USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 274 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 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 13 HIS :FLIP no HE2:sc= -3.34 F(o=-8.2!,f=-5.3) USER MOD Set 1.2: A 29 MET CE :methyl -167:sc= -1.97 (180deg=-1.23) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 53:sc= 0.539 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 141:sc= -0.388 (180deg=-1.81!) USER MOD Single : A 21 ASN : amide:sc= -4.05! C(o=-4!,f=-10!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.060 -28.481 -6.235 1.00 0.00 N ATOM 2 CA GLY A 1 -7.301 -28.380 -6.979 1.00 0.00 C ATOM 3 C GLY A 1 -7.712 -26.943 -7.230 1.00 0.00 C ATOM 4 O GLY A 1 -8.038 -26.571 -8.357 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.823 -29.483 -6.090 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.297 -28.019 -6.769 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.169 -28.014 -5.312 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.192 -28.895 -7.933 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.092 -28.890 -6.430 1.00 0.00 H new ATOM 8 N SER A 2 -7.698 -26.133 -6.176 1.00 0.00 N ATOM 9 CA SER A 2 -8.077 -24.729 -6.286 1.00 0.00 C ATOM 10 C SER A 2 -6.854 -23.825 -6.168 1.00 0.00 C ATOM 11 O SER A 2 -6.322 -23.620 -5.077 1.00 0.00 O ATOM 12 CB SER A 2 -9.097 -24.368 -5.204 1.00 0.00 C ATOM 13 OG SER A 2 -10.371 -24.913 -5.502 1.00 0.00 O ATOM 0 H SER A 2 -7.428 -26.425 -5.237 1.00 0.00 H new ATOM 0 HA SER A 2 -8.528 -24.576 -7.267 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.755 -24.741 -4.239 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.173 -23.284 -5.118 1.00 0.00 H new ATOM 0 HG SER A 2 -11.004 -24.670 -4.795 1.00 0.00 H new ATOM 19 N SER A 3 -6.412 -23.287 -7.301 1.00 0.00 N ATOM 20 CA SER A 3 -5.249 -22.408 -7.328 1.00 0.00 C ATOM 21 C SER A 3 -5.660 -20.973 -7.642 1.00 0.00 C ATOM 22 O SER A 3 -5.546 -20.517 -8.779 1.00 0.00 O ATOM 23 CB SER A 3 -4.236 -22.899 -8.364 1.00 0.00 C ATOM 24 OG SER A 3 -4.828 -23.002 -9.647 1.00 0.00 O ATOM 0 H SER A 3 -6.842 -23.445 -8.212 1.00 0.00 H new ATOM 0 HA SER A 3 -4.787 -22.427 -6.341 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.390 -22.212 -8.404 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.844 -23.870 -8.062 1.00 0.00 H new ATOM 0 HG SER A 3 -5.260 -22.153 -9.877 1.00 0.00 H new ATOM 30 N GLY A 4 -6.140 -20.265 -6.623 1.00 0.00 N ATOM 31 CA GLY A 4 -6.561 -18.889 -6.810 1.00 0.00 C ATOM 32 C GLY A 4 -6.636 -18.123 -5.504 1.00 0.00 C ATOM 33 O GLY A 4 -7.477 -18.414 -4.653 1.00 0.00 O ATOM 0 H GLY A 4 -6.244 -20.620 -5.672 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.865 -18.387 -7.482 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.538 -18.874 -7.293 1.00 0.00 H new ATOM 37 N SER A 5 -5.753 -17.143 -5.343 1.00 0.00 N ATOM 38 CA SER A 5 -5.718 -16.336 -4.129 1.00 0.00 C ATOM 39 C SER A 5 -6.937 -15.422 -4.049 1.00 0.00 C ATOM 40 O SER A 5 -6.864 -14.241 -4.387 1.00 0.00 O ATOM 41 CB SER A 5 -4.437 -15.502 -4.081 1.00 0.00 C ATOM 42 OG SER A 5 -4.103 -15.155 -2.749 1.00 0.00 O ATOM 0 H SER A 5 -5.052 -16.888 -6.039 1.00 0.00 H new ATOM 0 HA SER A 5 -5.735 -17.011 -3.274 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.617 -16.063 -4.530 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.567 -14.597 -4.674 1.00 0.00 H new ATOM 0 HG SER A 5 -3.280 -14.624 -2.746 1.00 0.00 H new ATOM 48 N SER A 6 -8.057 -15.978 -3.598 1.00 0.00 N ATOM 49 CA SER A 6 -9.294 -15.215 -3.477 1.00 0.00 C ATOM 50 C SER A 6 -9.304 -14.398 -2.189 1.00 0.00 C ATOM 51 O SER A 6 -9.815 -14.843 -1.162 1.00 0.00 O ATOM 52 CB SER A 6 -10.502 -16.154 -3.508 1.00 0.00 C ATOM 53 OG SER A 6 -11.677 -15.460 -3.891 1.00 0.00 O ATOM 0 H SER A 6 -8.133 -16.954 -3.310 1.00 0.00 H new ATOM 0 HA SER A 6 -9.354 -14.529 -4.322 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.314 -16.970 -4.205 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.644 -16.601 -2.524 1.00 0.00 H new ATOM 0 HG SER A 6 -12.434 -16.082 -3.905 1.00 0.00 H new ATOM 59 N GLY A 7 -8.735 -13.198 -2.252 1.00 0.00 N ATOM 60 CA GLY A 7 -8.688 -12.337 -1.085 1.00 0.00 C ATOM 61 C GLY A 7 -7.861 -11.088 -1.318 1.00 0.00 C ATOM 62 O GLY A 7 -8.398 -9.982 -1.384 1.00 0.00 O ATOM 0 H GLY A 7 -8.306 -12.807 -3.091 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.702 -12.051 -0.808 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.272 -12.892 -0.244 1.00 0.00 H new ATOM 66 N LEU A 8 -6.550 -11.264 -1.443 1.00 0.00 N ATOM 67 CA LEU A 8 -5.646 -10.142 -1.669 1.00 0.00 C ATOM 68 C LEU A 8 -5.659 -9.718 -3.134 1.00 0.00 C ATOM 69 O LEU A 8 -5.153 -10.430 -4.002 1.00 0.00 O ATOM 70 CB LEU A 8 -4.223 -10.514 -1.247 1.00 0.00 C ATOM 71 CG LEU A 8 -4.047 -10.953 0.207 1.00 0.00 C ATOM 72 CD1 LEU A 8 -2.748 -11.725 0.378 1.00 0.00 C ATOM 73 CD2 LEU A 8 -4.081 -9.748 1.135 1.00 0.00 C ATOM 0 H LEU A 8 -6.090 -12.173 -1.392 1.00 0.00 H new ATOM 0 HA LEU A 8 -5.990 -9.303 -1.064 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.872 -11.319 -1.893 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.576 -9.656 -1.427 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.874 -11.612 0.471 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.640 -12.029 1.419 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.764 -12.610 -0.259 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.908 -11.090 0.096 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.954 -10.079 2.166 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.275 -9.063 0.872 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.038 -9.237 1.033 1.00 0.00 H new ATOM 85 N LEU A 9 -6.239 -8.553 -3.402 1.00 0.00 N ATOM 86 CA LEU A 9 -6.317 -8.032 -4.762 1.00 0.00 C ATOM 87 C LEU A 9 -5.145 -7.101 -5.057 1.00 0.00 C ATOM 88 O LEU A 9 -4.614 -7.087 -6.167 1.00 0.00 O ATOM 89 CB LEU A 9 -7.638 -7.290 -4.971 1.00 0.00 C ATOM 90 CG LEU A 9 -8.898 -8.156 -5.000 1.00 0.00 C ATOM 91 CD1 LEU A 9 -9.374 -8.454 -3.587 1.00 0.00 C ATOM 92 CD2 LEU A 9 -9.996 -7.474 -5.803 1.00 0.00 C ATOM 0 H LEU A 9 -6.662 -7.951 -2.695 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.269 -8.876 -5.451 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.747 -6.552 -4.176 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.578 -6.740 -5.910 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.655 -9.101 -5.486 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.271 -9.071 -3.628 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.592 -8.986 -3.044 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.600 -7.519 -3.074 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.885 -8.105 -5.813 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.237 -6.514 -5.347 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.653 -7.314 -6.825 1.00 0.00 H new ATOM 104 N TYR A 10 -4.746 -6.327 -4.054 1.00 0.00 N ATOM 105 CA TYR A 10 -3.637 -5.392 -4.205 1.00 0.00 C ATOM 106 C TYR A 10 -2.324 -6.027 -3.757 1.00 0.00 C ATOM 107 O TYR A 10 -2.284 -6.765 -2.772 1.00 0.00 O ATOM 108 CB TYR A 10 -3.902 -4.119 -3.400 1.00 0.00 C ATOM 109 CG TYR A 10 -5.259 -3.508 -3.663 1.00 0.00 C ATOM 110 CD1 TYR A 10 -6.378 -3.919 -2.949 1.00 0.00 C ATOM 111 CD2 TYR A 10 -5.424 -2.520 -4.626 1.00 0.00 C ATOM 112 CE1 TYR A 10 -7.621 -3.364 -3.187 1.00 0.00 C ATOM 113 CE2 TYR A 10 -6.662 -1.958 -4.869 1.00 0.00 C ATOM 114 CZ TYR A 10 -7.758 -2.384 -4.147 1.00 0.00 C ATOM 115 OH TYR A 10 -8.993 -1.828 -4.387 1.00 0.00 O ATOM 0 H TYR A 10 -5.174 -6.328 -3.128 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.553 -5.135 -5.261 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.815 -4.346 -2.338 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.131 -3.385 -3.633 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.275 -4.685 -2.195 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.569 -2.186 -5.195 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.481 -3.696 -2.624 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.772 -1.189 -5.620 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.916 -1.152 -5.093 1.00 0.00 H new ATOM 125 N ASP A 11 -1.253 -5.734 -4.486 1.00 0.00 N ATOM 126 CA ASP A 11 0.062 -6.274 -4.163 1.00 0.00 C ATOM 127 C ASP A 11 1.139 -5.203 -4.307 1.00 0.00 C ATOM 128 O ASP A 11 1.027 -4.302 -5.138 1.00 0.00 O ATOM 129 CB ASP A 11 0.385 -7.464 -5.069 1.00 0.00 C ATOM 130 CG ASP A 11 0.526 -7.062 -6.524 1.00 0.00 C ATOM 131 OD1 ASP A 11 -0.512 -6.910 -7.201 1.00 0.00 O ATOM 132 OD2 ASP A 11 1.675 -6.900 -6.986 1.00 0.00 O ATOM 0 H ASP A 11 -1.270 -5.126 -5.304 1.00 0.00 H new ATOM 0 HA ASP A 11 0.045 -6.610 -3.126 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.310 -7.932 -4.733 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.403 -8.212 -4.976 1.00 0.00 H new ATOM 137 N CYS A 12 2.183 -5.308 -3.490 1.00 0.00 N ATOM 138 CA CYS A 12 3.280 -4.348 -3.524 1.00 0.00 C ATOM 139 C CYS A 12 4.386 -4.819 -4.464 1.00 0.00 C ATOM 140 O CYS A 12 4.557 -6.018 -4.687 1.00 0.00 O ATOM 141 CB CYS A 12 3.845 -4.138 -2.118 1.00 0.00 C ATOM 142 SG CYS A 12 5.263 -2.997 -2.049 1.00 0.00 S ATOM 0 H CYS A 12 2.292 -6.048 -2.797 1.00 0.00 H new ATOM 0 HA CYS A 12 2.890 -3.401 -3.897 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.053 -3.756 -1.473 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.149 -5.103 -1.712 1.00 0.00 H new ATOM 147 N HIS A 13 5.135 -3.867 -5.012 1.00 0.00 N ATOM 148 CA HIS A 13 6.226 -4.185 -5.927 1.00 0.00 C ATOM 149 C HIS A 13 7.566 -3.740 -5.349 1.00 0.00 C ATOM 150 O HIS A 13 8.454 -3.305 -6.082 1.00 0.00 O ATOM 151 CB HIS A 13 5.993 -3.515 -7.282 1.00 0.00 C ATOM 152 CG HIS A 13 5.909 -2.022 -7.205 1.00 0.00 C ATOM 153 ND1 HIS A 13 6.866 -1.091 -6.983 1.00 0.00 N flip ATOM 154 CD2 HIS A 13 4.729 -1.326 -7.365 1.00 0.00 C flip ATOM 155 CE1 HIS A 13 6.254 0.138 -7.013 1.00 0.00 C flip ATOM 156 NE2 HIS A 13 4.965 -0.031 -7.246 1.00 0.00 N flip ATOM 0 H HIS A 13 5.007 -2.870 -4.839 1.00 0.00 H new ATOM 0 HA HIS A 13 6.251 -5.266 -6.064 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.802 -3.791 -7.958 1.00 0.00 H new ATOM 0 HB3 HIS A 13 5.070 -3.901 -7.715 1.00 0.00 H new ATOM 0 HD1 HIS A 13 7.858 -1.269 -6.823 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.763 -1.770 -7.557 1.00 0.00 H new ATOM 0 HE1 HIS A 13 6.747 1.088 -6.869 1.00 0.00 H new ATOM 164 N ILE A 14 7.703 -3.851 -4.032 1.00 0.00 N ATOM 165 CA ILE A 14 8.935 -3.461 -3.358 1.00 0.00 C ATOM 166 C ILE A 14 9.358 -4.510 -2.336 1.00 0.00 C ATOM 167 O ILE A 14 10.503 -4.965 -2.334 1.00 0.00 O ATOM 168 CB ILE A 14 8.782 -2.102 -2.648 1.00 0.00 C ATOM 169 CG1 ILE A 14 8.463 -1.005 -3.665 1.00 0.00 C ATOM 170 CG2 ILE A 14 10.048 -1.764 -1.875 1.00 0.00 C ATOM 171 CD1 ILE A 14 6.981 -0.791 -3.879 1.00 0.00 C ATOM 0 H ILE A 14 6.977 -4.208 -3.411 1.00 0.00 H new ATOM 0 HA ILE A 14 9.702 -3.376 -4.127 1.00 0.00 H new ATOM 0 HB ILE A 14 7.955 -2.168 -1.941 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.912 -0.070 -3.331 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.926 -1.259 -4.618 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.925 -0.801 -1.379 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.236 -2.536 -1.129 1.00 0.00 H new ATOM 0 HG23 ILE A 14 10.892 -1.712 -2.563 1.00 0.00 H new ATOM 0 HD11 ILE A 14 6.830 0.001 -4.612 1.00 0.00 H new ATOM 0 HD12 ILE A 14 6.529 -1.714 -4.243 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.515 -0.506 -2.936 1.00 0.00 H new ATOM 183 N CYS A 15 8.427 -4.893 -1.468 1.00 0.00 N ATOM 184 CA CYS A 15 8.702 -5.891 -0.441 1.00 0.00 C ATOM 185 C CYS A 15 7.957 -7.191 -0.732 1.00 0.00 C ATOM 186 O CYS A 15 8.016 -8.139 0.049 1.00 0.00 O ATOM 187 CB CYS A 15 8.302 -5.358 0.936 1.00 0.00 C ATOM 188 SG CYS A 15 6.544 -4.902 1.075 1.00 0.00 S ATOM 0 H CYS A 15 7.475 -4.527 -1.456 1.00 0.00 H new ATOM 0 HA CYS A 15 9.772 -6.098 -0.447 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.531 -6.114 1.687 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.912 -4.485 1.167 1.00 0.00 H new ATOM 193 N GLU A 16 7.257 -7.225 -1.862 1.00 0.00 N ATOM 194 CA GLU A 16 6.501 -8.408 -2.256 1.00 0.00 C ATOM 195 C GLU A 16 5.371 -8.684 -1.268 1.00 0.00 C ATOM 196 O GLU A 16 5.125 -9.831 -0.895 1.00 0.00 O ATOM 197 CB GLU A 16 7.424 -9.625 -2.345 1.00 0.00 C ATOM 198 CG GLU A 16 8.016 -9.840 -3.727 1.00 0.00 C ATOM 199 CD GLU A 16 6.965 -9.829 -4.820 1.00 0.00 C ATOM 200 OE1 GLU A 16 6.323 -10.879 -5.035 1.00 0.00 O ATOM 201 OE2 GLU A 16 6.785 -8.773 -5.461 1.00 0.00 O ATOM 0 H GLU A 16 7.198 -6.448 -2.520 1.00 0.00 H new ATOM 0 HA GLU A 16 6.066 -8.220 -3.237 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.235 -9.509 -1.626 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.866 -10.515 -2.055 1.00 0.00 H new ATOM 0 HG2 GLU A 16 8.752 -9.062 -3.928 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.546 -10.792 -3.747 1.00 0.00 H new ATOM 208 N ARG A 17 4.687 -7.625 -0.849 1.00 0.00 N ATOM 209 CA ARG A 17 3.584 -7.752 0.096 1.00 0.00 C ATOM 210 C ARG A 17 2.242 -7.747 -0.630 1.00 0.00 C ATOM 211 O ARG A 17 2.179 -7.529 -1.840 1.00 0.00 O ATOM 212 CB ARG A 17 3.627 -6.615 1.119 1.00 0.00 C ATOM 213 CG ARG A 17 4.427 -6.949 2.367 1.00 0.00 C ATOM 214 CD ARG A 17 4.267 -5.878 3.435 1.00 0.00 C ATOM 215 NE ARG A 17 5.086 -6.152 4.612 1.00 0.00 N ATOM 216 CZ ARG A 17 4.769 -7.052 5.536 1.00 0.00 C ATOM 217 NH1 ARG A 17 3.655 -7.763 5.418 1.00 0.00 N ATOM 218 NH2 ARG A 17 5.566 -7.244 6.579 1.00 0.00 N ATOM 0 H ARG A 17 4.877 -6.669 -1.149 1.00 0.00 H new ATOM 0 HA ARG A 17 3.692 -8.704 0.616 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.056 -5.730 0.649 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.608 -6.359 1.409 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.101 -7.911 2.763 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.481 -7.052 2.108 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.542 -4.908 3.020 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.220 -5.813 3.729 1.00 0.00 H new ATOM 0 HE ARG A 17 5.950 -5.623 4.731 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.040 -7.619 4.617 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.413 -8.454 6.129 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.424 -6.700 6.672 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.321 -7.936 7.288 1.00 0.00 H new ATOM 232 N LYS A 18 1.170 -7.988 0.117 1.00 0.00 N ATOM 233 CA LYS A 18 -0.171 -8.011 -0.454 1.00 0.00 C ATOM 234 C LYS A 18 -1.200 -7.509 0.554 1.00 0.00 C ATOM 235 O LYS A 18 -1.131 -7.833 1.740 1.00 0.00 O ATOM 236 CB LYS A 18 -0.532 -9.428 -0.904 1.00 0.00 C ATOM 237 CG LYS A 18 -0.059 -9.760 -2.309 1.00 0.00 C ATOM 238 CD LYS A 18 -0.988 -10.749 -2.992 1.00 0.00 C ATOM 239 CE LYS A 18 -0.444 -11.182 -4.345 1.00 0.00 C ATOM 240 NZ LYS A 18 -1.228 -12.308 -4.923 1.00 0.00 N ATOM 0 H LYS A 18 1.204 -8.170 1.120 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.182 -7.348 -1.319 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.098 -10.143 -0.205 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.614 -9.551 -0.856 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.002 -8.846 -2.900 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.948 -10.175 -2.266 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.121 -11.624 -2.355 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.971 -10.296 -3.122 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.463 -10.336 -5.032 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.598 -11.482 -4.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.826 -12.574 -5.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.189 -13.124 -4.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.217 -12.013 -5.049 1.00 0.00 H new ATOM 254 N PHE A 19 -2.154 -6.717 0.075 1.00 0.00 N ATOM 255 CA PHE A 19 -3.197 -6.171 0.935 1.00 0.00 C ATOM 256 C PHE A 19 -4.582 -6.535 0.408 1.00 0.00 C ATOM 257 O PHE A 19 -4.713 -7.257 -0.581 1.00 0.00 O ATOM 258 CB PHE A 19 -3.061 -4.650 1.035 1.00 0.00 C ATOM 259 CG PHE A 19 -1.719 -4.201 1.539 1.00 0.00 C ATOM 260 CD1 PHE A 19 -0.621 -4.173 0.695 1.00 0.00 C ATOM 261 CD2 PHE A 19 -1.556 -3.806 2.857 1.00 0.00 C ATOM 262 CE1 PHE A 19 0.615 -3.760 1.156 1.00 0.00 C ATOM 263 CE2 PHE A 19 -0.323 -3.392 3.325 1.00 0.00 C ATOM 264 CZ PHE A 19 0.764 -3.368 2.472 1.00 0.00 C ATOM 0 H PHE A 19 -2.226 -6.439 -0.904 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.079 -6.606 1.928 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.237 -4.212 0.052 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.836 -4.266 1.698 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.732 -4.477 -0.335 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.403 -3.822 3.527 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.463 -3.744 0.488 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.209 -3.088 4.355 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.728 -3.043 2.834 1.00 0.00 H new ATOM 274 N LYS A 20 -5.614 -6.029 1.075 1.00 0.00 N ATOM 275 CA LYS A 20 -6.990 -6.299 0.675 1.00 0.00 C ATOM 276 C LYS A 20 -7.609 -5.080 -0.001 1.00 0.00 C ATOM 277 O LYS A 20 -8.277 -5.200 -1.027 1.00 0.00 O ATOM 278 CB LYS A 20 -7.827 -6.701 1.892 1.00 0.00 C ATOM 279 CG LYS A 20 -7.640 -8.150 2.307 1.00 0.00 C ATOM 280 CD LYS A 20 -8.459 -9.089 1.438 1.00 0.00 C ATOM 281 CE LYS A 20 -9.900 -9.177 1.916 1.00 0.00 C ATOM 282 NZ LYS A 20 -10.764 -8.152 1.268 1.00 0.00 N ATOM 0 H LYS A 20 -5.523 -5.430 1.895 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.980 -7.122 -0.039 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.567 -6.055 2.731 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.880 -6.528 1.671 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.585 -8.416 2.238 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.932 -8.271 3.350 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.438 -8.742 0.405 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.010 -10.082 1.450 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.293 -10.171 1.702 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.932 -9.047 2.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.693 -8.567 1.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.887 -7.344 1.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.317 -7.828 0.387 1.00 0.00 H new ATOM 296 N ASN A 21 -7.381 -3.907 0.581 1.00 0.00 N ATOM 297 CA ASN A 21 -7.916 -2.665 0.034 1.00 0.00 C ATOM 298 C ASN A 21 -6.794 -1.774 -0.491 1.00 0.00 C ATOM 299 O ASN A 21 -5.694 -1.757 0.060 1.00 0.00 O ATOM 300 CB ASN A 21 -8.720 -1.918 1.100 1.00 0.00 C ATOM 301 CG ASN A 21 -7.955 -1.766 2.400 1.00 0.00 C ATOM 302 OD1 ASN A 21 -7.562 -0.661 2.776 1.00 0.00 O ATOM 303 ND2 ASN A 21 -7.739 -2.878 3.093 1.00 0.00 N ATOM 0 H ASN A 21 -6.830 -3.790 1.431 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.575 -2.917 -0.797 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.990 -0.932 0.723 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.651 -2.452 1.290 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.229 -2.838 3.975 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.083 -3.772 2.743 1.00 0.00 H new ATOM 310 N GLU A 22 -7.083 -1.035 -1.558 1.00 0.00 N ATOM 311 CA GLU A 22 -6.098 -0.142 -2.156 1.00 0.00 C ATOM 312 C GLU A 22 -5.509 0.799 -1.108 1.00 0.00 C ATOM 313 O GLU A 22 -4.377 1.266 -1.242 1.00 0.00 O ATOM 314 CB GLU A 22 -6.733 0.670 -3.287 1.00 0.00 C ATOM 315 CG GLU A 22 -5.720 1.289 -4.235 1.00 0.00 C ATOM 316 CD GLU A 22 -4.714 0.280 -4.754 1.00 0.00 C ATOM 317 OE1 GLU A 22 -3.791 -0.082 -3.996 1.00 0.00 O ATOM 318 OE2 GLU A 22 -4.852 -0.148 -5.920 1.00 0.00 O ATOM 0 H GLU A 22 -7.990 -1.037 -2.025 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.293 -0.753 -2.565 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.402 0.024 -3.855 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.345 1.462 -2.855 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.245 1.740 -5.077 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.191 2.092 -3.722 1.00 0.00 H new ATOM 325 N LEU A 23 -6.286 1.074 -0.066 1.00 0.00 N ATOM 326 CA LEU A 23 -5.843 1.960 1.005 1.00 0.00 C ATOM 327 C LEU A 23 -4.718 1.319 1.812 1.00 0.00 C ATOM 328 O LEU A 23 -3.622 1.870 1.914 1.00 0.00 O ATOM 329 CB LEU A 23 -7.015 2.303 1.927 1.00 0.00 C ATOM 330 CG LEU A 23 -6.646 2.845 3.308 1.00 0.00 C ATOM 331 CD1 LEU A 23 -6.235 4.307 3.216 1.00 0.00 C ATOM 332 CD2 LEU A 23 -7.808 2.676 4.275 1.00 0.00 C ATOM 0 H LEU A 23 -7.225 0.697 0.060 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.464 2.876 0.552 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.642 3.040 1.425 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.621 1.407 2.060 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.798 2.274 3.686 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.976 4.675 4.209 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.372 4.402 2.557 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.062 4.893 2.816 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.527 3.067 5.253 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.675 3.221 3.901 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -8.056 1.618 4.365 1.00 0.00 H new ATOM 344 N ASP A 24 -4.996 0.151 2.381 1.00 0.00 N ATOM 345 CA ASP A 24 -4.007 -0.567 3.176 1.00 0.00 C ATOM 346 C ASP A 24 -2.680 -0.668 2.430 1.00 0.00 C ATOM 347 O ASP A 24 -1.610 -0.541 3.026 1.00 0.00 O ATOM 348 CB ASP A 24 -4.519 -1.966 3.523 1.00 0.00 C ATOM 349 CG ASP A 24 -3.910 -2.503 4.804 1.00 0.00 C ATOM 350 OD1 ASP A 24 -2.820 -2.029 5.187 1.00 0.00 O ATOM 351 OD2 ASP A 24 -4.523 -3.399 5.422 1.00 0.00 O ATOM 0 H ASP A 24 -5.898 -0.319 2.306 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.843 -0.009 4.098 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.604 -1.938 3.623 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.292 -2.647 2.703 1.00 0.00 H new ATOM 356 N ARG A 25 -2.758 -0.898 1.123 1.00 0.00 N ATOM 357 CA ARG A 25 -1.563 -1.019 0.297 1.00 0.00 C ATOM 358 C ARG A 25 -0.967 0.354 -0.001 1.00 0.00 C ATOM 359 O ARG A 25 0.241 0.558 0.124 1.00 0.00 O ATOM 360 CB ARG A 25 -1.893 -1.737 -1.013 1.00 0.00 C ATOM 361 CG ARG A 25 -0.676 -2.318 -1.713 1.00 0.00 C ATOM 362 CD ARG A 25 -0.018 -1.296 -2.626 1.00 0.00 C ATOM 363 NE ARG A 25 -0.912 -0.862 -3.696 1.00 0.00 N ATOM 364 CZ ARG A 25 -0.488 -0.371 -4.855 1.00 0.00 C ATOM 365 NH1 ARG A 25 0.811 -0.253 -5.093 1.00 0.00 N ATOM 366 NH2 ARG A 25 -1.364 0.003 -5.778 1.00 0.00 N ATOM 0 H ARG A 25 -3.636 -1.004 0.614 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.828 -1.604 0.850 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.602 -2.540 -0.809 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.389 -1.037 -1.686 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.044 -2.660 -0.970 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.972 -3.191 -2.295 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.291 -0.431 -2.039 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.885 -1.726 -3.060 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.918 -0.940 -3.545 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.487 -0.540 -4.385 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.134 0.124 -5.984 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.364 -0.086 -5.598 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.038 0.380 -6.668 1.00 0.00 H new ATOM 380 N ASP A 26 -1.821 1.292 -0.394 1.00 0.00 N ATOM 381 CA ASP A 26 -1.380 2.646 -0.708 1.00 0.00 C ATOM 382 C ASP A 26 -0.556 3.228 0.436 1.00 0.00 C ATOM 383 O ASP A 26 0.616 3.562 0.263 1.00 0.00 O ATOM 384 CB ASP A 26 -2.584 3.544 -0.996 1.00 0.00 C ATOM 385 CG ASP A 26 -3.091 3.395 -2.417 1.00 0.00 C ATOM 386 OD1 ASP A 26 -2.330 2.890 -3.269 1.00 0.00 O ATOM 387 OD2 ASP A 26 -4.250 3.781 -2.676 1.00 0.00 O ATOM 0 H ASP A 26 -2.824 1.140 -0.503 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.751 2.600 -1.597 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.387 3.304 -0.300 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.309 4.584 -0.819 1.00 0.00 H new ATOM 392 N ARG A 27 -1.179 3.349 1.604 1.00 0.00 N ATOM 393 CA ARG A 27 -0.504 3.894 2.776 1.00 0.00 C ATOM 394 C ARG A 27 0.833 3.196 3.007 1.00 0.00 C ATOM 395 O ARG A 27 1.815 3.827 3.399 1.00 0.00 O ATOM 396 CB ARG A 27 -1.390 3.745 4.015 1.00 0.00 C ATOM 397 CG ARG A 27 -1.653 2.300 4.406 1.00 0.00 C ATOM 398 CD ARG A 27 -2.196 2.197 5.823 1.00 0.00 C ATOM 399 NE ARG A 27 -2.289 0.811 6.273 1.00 0.00 N ATOM 400 CZ ARG A 27 -3.040 0.419 7.296 1.00 0.00 C ATOM 401 NH1 ARG A 27 -3.760 1.305 7.972 1.00 0.00 N ATOM 402 NH2 ARG A 27 -3.073 -0.860 7.646 1.00 0.00 N ATOM 0 H ARG A 27 -2.149 3.077 1.764 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.315 4.952 2.597 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.918 4.259 4.852 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.343 4.242 3.832 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.365 1.857 3.709 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.730 1.726 4.326 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.550 2.756 6.500 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.182 2.660 5.868 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.747 0.105 5.774 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.738 2.290 7.706 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.336 1.002 8.757 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.521 -1.545 7.129 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.650 -1.159 8.432 1.00 0.00 H new ATOM 416 N HIS A 28 0.863 1.890 2.762 1.00 0.00 N ATOM 417 CA HIS A 28 2.080 1.106 2.943 1.00 0.00 C ATOM 418 C HIS A 28 3.192 1.610 2.028 1.00 0.00 C ATOM 419 O HIS A 28 4.292 1.920 2.485 1.00 0.00 O ATOM 420 CB HIS A 28 1.806 -0.372 2.666 1.00 0.00 C ATOM 421 CG HIS A 28 3.012 -1.128 2.200 1.00 0.00 C ATOM 422 ND1 HIS A 28 4.095 -1.391 3.011 1.00 0.00 N ATOM 423 CD2 HIS A 28 3.301 -1.680 0.998 1.00 0.00 C ATOM 424 CE1 HIS A 28 5.000 -2.070 2.328 1.00 0.00 C ATOM 425 NE2 HIS A 28 4.542 -2.259 1.103 1.00 0.00 N ATOM 0 H HIS A 28 0.059 1.352 2.438 1.00 0.00 H new ATOM 0 HA HIS A 28 2.405 1.219 3.977 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.423 -0.838 3.574 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.023 -0.453 1.912 1.00 0.00 H new ATOM 0 HD1 HIS A 28 4.184 -1.106 3.986 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.672 -1.667 0.120 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.952 -2.412 2.707 1.00 0.00 H new ATOM 433 N MET A 29 2.897 1.688 0.735 1.00 0.00 N ATOM 434 CA MET A 29 3.873 2.155 -0.244 1.00 0.00 C ATOM 435 C MET A 29 4.662 3.341 0.298 1.00 0.00 C ATOM 436 O MET A 29 5.852 3.490 0.015 1.00 0.00 O ATOM 437 CB MET A 29 3.172 2.546 -1.547 1.00 0.00 C ATOM 438 CG MET A 29 2.419 1.399 -2.200 1.00 0.00 C ATOM 439 SD MET A 29 3.518 0.119 -2.837 1.00 0.00 S ATOM 440 CE MET A 29 4.110 0.898 -4.338 1.00 0.00 C ATOM 0 H MET A 29 1.991 1.434 0.340 1.00 0.00 H new ATOM 0 HA MET A 29 4.569 1.340 -0.444 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.475 3.359 -1.345 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.914 2.929 -2.248 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.736 0.958 -1.474 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.809 1.788 -3.016 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.612 0.156 -4.959 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.267 1.320 -4.886 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.812 1.692 -4.083 1.00 0.00 H new ATOM 450 N LEU A 30 3.994 4.184 1.079 1.00 0.00 N ATOM 451 CA LEU A 30 4.634 5.358 1.661 1.00 0.00 C ATOM 452 C LEU A 30 5.961 4.987 2.315 1.00 0.00 C ATOM 453 O LEU A 30 6.964 5.681 2.146 1.00 0.00 O ATOM 454 CB LEU A 30 3.709 6.010 2.691 1.00 0.00 C ATOM 455 CG LEU A 30 2.275 6.274 2.232 1.00 0.00 C ATOM 456 CD1 LEU A 30 1.410 6.704 3.406 1.00 0.00 C ATOM 457 CD2 LEU A 30 2.251 7.329 1.135 1.00 0.00 C ATOM 0 H LEU A 30 3.010 4.076 1.323 1.00 0.00 H new ATOM 0 HA LEU A 30 4.832 6.069 0.858 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.675 5.372 3.574 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.151 6.958 2.999 1.00 0.00 H new ATOM 0 HG LEU A 30 1.868 5.348 1.826 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.393 6.888 3.060 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.401 5.916 4.159 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.816 7.617 3.842 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.222 7.504 0.821 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.677 8.258 1.514 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.836 6.982 0.284 1.00 0.00 H new ATOM 469 N VAL A 31 5.960 3.888 3.062 1.00 0.00 N ATOM 470 CA VAL A 31 7.164 3.422 3.739 1.00 0.00 C ATOM 471 C VAL A 31 8.344 3.352 2.777 1.00 0.00 C ATOM 472 O VAL A 31 9.487 3.607 3.158 1.00 0.00 O ATOM 473 CB VAL A 31 6.951 2.035 4.374 1.00 0.00 C ATOM 474 CG1 VAL A 31 5.671 2.015 5.197 1.00 0.00 C ATOM 475 CG2 VAL A 31 6.921 0.958 3.301 1.00 0.00 C ATOM 0 H VAL A 31 5.138 3.303 3.214 1.00 0.00 H new ATOM 0 HA VAL A 31 7.383 4.144 4.526 1.00 0.00 H new ATOM 0 HB VAL A 31 7.787 1.828 5.042 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.537 1.027 5.638 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.736 2.760 5.990 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.821 2.243 4.554 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.770 -0.016 3.767 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.105 1.159 2.607 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.867 0.958 2.759 1.00 0.00 H new ATOM 485 N HIS A 32 8.060 3.004 1.525 1.00 0.00 N ATOM 486 CA HIS A 32 9.098 2.902 0.506 1.00 0.00 C ATOM 487 C HIS A 32 9.412 4.271 -0.089 1.00 0.00 C ATOM 488 O HIS A 32 10.529 4.772 0.037 1.00 0.00 O ATOM 489 CB HIS A 32 8.662 1.940 -0.600 1.00 0.00 C ATOM 490 CG HIS A 32 8.273 0.584 -0.096 1.00 0.00 C ATOM 491 ND1 HIS A 32 9.070 -0.163 0.745 1.00 0.00 N ATOM 492 CD2 HIS A 32 7.163 -0.157 -0.317 1.00 0.00 C ATOM 493 CE1 HIS A 32 8.468 -1.307 1.017 1.00 0.00 C ATOM 494 NE2 HIS A 32 7.308 -1.328 0.386 1.00 0.00 N ATOM 0 H HIS A 32 7.120 2.788 1.193 1.00 0.00 H new ATOM 0 HA HIS A 32 10.001 2.516 0.979 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.819 2.375 -1.137 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.475 1.832 -1.318 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.982 0.123 1.101 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.320 0.121 -0.932 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.858 -2.092 1.648 1.00 0.00 H new ATOM 502 N GLY A 33 8.420 4.871 -0.740 1.00 0.00 N ATOM 503 CA GLY A 33 8.611 6.176 -1.345 1.00 0.00 C ATOM 504 C GLY A 33 9.239 7.171 -0.390 1.00 0.00 C ATOM 505 O GLY A 33 9.055 7.079 0.823 1.00 0.00 O ATOM 0 H GLY A 33 7.487 4.476 -0.859 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.243 6.075 -2.227 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.649 6.560 -1.684 1.00 0.00 H new ATOM 509 N ASP A 34 9.985 8.124 -0.939 1.00 0.00 N ATOM 510 CA ASP A 34 10.644 9.141 -0.127 1.00 0.00 C ATOM 511 C ASP A 34 10.252 10.542 -0.588 1.00 0.00 C ATOM 512 O ASP A 34 10.869 11.104 -1.493 1.00 0.00 O ATOM 513 CB ASP A 34 12.162 8.974 -0.196 1.00 0.00 C ATOM 514 CG ASP A 34 12.596 7.535 0.002 1.00 0.00 C ATOM 515 OD1 ASP A 34 12.179 6.924 1.008 1.00 0.00 O ATOM 516 OD2 ASP A 34 13.353 7.020 -0.848 1.00 0.00 O ATOM 0 H ASP A 34 10.148 8.213 -1.942 1.00 0.00 H new ATOM 0 HA ASP A 34 10.319 9.013 0.906 1.00 0.00 H new ATOM 0 HB2 ASP A 34 12.520 9.329 -1.163 1.00 0.00 H new ATOM 0 HB3 ASP A 34 12.628 9.599 0.566 1.00 0.00 H new ATOM 521 N LYS A 35 9.223 11.100 0.040 1.00 0.00 N ATOM 522 CA LYS A 35 8.748 12.435 -0.304 1.00 0.00 C ATOM 523 C LYS A 35 9.591 13.506 0.381 1.00 0.00 C ATOM 524 O LYS A 35 9.957 14.507 -0.234 1.00 0.00 O ATOM 525 CB LYS A 35 7.279 12.594 0.094 1.00 0.00 C ATOM 526 CG LYS A 35 6.763 14.016 -0.043 1.00 0.00 C ATOM 527 CD LYS A 35 6.984 14.815 1.231 1.00 0.00 C ATOM 528 CE LYS A 35 5.843 14.618 2.217 1.00 0.00 C ATOM 529 NZ LYS A 35 4.749 15.606 2.004 1.00 0.00 N ATOM 0 H LYS A 35 8.701 10.648 0.791 1.00 0.00 H new ATOM 0 HA LYS A 35 8.841 12.560 -1.383 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.670 11.934 -0.524 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.154 12.269 1.127 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.267 14.508 -0.874 1.00 0.00 H new ATOM 0 HG3 LYS A 35 5.700 13.997 -0.282 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.923 14.511 1.694 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.077 15.873 0.987 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.445 13.608 2.115 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.222 14.710 3.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.990 15.438 2.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 5.122 16.569 2.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 4.369 15.501 1.041 1.00 0.00 H new ATOM 543 N TRP A 36 9.896 13.287 1.654 1.00 0.00 N ATOM 544 CA TRP A 36 10.697 14.233 2.422 1.00 0.00 C ATOM 545 C TRP A 36 12.062 14.441 1.775 1.00 0.00 C ATOM 546 O TRP A 36 12.325 15.527 1.261 1.00 0.00 O ATOM 547 CB TRP A 36 10.870 13.739 3.859 1.00 0.00 C ATOM 548 CG TRP A 36 12.028 12.803 4.030 1.00 0.00 C ATOM 549 CD1 TRP A 36 12.387 11.782 3.198 1.00 0.00 C ATOM 550 CD2 TRP A 36 12.978 12.802 5.102 1.00 0.00 C ATOM 551 NE1 TRP A 36 13.503 11.147 3.687 1.00 0.00 N ATOM 552 CE2 TRP A 36 13.885 11.754 4.854 1.00 0.00 C ATOM 553 CE3 TRP A 36 13.151 13.586 6.246 1.00 0.00 C ATOM 554 CZ2 TRP A 36 14.947 11.471 5.708 1.00 0.00 C ATOM 555 CZ3 TRP A 36 14.206 13.304 7.093 1.00 0.00 C ATOM 556 CH2 TRP A 36 15.093 12.254 6.821 1.00 0.00 C ATOM 0 H TRP A 36 9.601 12.462 2.177 1.00 0.00 H new ATOM 0 HA TRP A 36 10.172 15.188 2.435 1.00 0.00 H new ATOM 0 HB2 TRP A 36 11.006 14.597 4.517 1.00 0.00 H new ATOM 0 HB3 TRP A 36 9.956 13.236 4.175 1.00 0.00 H new ATOM 0 HD1 TRP A 36 11.870 11.513 2.289 1.00 0.00 H new ATOM 0 HE1 TRP A 36 13.971 10.352 3.252 1.00 0.00 H new ATOM 0 HE3 TRP A 36 12.473 14.397 6.464 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 15.632 10.662 5.500 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 14.349 13.903 7.980 1.00 0.00 H new ATOM 0 HH2 TRP A 36 15.908 12.059 7.503 1.00 0.00 H new TER 567 TRP A 36 HETATM 568 ZN ZN A 181 6.071 -2.816 0.046 1.00 0.00 ZN