATOM 495 CD1 ILE A 32 -0.089 8.846 -14.654 1.00 10.00 C ATOM 0 H ILE A 32 2.377 9.260 -12.992 1.00 10.00 H new ATOM 0 HA ILE A 32 2.622 9.331 -15.756 1.00 10.00 H new ATOM 0 HB ILE A 32 1.850 11.577 -13.868 1.00 10.00 H new ATOM 0 HG12 ILE A 32 0.555 9.995 -12.966 1.00 10.00 H new ATOM 0 HG13 ILE A 32 -0.488 10.867 -14.072 1.00 10.00 H new ATOM 0 HG21 ILE A 32 0.404 12.207 -15.849 1.00 10.00 H new ATOM 0 HG22 ILE A 32 2.129 12.162 -16.284 1.00 10.00 H new ATOM 0 HG23 ILE A 32 1.061 10.814 -16.740 1.00 10.00 H new ATOM 0 HD11 ILE A 32 -0.964 8.465 -14.128 1.00 10.00 H new ATOM 0 HD12 ILE A 32 -0.337 9.007 -15.703 1.00 10.00 H new ATOM 0 HD13 ILE A 32 0.722 8.122 -14.581 1.00 10.00 H new ATOM 507 N ASN A 33 4.722 11.394 -14.264 1.00 10.00 N ATOM 508 CA ASN A 33 5.912 12.218 -14.423 1.00 10.00 C ATOM 509 C ASN A 33 7.090 11.439 -14.986 1.00 10.00 C ATOM 510 O ASN A 33 7.760 11.923 -15.907 1.00 10.00 O ATOM 511 CB ASN A 33 6.294 12.826 -13.052 1.00 10.00 C ATOM 512 CG ASN A 33 7.792 13.105 -12.904 1.00 10.00 C ATOM 513 OD1 ASN A 33 8.302 14.093 -13.418 1.00 10.00 O ATOM 514 ND2 ASN A 33 8.509 12.233 -12.222 1.00 10.00 N ATOM 0 H ASN A 33 4.415 11.327 -13.294 1.00 10.00 H new ATOM 0 HA ASN A 33 5.677 13.005 -15.140 1.00 10.00 H new ATOM 0 HB2 ASN A 33 5.743 13.756 -12.910 1.00 10.00 H new ATOM 0 HB3 ASN A 33 5.979 12.145 -12.261 1.00 10.00 H new ATOM 0 HD21 ASN A 33 9.513 12.373 -12.113 1.00 10.00 H new ATOM 0 HD22 ASN A 33 8.059 11.419 -11.804 1.00 10.00 H new ATOM 521 N CYS A 34 7.324 10.256 -14.435 1.00 10.00 N ATOM 522 CA CYS A 34 8.424 9.438 -14.887 1.00 10.00 C ATOM 523 C CYS A 34 8.140 8.898 -16.282 1.00 10.00 C ATOM 524 O CYS A 34 9.034 8.921 -17.119 1.00 10.00 O ATOM 525 CB CYS A 34 8.667 8.327 -13.880 1.00 10.00 C ATOM 526 SG CYS A 34 9.448 9.010 -12.401 1.00 10.00 S ATOM 0 H CYS A 34 6.769 9.850 -13.682 1.00 10.00 H new ATOM 0 HA CYS A 34 9.333 10.036 -14.956 1.00 10.00 H new ATOM 0 HB2 CYS A 34 7.724 7.848 -13.617 1.00 10.00 H new ATOM 0 HB3 CYS A 34 9.304 7.558 -14.318 1.00 10.00 H new ATOM 531 N TYR A 35 6.918 8.482 -16.574 1.00 10.00 N ATOM 532 CA TYR A 35 6.567 8.048 -17.916 1.00 10.00 C ATOM 533 C TYR A 35 6.848 9.195 -18.928 1.00 10.00 C ATOM 534 O TYR A 35 7.468 8.984 -19.967 1.00 10.00 O ATOM 535 CB TYR A 35 5.100 7.602 -17.951 1.00 10.00 C ATOM 536 CG TYR A 35 4.645 7.131 -19.321 1.00 10.00 C ATOM 537 CD1 TYR A 35 5.170 5.944 -19.867 1.00 10.00 C ATOM 538 CD2 TYR A 35 3.717 7.894 -20.057 1.00 10.00 C ATOM 539 CE1 TYR A 35 4.821 5.543 -21.171 1.00 10.00 C ATOM 540 CE2 TYR A 35 3.316 7.470 -21.334 1.00 10.00 C ATOM 541 CZ TYR A 35 3.883 6.301 -21.913 1.00 10.00 C ATOM 542 OH TYR A 35 3.572 5.928 -23.182 1.00 10.00 O ATOM 0 H TYR A 35 6.154 8.436 -15.900 1.00 10.00 H new ATOM 0 HA TYR A 35 7.180 7.193 -18.202 1.00 10.00 H new ATOM 0 HB2 TYR A 35 4.956 6.796 -17.232 1.00 10.00 H new ATOM 0 HB3 TYR A 35 4.468 8.431 -17.632 1.00 10.00 H new ATOM 0 HD1 TYR A 35 5.845 5.337 -19.282 1.00 10.00 H new ATOM 0 HD2 TYR A 35 3.314 8.805 -19.639 1.00 10.00 H new ATOM 0 HE1 TYR A 35 5.267 4.660 -21.604 1.00 10.00 H new ATOM 0 HE2 TYR A 35 2.574 8.034 -21.879 1.00 10.00 H new ATOM 0 HH TYR A 35 2.913 6.550 -23.554 1.00 10.00 H new ATOM 552 N ASN A 36 6.458 10.422 -18.541 1.00 10.00 N ATOM 553 CA ASN A 36 6.629 11.667 -19.277 1.00 10.00 C ATOM 554 C ASN A 36 8.086 12.101 -19.479 1.00 10.00 C ATOM 555 O ASN A 36 8.309 13.016 -20.270 1.00 10.00 O ATOM 556 CB ASN A 36 5.876 12.816 -18.569 1.00 10.00 C ATOM 557 CG ASN A 36 4.484 13.057 -19.151 1.00 10.00 C ATOM 558 OD1 ASN A 36 4.248 13.959 -19.938 1.00 10.00 O ATOM 559 ND2 ASN A 36 3.509 12.274 -18.741 1.00 10.00 N ATOM 0 H ASN A 36 5.986 10.570 -17.649 1.00 10.00 H new ATOM 0 HA ASN A 36 6.218 11.463 -20.266 1.00 10.00 H new ATOM 0 HB2 ASN A 36 5.786 12.586 -17.507 1.00 10.00 H new ATOM 0 HB3 ASN A 36 6.462 13.732 -18.648 1.00 10.00 H new ATOM 0 HD21 ASN A 36 2.559 12.422 -19.081 1.00 10.00 H new ATOM 0 HD22 ASN A 36 3.703 11.519 -18.083 1.00 10.00 H new ATOM 566 N THR A 37 9.063 11.522 -18.765 1.00 10.00 N ATOM 567 CA THR A 37 10.447 11.991 -18.842 1.00 10.00 C ATOM 568 C THR A 37 11.473 10.885 -19.040 1.00 10.00 C ATOM 569 O THR A 37 12.322 10.961 -19.930 1.00 10.00 O ATOM 570 CB THR A 37 10.792 12.819 -17.595 1.00 10.00 C ATOM 571 OG1 THR A 37 10.511 12.118 -16.396 1.00 10.00 O ATOM 572 CG2 THR A 37 10.044 14.144 -17.534 1.00 10.00 C ATOM 0 H THR A 37 8.918 10.734 -18.133 1.00 10.00 H new ATOM 0 HA THR A 37 10.504 12.611 -19.737 1.00 10.00 H new ATOM 0 HB THR A 37 11.862 13.010 -17.682 1.00 10.00 H new ATOM 0 HG1 THR A 37 9.541 12.074 -16.262 1.00 10.00 H new ATOM 0 HG21 THR A 37 10.331 14.682 -16.631 1.00 10.00 H new ATOM 0 HG22 THR A 37 10.295 14.744 -18.409 1.00 10.00 H new ATOM 0 HG23 THR A 37 8.971 13.955 -17.519 1.00 10.00 H new ATOM 580 N LYS A 38 11.385 9.842 -18.225 1.00 10.00 N ATOM 581 CA LYS A 38 12.273 8.681 -18.252 1.00 10.00 C ATOM 582 C LYS A 38 12.160 7.911 -19.567 1.00 10.00 C ATOM 583 O LYS A 38 13.037 7.097 -19.859 1.00 10.00 O ATOM 584 CB LYS A 38 11.998 7.775 -17.040 1.00 10.00 C ATOM 585 CG LYS A 38 11.894 8.509 -15.681 1.00 10.00 C ATOM 586 CD LYS A 38 13.204 9.107 -15.150 1.00 10.00 C ATOM 587 CE LYS A 38 12.930 9.924 -13.870 1.00 10.00 C ATOM 588 NZ LYS A 38 12.467 9.085 -12.742 1.00 10.00 N ATOM 0 H LYS A 38 10.670 9.776 -17.501 1.00 10.00 H new ATOM 0 HA LYS A 38 13.301 9.038 -18.187 1.00 10.00 H new ATOM 0 HB2 LYS A 38 11.068 7.233 -17.215 1.00 10.00 H new ATOM 0 HB3 LYS A 38 12.793 7.032 -16.974 1.00 10.00 H new ATOM 0 HG2 LYS A 38 11.162 9.311 -15.776 1.00 10.00 H new ATOM 0 HG3 LYS A 38 11.507 7.810 -14.939 1.00 10.00 H new ATOM 0 HD2 LYS A 38 13.917 8.311 -14.937 1.00 10.00 H new ATOM 0 HD3 LYS A 38 13.656 9.745 -15.909 1.00 10.00 H new ATOM 0 HE2 LYS A 38 13.840 10.448 -13.577 1.00 10.00 H new ATOM 0 HE3 LYS A 38 12.179 10.684 -14.084 1.00 10.00 H new ATOM 0 HZ1 LYS A 38 12.697 9.555 -11.843 1.00 10.00 H new ATOM 0 HZ2 LYS A 38 11.438 8.950 -12.809 1.00 10.00 H new ATOM 0 HZ3 LYS A 38 12.940 8.160 -12.780 1.00 10.00 H new ATOM 602 N SER A 39 11.135 8.186 -20.383 1.00 10.00 N ATOM 603 CA SER A 39 10.963 7.671 -21.732 1.00 10.00 C ATOM 604 C SER A 39 11.246 6.162 -21.888 1.00 10.00 C ATOM 605 O SER A 39 11.862 5.740 -22.871 1.00 10.00 O ATOM 606 CB SER A 39 11.804 8.564 -22.663 1.00 10.00 C ATOM 607 OG SER A 39 11.492 9.929 -22.438 1.00 10.00 O ATOM 0 H SER A 39 10.373 8.802 -20.101 1.00 10.00 H new ATOM 0 HA SER A 39 9.910 7.725 -22.008 1.00 10.00 H new ATOM 0 HB2 SER A 39 12.865 8.391 -22.485 1.00 10.00 H new ATOM 0 HB3 SER A 39 11.609 8.305 -23.703 1.00 10.00 H new ATOM 0 HG SER A 39 11.896 10.222 -21.594 1.00 10.00 H new ATOM 613 N HIS A 40 10.768 5.379 -20.920 1.00 10.00 N ATOM 614 CA HIS A 40 10.850 3.921 -20.882 1.00 10.00 C ATOM 615 C HIS A 40 9.919 3.430 -21.996 1.00 10.00 C ATOM 616 O HIS A 40 8.721 3.238 -21.820 1.00 10.00 O ATOM 617 CB HIS A 40 10.458 3.480 -19.472 1.00 10.00 C ATOM 618 CG HIS A 40 11.003 2.175 -18.970 1.00 10.00 C ATOM 619 ND1 HIS A 40 11.969 2.030 -18.001 1.00 10.00 N ATOM 620 CD2 HIS A 40 10.515 0.931 -19.248 1.00 10.00 C ATOM 621 CE1 HIS A 40 12.063 0.719 -17.692 1.00 10.00 C ATOM 622 NE2 HIS A 40 11.185 0.009 -18.411 1.00 10.00 N ATOM 0 H HIS A 40 10.291 5.763 -20.104 1.00 10.00 H new ATOM 0 HA HIS A 40 11.840 3.502 -21.064 1.00 10.00 H new ATOM 0 HB2 HIS A 40 10.768 4.261 -18.778 1.00 10.00 H new ATOM 0 HB3 HIS A 40 9.370 3.428 -19.428 1.00 10.00 H new ATOM 0 HD1 HIS A 40 12.519 2.783 -17.588 1.00 10.00 H new ATOM 0 HD2 HIS A 40 9.754 0.694 -19.976 1.00 10.00 H new ATOM 0 HE1 HIS A 40 12.748 0.303 -16.968 1.00 10.00 H new ATOM 630 N THR A 41 10.480 3.343 -23.201 1.00 10.00 N ATOM 631 CA THR A 41 9.847 3.115 -24.485 1.00 10.00 C ATOM 632 C THR A 41 9.150 1.776 -24.705 1.00 10.00 C ATOM 633 O THR A 41 8.831 1.459 -25.852 1.00 10.00 O ATOM 634 CB THR A 41 10.948 3.306 -25.571 1.00 10.00 C ATOM 635 OG1 THR A 41 12.145 3.916 -25.094 1.00 10.00 O ATOM 636 CG2 THR A 41 10.463 4.139 -26.762 1.00 10.00 C ATOM 0 H THR A 41 11.490 3.441 -23.305 1.00 10.00 H new ATOM 0 HA THR A 41 9.026 3.830 -24.538 1.00 10.00 H new ATOM 0 HB THR A 41 11.169 2.283 -25.877 1.00 10.00 H new ATOM 0 HG1 THR A 41 12.786 4.000 -25.831 1.00 10.00 H new ATOM 0 HG21 THR A 41 11.270 4.240 -27.488 1.00 10.00 H new ATOM 0 HG22 THR A 41 9.613 3.643 -27.231 1.00 10.00 H new ATOM 0 HG23 THR A 41 10.160 5.127 -26.416 1.00 10.00 H new ATOM 644 N HIS A 42 8.926 0.930 -23.696 1.00 10.00 N ATOM 645 CA HIS A 42 8.391 -0.398 -23.983 1.00 10.00 C ATOM 646 C HIS A 42 6.865 -0.443 -24.101 1.00 10.00 C ATOM 647 O HIS A 42 6.146 0.524 -23.817 1.00 10.00 O ATOM 648 CB HIS A 42 8.849 -1.327 -22.891 1.00 10.00 C ATOM 649 CG HIS A 42 10.308 -1.288 -22.528 1.00 10.00 C ATOM 650 ND1 HIS A 42 10.768 -1.392 -21.221 1.00 10.00 N ATOM 651 CD2 HIS A 42 11.368 -1.130 -23.369 1.00 10.00 C ATOM 652 CE1 HIS A 42 12.102 -1.298 -21.294 1.00 10.00 C ATOM 653 NE2 HIS A 42 12.487 -1.133 -22.571 1.00 10.00 N ATOM 0 H HIS A 42 9.099 1.131 -22.711 1.00 10.00 H new ATOM 0 HA HIS A 42 8.768 -0.702 -24.960 1.00 10.00 H new ATOM 0 HB2 HIS A 42 8.271 -1.106 -21.994 1.00 10.00 H new ATOM 0 HB3 HIS A 42 8.601 -2.346 -23.187 1.00 10.00 H new ATOM 0 HD2 HIS A 42 11.336 -1.024 -24.443 1.00 10.00 H new ATOM 0 HE1 HIS A 42 12.772 -1.348 -20.448 1.00 10.00 H new ATOM 0 HE2 HIS A 42 13.449 -1.028 -22.894 1.00 10.00 H new ATOM 661 N LYS A 43 6.337 -1.606 -24.512 1.00 10.00 N ATOM 662 CA LYS A 43 4.906 -1.796 -24.679 1.00 10.00 C ATOM 663 C LYS A 43 4.296 -1.927 -23.290 1.00 10.00 C ATOM 664 O LYS A 43 4.445 -2.949 -22.618 1.00 10.00 O ATOM 665 CB LYS A 43 4.619 -2.981 -25.609 1.00 10.00 C ATOM 666 CG LYS A 43 3.295 -2.789 -26.387 1.00 10.00 C ATOM 667 CD LYS A 43 1.986 -2.723 -25.593 1.00 10.00 C ATOM 668 CE LYS A 43 1.781 -3.903 -24.648 1.00 10.00 C ATOM 669 NZ LYS A 43 0.641 -3.715 -23.725 1.00 10.00 N ATOM 0 H LYS A 43 6.894 -2.431 -24.734 1.00 10.00 H new ATOM 0 HA LYS A 43 4.441 -0.943 -25.172 1.00 10.00 H new ATOM 0 HB2 LYS A 43 5.442 -3.098 -26.314 1.00 10.00 H new ATOM 0 HB3 LYS A 43 4.568 -3.899 -25.024 1.00 10.00 H new ATOM 0 HG2 LYS A 43 3.380 -1.868 -26.964 1.00 10.00 H new ATOM 0 HG3 LYS A 43 3.209 -3.607 -27.102 1.00 10.00 H new ATOM 0 HD2 LYS A 43 1.968 -1.799 -25.015 1.00 10.00 H new ATOM 0 HD3 LYS A 43 1.150 -2.679 -26.291 1.00 10.00 H new ATOM 0 HE2 LYS A 43 1.620 -4.807 -25.235 1.00 10.00 H new ATOM 0 HE3 LYS A 43 2.690 -4.058 -24.067 1.00 10.00 H new ATOM 0 HZ1 LYS A 43 0.856 -4.164 -22.812 1.00 10.00 H new ATOM 0 HZ2 LYS A 43 0.475 -2.699 -23.581 1.00 10.00 H new ATOM 0 HZ3 LYS A 43 -0.211 -4.151 -24.132 1.00 10.00 H new ATOM 683 N MET A 44 3.575 -0.885 -22.915 1.00 10.00 N ATOM 684 CA MET A 44 2.954 -0.726 -21.617 1.00 10.00 C ATOM 685 C MET A 44 1.427 -0.841 -21.736 1.00 10.00 C ATOM 686 O MET A 44 0.871 -1.098 -22.812 1.00 10.00 O ATOM 687 CB MET A 44 3.378 0.660 -21.065 1.00 10.00 C ATOM 688 CG MET A 44 4.797 0.654 -20.501 1.00 10.00 C ATOM 689 SD MET A 44 5.600 2.240 -20.163 1.00 10.00 S ATOM 690 CE MET A 44 5.553 2.228 -18.340 1.00 10.00 C ATOM 0 H MET A 44 3.400 -0.094 -23.535 1.00 10.00 H new ATOM 0 HA MET A 44 3.277 -1.511 -20.933 1.00 10.00 H new ATOM 0 HB2 MET A 44 3.310 1.401 -21.861 1.00 10.00 H new ATOM 0 HB3 MET A 44 2.681 0.966 -20.284 1.00 10.00 H new ATOM 0 HG2 MET A 44 4.781 0.086 -19.571 1.00 10.00 H new ATOM 0 HG3 MET A 44 5.429 0.105 -21.199 1.00 10.00 H new ATOM 0 HE1 MET A 44 5.419 3.246 -17.973 1.00 10.00 H new ATOM 0 HE2 MET A 44 4.723 1.608 -18.002 1.00 10.00 H new ATOM 0 HE3 MET A 44 6.489 1.823 -17.955 1.00 10.00 H new ATOM 700 N VAL A 45 0.768 -0.626 -20.607 1.00 10.00 N ATOM 701 CA VAL A 45 -0.636 -0.484 -20.333 1.00 10.00 C ATOM 702 C VAL A 45 -0.679 0.714 -19.359 1.00 10.00 C ATOM 703 O VAL A 45 0.362 1.237 -18.942 1.00 10.00 O ATOM 704 CB VAL A 45 -1.185 -1.780 -19.719 1.00 10.00 C ATOM 705 CG1 VAL A 45 -1.342 -2.924 -20.737 1.00 10.00 C ATOM 706 CG2 VAL A 45 -0.366 -2.285 -18.546 1.00 10.00 C ATOM 0 H VAL A 45 1.297 -0.536 -19.740 1.00 10.00 H new ATOM 0 HA VAL A 45 -1.255 -0.309 -21.213 1.00 10.00 H new ATOM 0 HB VAL A 45 -2.173 -1.492 -19.361 1.00 10.00 H new ATOM 0 HG11 VAL A 45 -1.734 -3.808 -20.234 1.00 10.00 H new ATOM 0 HG12 VAL A 45 -2.032 -2.619 -21.524 1.00 10.00 H new ATOM 0 HG13 VAL A 45 -0.372 -3.157 -21.175 1.00 10.00 H new ATOM 0 HG21 VAL A 45 -0.810 -3.203 -18.161 1.00 10.00 H new ATOM 0 HG22 VAL A 45 0.654 -2.485 -18.874 1.00 10.00 H new ATOM 0 HG23 VAL A 45 -0.353 -1.530 -17.760 1.00 10.00 H new ATOM 716 N LYS A 46 -1.860 1.166 -18.950 1.00 10.00 N ATOM 717 CA LYS A 46 -2.016 2.278 -18.015 1.00 10.00 C ATOM 718 C LYS A 46 -3.214 1.900 -17.192 1.00 10.00 C ATOM 719 O LYS A 46 -4.183 1.369 -17.727 1.00 10.00 O ATOM 720 CB LYS A 46 -2.204 3.596 -18.794 1.00 10.00 C ATOM 721 CG LYS A 46 -2.114 4.916 -17.981 1.00 10.00 C ATOM 722 CD LYS A 46 -3.377 5.381 -17.240 1.00 10.00 C ATOM 723 CE LYS A 46 -3.178 6.817 -16.768 1.00 10.00 C ATOM 724 NZ LYS A 46 -3.385 7.783 -17.857 1.00 10.00 N ATOM 0 H LYS A 46 -2.746 0.767 -19.261 1.00 10.00 H new ATOM 0 HA LYS A 46 -1.148 2.447 -17.378 1.00 10.00 H new ATOM 0 HB2 LYS A 46 -1.453 3.633 -19.583 1.00 10.00 H new ATOM 0 HB3 LYS A 46 -3.178 3.565 -19.282 1.00 10.00 H new ATOM 0 HG2 LYS A 46 -1.315 4.805 -17.247 1.00 10.00 H new ATOM 0 HG3 LYS A 46 -1.812 5.711 -18.663 1.00 10.00 H new ATOM 0 HD2 LYS A 46 -4.244 5.318 -17.898 1.00 10.00 H new ATOM 0 HD3 LYS A 46 -3.575 4.729 -16.389 1.00 10.00 H new ATOM 0 HE2 LYS A 46 -3.871 7.032 -15.955 1.00 10.00 H new ATOM 0 HE3 LYS A 46 -2.171 6.932 -16.367 1.00 10.00 H new ATOM 0 HZ1 LYS A 46 -3.308 8.750 -17.482 1.00 10.00 H new ATOM 0 HZ2 LYS A 46 -2.664 7.638 -18.592 1.00 10.00 H new ATOM 0 HZ3 LYS A 46 -4.330 7.645 -18.268 1.00 10.00 H new ATOM 738 N TRP A 47 -3.139 2.187 -15.903 1.00 10.00 N ATOM 739 CA TRP A 47 -4.194 1.918 -14.952 1.00 10.00 C ATOM 740 C TRP A 47 -4.314 3.226 -14.207 1.00 10.00 C ATOM 741 O TRP A 47 -3.297 3.847 -13.914 1.00 10.00 O ATOM 742 CB TRP A 47 -3.812 0.728 -14.072 1.00 10.00 C ATOM 743 CG TRP A 47 -3.321 -0.467 -14.859 1.00 10.00 C ATOM 744 CD1 TRP A 47 -2.025 -0.846 -14.961 1.00 10.00 C ATOM 745 CD2 TRP A 47 -4.048 -1.321 -15.803 1.00 10.00 C ATOM 746 NE1 TRP A 47 -1.915 -1.920 -15.816 1.00 10.00 N ATOM 747 CE2 TRP A 47 -3.110 -2.227 -16.400 1.00 10.00 C ATOM 748 CE3 TRP A 47 -5.373 -1.368 -16.308 1.00 10.00 C ATOM 749 CZ2 TRP A 47 -3.481 -3.128 -17.414 1.00 10.00 C ATOM 750 CZ3 TRP A 47 -5.731 -2.237 -17.352 1.00 10.00 C ATOM 751 CH2 TRP A 47 -4.802 -3.140 -17.882 1.00 10.00 C ATOM 0 H TRP A 47 -2.319 2.625 -15.482 1.00 10.00 H new ATOM 0 HA TRP A 47 -5.150 1.627 -15.388 1.00 10.00 H new ATOM 0 HB2 TRP A 47 -3.035 1.037 -13.372 1.00 10.00 H new ATOM 0 HB3 TRP A 47 -4.677 0.432 -13.478 1.00 10.00 H new ATOM 0 HD1 TRP A 47 -1.199 -0.375 -14.448 1.00 10.00 H new ATOM 0 HE1 TRP A 47 -1.046 -2.425 -15.992 1.00 10.00 H new ATOM 0 HE3 TRP A 47 -6.124 -0.721 -15.880 1.00 10.00 H new ATOM 0 HZ2 TRP A 47 -2.752 -3.807 -17.830 1.00 10.00 H new ATOM 0 HZ3 TRP A 47 -6.734 -2.208 -17.750 1.00 10.00 H new ATOM 0 HH2 TRP A 47 -5.101 -3.841 -18.647 1.00 10.00 H new ATOM 762 N GLY A 48 -5.532 3.684 -13.978 1.00 10.00 N ATOM 763 CA GLY A 48 -5.722 5.004 -13.433 1.00 10.00 C ATOM 764 C GLY A 48 -6.982 5.045 -12.617 1.00 10.00 C ATOM 765 O GLY A 48 -7.928 4.325 -12.915 1.00 10.00 O ATOM 0 H GLY A 48 -6.391 3.164 -14.160 1.00 10.00 H new ATOM 0 HA2 GLY A 48 -4.868 5.277 -12.813 1.00 10.00 H new ATOM 0 HA3 GLY A 48 -5.777 5.735 -14.240 1.00 10.00 H new ATOM 769 N LEU A 49 -6.916 5.867 -11.576 1.00 10.00 N ATOM 770 CA LEU A 49 -7.974 5.985 -10.601 1.00 10.00 C ATOM 771 C LEU A 49 -8.156 7.396 -10.042 1.00 10.00 C ATOM 772 O LEU A 49 -9.236 7.667 -9.522 1.00 10.00 O ATOM 773 CB LEU A 49 -7.718 4.972 -9.444 1.00 10.00 C ATOM 774 CG LEU A 49 -8.813 3.906 -9.256 1.00 10.00 C ATOM 775 CD1 LEU A 49 -10.120 4.528 -8.752 1.00 10.00 C ATOM 776 CD2 LEU A 49 -9.077 3.001 -10.470 1.00 10.00 C ATOM 0 H LEU A 49 -6.116 6.472 -11.391 1.00 10.00 H new ATOM 0 HA LEU A 49 -8.905 5.756 -11.119 1.00 10.00 H new ATOM 0 HB2 LEU A 49 -6.769 4.468 -9.627 1.00 10.00 H new ATOM 0 HB3 LEU A 49 -7.610 5.528 -8.513 1.00 10.00 H new ATOM 0 HG LEU A 49 -8.404 3.241 -8.495 1.00 10.00 H new ATOM 0 HD11 LEU A 49 -10.871 3.748 -8.630 1.00 10.00 H new ATOM 0 HD12 LEU A 49 -9.945 5.016 -7.793 1.00 10.00 H new ATOM 0 HD13 LEU A 49 -10.475 5.264 -9.474 1.00 10.00 H new ATOM 0 HD21 LEU A 49 -9.865 2.288 -10.228 1.00 10.00 H new ATOM 0 HD22 LEU A 49 -9.387 3.611 -11.318 1.00 10.00 H new ATOM 0 HD23 LEU A 49 -8.166 2.461 -10.726 1.00 10.00 H new ATOM 788 N GLY A 50 -7.170 8.290 -10.146 1.00 10.00 N ATOM 789 CA GLY A 50 -7.300 9.646 -9.596 1.00 10.00 C ATOM 790 C GLY A 50 -6.680 10.755 -10.449 1.00 10.00 C ATOM 791 O GLY A 50 -7.260 11.831 -10.507 1.00 10.00 O ATOM 0 H GLY A 50 -6.277 8.104 -10.603 1.00 10.00 H new ATOM 0 HA2 GLY A 50 -8.359 9.865 -9.457 1.00 10.00 H new ATOM 0 HA3 GLY A 50 -6.838 9.667 -8.609 1.00 10.00 H new ATOM 795 N LEU A 51 -5.532 10.516 -11.084 1.00 10.00 N ATOM 796 CA LEU A 51 -4.819 11.522 -11.849 1.00 10.00 C ATOM 797 C LEU A 51 -4.396 10.886 -13.183 1.00 10.00 C ATOM 798 O LEU A 51 -3.196 10.756 -13.442 1.00 10.00 O ATOM 799 CB LEU A 51 -3.607 12.031 -11.020 1.00 10.00 C ATOM 800 CG LEU A 51 -3.963 12.775 -9.713 1.00 10.00 C ATOM 801 CD1 LEU A 51 -2.715 12.938 -8.836 1.00 10.00 C ATOM 802 CD2 LEU A 51 -4.567 14.165 -9.982 1.00 10.00 C ATOM 0 H LEU A 51 -5.071 9.606 -11.077 1.00 10.00 H new ATOM 0 HA LEU A 51 -5.445 12.388 -12.063 1.00 10.00 H new ATOM 0 HB2 LEU A 51 -2.974 11.179 -10.772 1.00 10.00 H new ATOM 0 HB3 LEU A 51 -3.014 12.697 -11.647 1.00 10.00 H new ATOM 0 HG LEU A 51 -4.710 12.170 -9.199 1.00 10.00 H new ATOM 0 HD11 LEU A 51 -2.981 13.464 -7.919 1.00 10.00 H new ATOM 0 HD12 LEU A 51 -2.314 11.955 -8.588 1.00 10.00 H new ATOM 0 HD13 LEU A 51 -1.962 13.511 -9.377 1.00 10.00 H new ATOM 0 HD21 LEU A 51 -4.801 14.650 -9.034 1.00 10.00 H new ATOM 0 HD22 LEU A 51 -3.850 14.773 -10.533 1.00 10.00 H new ATOM 0 HD23 LEU A 51 -5.479 14.058 -10.570 1.00 10.00 H new ATOM 814 N ASP A 52 -5.384 10.453 -13.976 1.00 10.00 N ATOM 815 CA ASP A 52 -5.180 9.794 -15.269 1.00 10.00 C ATOM 816 C ASP A 52 -4.456 10.690 -16.262 1.00 10.00 C ATOM 817 O ASP A 52 -3.403 10.243 -16.784 1.00 10.00 O ATOM 818 CB ASP A 52 -6.511 9.243 -15.848 1.00 10.00 C ATOM 819 CG ASP A 52 -6.239 8.108 -16.857 1.00 10.00 C ATOM 820 OD1 ASP A 52 -6.124 6.939 -16.414 1.00 10.00 O ATOM 821 OD2 ASP A 52 -5.990 8.369 -18.055 1.00 10.00 O ATOM 822 OXT ASP A 52 -4.935 11.826 -16.476 1.00 10.00 O ATOM 0 H ASP A 52 -6.369 10.554 -13.730 1.00 10.00 H new ATOM 0 HA ASP A 52 -4.529 8.938 -15.089 1.00 10.00 H new ATOM 0 HB2 ASP A 52 -7.140 8.873 -15.038 1.00 10.00 H new ATOM 0 HB3 ASP A 52 -7.061 10.047 -16.337 1.00 10.00 H new TER 827 ASP A 52 HETATM 828 ZN ZN A 53 10.021 -1.496 -19.274 1.00 10.00 ZN HETATM 829 ZN ZN A 54 8.006 8.154 -10.857 1.00 10.00 ZN