USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 478 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 15 HIS : no HE2:sc= -3.07 K(o=-3.2,f=-5!) USER MOD Set 1.2: A 16 THR OG1 : rot 180:sc= -0.169 USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.39) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 152:sc= -0.13 (180deg=-0.563) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= -0.338 X(o=-0.34,f=-0.00018) USER MOD Single : A 53 ASN : amide:sc= -0.101 X(o=-0.1,f=-0.0071) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N PHE A 8 3.540 -7.992 10.484 1.00 0.00 N ATOM 67 CA PHE A 8 2.854 -6.973 9.697 1.00 0.00 C ATOM 68 C PHE A 8 1.350 -7.226 9.673 1.00 0.00 C ATOM 69 O PHE A 8 0.899 -8.368 9.777 1.00 0.00 O ATOM 70 CB PHE A 8 3.401 -6.948 8.268 1.00 0.00 C ATOM 71 CG PHE A 8 4.851 -6.562 8.188 1.00 0.00 C ATOM 72 CD1 PHE A 8 5.280 -5.328 8.650 1.00 0.00 C ATOM 73 CD2 PHE A 8 5.784 -7.434 7.651 1.00 0.00 C ATOM 74 CE1 PHE A 8 6.613 -4.971 8.578 1.00 0.00 C ATOM 75 CE2 PHE A 8 7.119 -7.082 7.577 1.00 0.00 C ATOM 76 CZ PHE A 8 7.533 -5.848 8.039 1.00 0.00 C ATOM 0 HA PHE A 8 3.035 -6.005 10.165 1.00 0.00 H new ATOM 0 HB2 PHE A 8 3.270 -7.933 7.820 1.00 0.00 H new ATOM 0 HB3 PHE A 8 2.813 -6.247 7.675 1.00 0.00 H new ATOM 0 HD1 PHE A 8 4.564 -4.637 9.071 1.00 0.00 H new ATOM 0 HD2 PHE A 8 5.465 -8.399 7.286 1.00 0.00 H new ATOM 0 HE1 PHE A 8 6.935 -4.007 8.943 1.00 0.00 H new ATOM 0 HE2 PHE A 8 7.837 -7.771 7.158 1.00 0.00 H new ATOM 0 HZ PHE A 8 8.575 -5.570 7.979 1.00 0.00 H new ATOM 86 N CYS A 9 0.578 -6.153 9.537 1.00 0.00 N ATOM 87 CA CYS A 9 -0.877 -6.257 9.501 1.00 0.00 C ATOM 88 C CYS A 9 -1.343 -6.904 8.201 1.00 0.00 C ATOM 89 O CYS A 9 -2.072 -7.896 8.215 1.00 0.00 O ATOM 90 CB CYS A 9 -1.511 -4.875 9.654 1.00 0.00 C ATOM 91 SG CYS A 9 -1.648 -4.310 11.366 1.00 0.00 S ATOM 0 H CYS A 9 0.935 -5.202 9.450 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.193 -6.887 10.332 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.921 -4.152 9.090 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.505 -4.892 9.208 1.00 0.00 H new ATOM 0 HG CYS A 9 -2.194 -3.131 11.391 1.00 0.00 H new ATOM 97 N GLY A 10 -0.920 -6.334 7.077 1.00 0.00 N ATOM 98 CA GLY A 10 -1.306 -6.867 5.784 1.00 0.00 C ATOM 99 C GLY A 10 -0.445 -6.332 4.656 1.00 0.00 C ATOM 100 O GLY A 10 0.502 -5.583 4.891 1.00 0.00 O ATOM 0 H GLY A 10 -0.317 -5.512 7.039 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.235 -7.954 5.807 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.350 -6.620 5.589 1.00 0.00 H new ATOM 104 N ARG A 11 -0.774 -6.720 3.428 1.00 0.00 N ATOM 105 CA ARG A 11 -0.022 -6.277 2.260 1.00 0.00 C ATOM 106 C ARG A 11 -0.917 -5.497 1.301 1.00 0.00 C ATOM 107 O ARG A 11 -2.107 -5.784 1.175 1.00 0.00 O ATOM 108 CB ARG A 11 0.593 -7.477 1.538 1.00 0.00 C ATOM 109 CG ARG A 11 1.859 -7.141 0.767 1.00 0.00 C ATOM 110 CD ARG A 11 2.295 -8.296 -0.120 1.00 0.00 C ATOM 111 NE ARG A 11 1.633 -8.265 -1.422 1.00 0.00 N ATOM 112 CZ ARG A 11 1.989 -9.034 -2.446 1.00 0.00 C ATOM 113 NH1 ARG A 11 2.995 -9.889 -2.319 1.00 0.00 N ATOM 114 NH2 ARG A 11 1.339 -8.948 -3.599 1.00 0.00 N ATOM 0 H ARG A 11 -1.556 -7.340 3.216 1.00 0.00 H new ATOM 0 HA ARG A 11 0.777 -5.618 2.601 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.818 -8.254 2.269 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.143 -7.892 0.849 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.689 -6.255 0.155 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.658 -6.897 1.467 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.375 -8.257 -0.261 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.072 -9.240 0.378 1.00 0.00 H new ATOM 0 HE ARG A 11 0.855 -7.618 -1.552 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.497 -9.958 -1.434 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.266 -10.478 -3.106 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.565 -8.291 -3.700 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.613 -9.539 -4.384 1.00 0.00 H new ATOM 128 N ALA A 12 -0.336 -4.509 0.629 1.00 0.00 N ATOM 129 CA ALA A 12 -1.079 -3.689 -0.319 1.00 0.00 C ATOM 130 C ALA A 12 -0.361 -3.615 -1.662 1.00 0.00 C ATOM 131 O ALA A 12 0.831 -3.909 -1.757 1.00 0.00 O ATOM 132 CB ALA A 12 -1.293 -2.293 0.245 1.00 0.00 C ATOM 0 H ALA A 12 0.648 -4.257 0.724 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.050 -4.156 -0.482 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.849 -1.691 -0.474 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.856 -2.359 1.176 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.327 -1.826 0.438 1.00 0.00 H new ATOM 138 N ARG A 13 -1.094 -3.221 -2.699 1.00 0.00 N ATOM 139 CA ARG A 13 -0.526 -3.110 -4.037 1.00 0.00 C ATOM 140 C ARG A 13 -0.779 -1.723 -4.621 1.00 0.00 C ATOM 141 O ARG A 13 -1.924 -1.337 -4.860 1.00 0.00 O ATOM 142 CB ARG A 13 -1.121 -4.178 -4.956 1.00 0.00 C ATOM 143 CG ARG A 13 -0.428 -4.275 -6.306 1.00 0.00 C ATOM 144 CD ARG A 13 -0.982 -5.422 -7.136 1.00 0.00 C ATOM 145 NE ARG A 13 -0.447 -6.713 -6.713 1.00 0.00 N ATOM 146 CZ ARG A 13 0.736 -7.179 -7.097 1.00 0.00 C ATOM 147 NH1 ARG A 13 1.503 -6.464 -7.908 1.00 0.00 N ATOM 148 NH2 ARG A 13 1.154 -8.364 -6.669 1.00 0.00 N ATOM 0 H ARG A 13 -2.082 -2.974 -2.638 1.00 0.00 H new ATOM 0 HA ARG A 13 0.551 -3.263 -3.962 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.065 -5.146 -4.458 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.178 -3.962 -5.114 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.554 -3.338 -6.849 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.643 -4.416 -6.157 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.069 -5.436 -7.055 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.743 -5.257 -8.187 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.012 -7.288 -6.089 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.185 -5.553 -8.239 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.411 -6.825 -8.201 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.567 -8.917 -6.045 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.063 -8.721 -6.964 1.00 0.00 H new ATOM 162 N VAL A 14 0.297 -0.977 -4.849 1.00 0.00 N ATOM 163 CA VAL A 14 0.193 0.367 -5.406 1.00 0.00 C ATOM 164 C VAL A 14 -0.409 0.336 -6.806 1.00 0.00 C ATOM 165 O VAL A 14 0.253 -0.052 -7.770 1.00 0.00 O ATOM 166 CB VAL A 14 1.568 1.058 -5.465 1.00 0.00 C ATOM 167 CG1 VAL A 14 1.459 2.404 -6.165 1.00 0.00 C ATOM 168 CG2 VAL A 14 2.142 1.222 -4.065 1.00 0.00 C ATOM 0 H VAL A 14 1.252 -1.281 -4.657 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.462 0.934 -4.745 1.00 0.00 H new ATOM 0 HB VAL A 14 2.247 0.429 -6.041 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.440 2.878 -6.197 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.093 2.257 -7.181 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.765 3.043 -5.619 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.114 1.712 -4.125 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.466 1.830 -3.463 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.258 0.242 -3.602 1.00 0.00 H new ATOM 178 N HIS A 15 -1.668 0.748 -6.912 1.00 0.00 N ATOM 179 CA HIS A 15 -2.360 0.769 -8.196 1.00 0.00 C ATOM 180 C HIS A 15 -2.216 2.131 -8.868 1.00 0.00 C ATOM 181 O HIS A 15 -2.223 2.234 -10.096 1.00 0.00 O ATOM 182 CB HIS A 15 -3.840 0.433 -8.008 1.00 0.00 C ATOM 183 CG HIS A 15 -4.581 1.437 -7.179 1.00 0.00 C ATOM 184 ND1 HIS A 15 -5.434 2.376 -7.719 1.00 0.00 N ATOM 185 CD2 HIS A 15 -4.593 1.645 -5.842 1.00 0.00 C ATOM 186 CE1 HIS A 15 -5.939 3.119 -6.750 1.00 0.00 C ATOM 187 NE2 HIS A 15 -5.444 2.695 -5.601 1.00 0.00 N ATOM 0 H HIS A 15 -2.230 1.072 -6.125 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.904 0.016 -8.839 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.315 0.360 -8.986 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.925 -0.547 -7.539 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -5.643 2.481 -8.712 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.037 1.089 -5.102 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -6.637 3.933 -6.876 1.00 0.00 H new ATOM 195 N THR A 16 -2.087 3.176 -8.057 1.00 0.00 N ATOM 196 CA THR A 16 -1.944 4.531 -8.572 1.00 0.00 C ATOM 197 C THR A 16 -0.642 5.166 -8.097 1.00 0.00 C ATOM 198 O THR A 16 -0.461 5.416 -6.905 1.00 0.00 O ATOM 199 CB THR A 16 -3.124 5.423 -8.142 1.00 0.00 C ATOM 200 OG1 THR A 16 -4.356 4.871 -8.619 1.00 0.00 O ATOM 201 CG2 THR A 16 -2.956 6.838 -8.676 1.00 0.00 C ATOM 0 H THR A 16 -2.079 3.109 -7.039 1.00 0.00 H new ATOM 0 HA THR A 16 -1.932 4.456 -9.659 1.00 0.00 H new ATOM 0 HB THR A 16 -3.142 5.462 -7.053 1.00 0.00 H new ATOM 0 HG1 THR A 16 -5.101 5.443 -8.340 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.801 7.449 -8.359 1.00 0.00 H new ATOM 0 HG22 THR A 16 -2.032 7.267 -8.287 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.914 6.813 -9.765 1.00 0.00 H new ATOM 209 N ASP A 17 0.262 5.424 -9.036 1.00 0.00 N ATOM 210 CA ASP A 17 1.547 6.032 -8.712 1.00 0.00 C ATOM 211 C ASP A 17 1.357 7.428 -8.128 1.00 0.00 C ATOM 212 O ASP A 17 0.685 8.273 -8.719 1.00 0.00 O ATOM 213 CB ASP A 17 2.429 6.104 -9.960 1.00 0.00 C ATOM 214 CG ASP A 17 1.681 6.629 -11.169 1.00 0.00 C ATOM 215 OD1 ASP A 17 1.146 7.755 -11.092 1.00 0.00 O ATOM 216 OD2 ASP A 17 1.628 5.913 -12.192 1.00 0.00 O ATOM 0 H ASP A 17 0.129 5.222 -10.027 1.00 0.00 H new ATOM 0 HA ASP A 17 2.037 5.409 -7.964 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.286 6.747 -9.759 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.821 5.111 -10.182 1.00 0.00 H new ATOM 221 N PHE A 18 1.952 7.662 -6.963 1.00 0.00 N ATOM 222 CA PHE A 18 1.846 8.955 -6.297 1.00 0.00 C ATOM 223 C PHE A 18 3.210 9.423 -5.797 1.00 0.00 C ATOM 224 O PHE A 18 3.906 8.698 -5.085 1.00 0.00 O ATOM 225 CB PHE A 18 0.863 8.871 -5.127 1.00 0.00 C ATOM 226 CG PHE A 18 1.050 9.959 -4.108 1.00 0.00 C ATOM 227 CD1 PHE A 18 2.067 9.881 -3.170 1.00 0.00 C ATOM 228 CD2 PHE A 18 0.209 11.060 -4.089 1.00 0.00 C ATOM 229 CE1 PHE A 18 2.240 10.880 -2.231 1.00 0.00 C ATOM 230 CE2 PHE A 18 0.377 12.062 -3.152 1.00 0.00 C ATOM 231 CZ PHE A 18 1.395 11.973 -2.223 1.00 0.00 C ATOM 0 H PHE A 18 2.512 6.973 -6.461 1.00 0.00 H new ATOM 0 HA PHE A 18 1.476 9.680 -7.022 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -0.155 8.918 -5.514 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.974 7.903 -4.638 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.732 9.030 -3.173 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.587 11.136 -4.815 1.00 0.00 H new ATOM 0 HE1 PHE A 18 3.035 10.806 -1.504 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.287 12.914 -3.146 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.530 12.756 -1.492 1.00 0.00 H new ATOM 241 N THR A 19 3.588 10.640 -6.176 1.00 0.00 N ATOM 242 CA THR A 19 4.868 11.205 -5.769 1.00 0.00 C ATOM 243 C THR A 19 4.673 12.483 -4.961 1.00 0.00 C ATOM 244 O THR A 19 4.233 13.511 -5.477 1.00 0.00 O ATOM 245 CB THR A 19 5.759 11.511 -6.987 1.00 0.00 C ATOM 246 OG1 THR A 19 5.924 10.333 -7.783 1.00 0.00 O ATOM 247 CG2 THR A 19 7.121 12.025 -6.546 1.00 0.00 C ATOM 0 H THR A 19 3.025 11.254 -6.765 1.00 0.00 H new ATOM 0 HA THR A 19 5.360 10.458 -5.147 1.00 0.00 H new ATOM 0 HB THR A 19 5.271 12.284 -7.580 1.00 0.00 H new ATOM 0 HG1 THR A 19 6.490 10.537 -8.556 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.733 12.234 -7.424 1.00 0.00 H new ATOM 0 HG22 THR A 19 6.995 12.939 -5.966 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.613 11.271 -5.932 1.00 0.00 H new ATOM 255 N PRO A 20 5.009 12.421 -3.664 1.00 0.00 N ATOM 256 CA PRO A 20 4.880 13.566 -2.758 1.00 0.00 C ATOM 257 C PRO A 20 5.890 14.666 -3.067 1.00 0.00 C ATOM 258 O PRO A 20 6.630 14.585 -4.047 1.00 0.00 O ATOM 259 CB PRO A 20 5.155 12.959 -1.379 1.00 0.00 C ATOM 260 CG PRO A 20 5.998 11.762 -1.654 1.00 0.00 C ATOM 261 CD PRO A 20 5.539 11.228 -2.983 1.00 0.00 C ATOM 0 HA PRO A 20 3.904 14.045 -2.842 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.672 13.667 -0.731 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.228 12.684 -0.876 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.055 12.028 -1.684 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.880 11.013 -0.871 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.360 10.778 -3.541 1.00 0.00 H new ATOM 0 HD3 PRO A 20 4.775 10.460 -2.865 1.00 0.00 H new ATOM 269 N SER A 21 5.914 15.694 -2.224 1.00 0.00 N ATOM 270 CA SER A 21 6.832 16.812 -2.410 1.00 0.00 C ATOM 271 C SER A 21 8.281 16.352 -2.289 1.00 0.00 C ATOM 272 O SER A 21 8.586 15.334 -1.668 1.00 0.00 O ATOM 273 CB SER A 21 6.545 17.910 -1.384 1.00 0.00 C ATOM 274 OG SER A 21 5.403 18.665 -1.750 1.00 0.00 O ATOM 0 H SER A 21 5.309 15.776 -1.407 1.00 0.00 H new ATOM 0 HA SER A 21 6.680 17.212 -3.412 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.390 17.463 -0.402 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.409 18.569 -1.301 1.00 0.00 H new ATOM 0 HG SER A 21 5.240 19.359 -1.077 1.00 0.00 H new ATOM 280 N PRO A 22 9.198 17.120 -2.896 1.00 0.00 N ATOM 281 CA PRO A 22 10.631 16.813 -2.870 1.00 0.00 C ATOM 282 C PRO A 22 11.241 17.009 -1.486 1.00 0.00 C ATOM 283 O PRO A 22 12.344 16.536 -1.212 1.00 0.00 O ATOM 284 CB PRO A 22 11.226 17.814 -3.863 1.00 0.00 C ATOM 285 CG PRO A 22 10.265 18.952 -3.876 1.00 0.00 C ATOM 286 CD PRO A 22 8.905 18.349 -3.654 1.00 0.00 C ATOM 0 HA PRO A 22 10.829 15.771 -3.123 1.00 0.00 H new ATOM 0 HB2 PRO A 22 12.219 18.138 -3.551 1.00 0.00 H new ATOM 0 HB3 PRO A 22 11.331 17.373 -4.854 1.00 0.00 H new ATOM 0 HG2 PRO A 22 10.504 19.673 -3.095 1.00 0.00 H new ATOM 0 HG3 PRO A 22 10.305 19.486 -4.826 1.00 0.00 H new ATOM 0 HD2 PRO A 22 8.254 19.021 -3.095 1.00 0.00 H new ATOM 0 HD3 PRO A 22 8.403 18.130 -4.597 1.00 0.00 H new ATOM 294 N TYR A 23 10.517 17.706 -0.619 1.00 0.00 N ATOM 295 CA TYR A 23 10.988 17.966 0.736 1.00 0.00 C ATOM 296 C TYR A 23 10.436 16.931 1.712 1.00 0.00 C ATOM 297 O TYR A 23 11.113 16.531 2.659 1.00 0.00 O ATOM 298 CB TYR A 23 10.580 19.371 1.180 1.00 0.00 C ATOM 299 CG TYR A 23 11.456 20.465 0.611 1.00 0.00 C ATOM 300 CD1 TYR A 23 11.184 21.023 -0.632 1.00 0.00 C ATOM 301 CD2 TYR A 23 12.554 20.940 1.317 1.00 0.00 C ATOM 302 CE1 TYR A 23 11.982 22.021 -1.156 1.00 0.00 C ATOM 303 CE2 TYR A 23 13.357 21.939 0.801 1.00 0.00 C ATOM 304 CZ TYR A 23 13.067 22.476 -0.436 1.00 0.00 C ATOM 305 OH TYR A 23 13.864 23.471 -0.954 1.00 0.00 O ATOM 0 H TYR A 23 9.601 18.102 -0.830 1.00 0.00 H new ATOM 0 HA TYR A 23 12.076 17.895 0.735 1.00 0.00 H new ATOM 0 HB2 TYR A 23 9.547 19.552 0.881 1.00 0.00 H new ATOM 0 HB3 TYR A 23 10.610 19.422 2.268 1.00 0.00 H new ATOM 0 HD1 TYR A 23 10.334 20.670 -1.198 1.00 0.00 H new ATOM 0 HD2 TYR A 23 12.784 20.521 2.286 1.00 0.00 H new ATOM 0 HE1 TYR A 23 11.758 22.443 -2.124 1.00 0.00 H new ATOM 0 HE2 TYR A 23 14.207 22.297 1.363 1.00 0.00 H new ATOM 0 HH TYR A 23 14.584 23.676 -0.321 1.00 0.00 H new ATOM 315 N ASP A 24 9.201 16.503 1.474 1.00 0.00 N ATOM 316 CA ASP A 24 8.556 15.514 2.330 1.00 0.00 C ATOM 317 C ASP A 24 9.259 14.164 2.224 1.00 0.00 C ATOM 318 O ASP A 24 9.277 13.542 1.161 1.00 0.00 O ATOM 319 CB ASP A 24 7.081 15.366 1.954 1.00 0.00 C ATOM 320 CG ASP A 24 6.189 16.321 2.723 1.00 0.00 C ATOM 321 OD1 ASP A 24 6.104 17.502 2.327 1.00 0.00 O ATOM 322 OD2 ASP A 24 5.577 15.886 3.720 1.00 0.00 O ATOM 0 H ASP A 24 8.626 16.825 0.695 1.00 0.00 H new ATOM 0 HA ASP A 24 8.626 15.861 3.361 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.962 15.543 0.885 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.761 14.342 2.145 1.00 0.00 H new ATOM 327 N THR A 25 9.838 13.715 3.334 1.00 0.00 N ATOM 328 CA THR A 25 10.543 12.440 3.365 1.00 0.00 C ATOM 329 C THR A 25 9.636 11.322 3.867 1.00 0.00 C ATOM 330 O THR A 25 9.645 10.215 3.329 1.00 0.00 O ATOM 331 CB THR A 25 11.793 12.512 4.262 1.00 0.00 C ATOM 332 OG1 THR A 25 12.501 11.268 4.217 1.00 0.00 O ATOM 333 CG2 THR A 25 11.411 12.832 5.700 1.00 0.00 C ATOM 0 H THR A 25 9.832 14.216 4.223 1.00 0.00 H new ATOM 0 HA THR A 25 10.850 12.223 2.342 1.00 0.00 H new ATOM 0 HB THR A 25 12.435 13.309 3.888 1.00 0.00 H new ATOM 0 HG1 THR A 25 13.295 11.323 4.789 1.00 0.00 H new ATOM 0 HG21 THR A 25 12.311 12.877 6.314 1.00 0.00 H new ATOM 0 HG22 THR A 25 10.899 13.794 5.735 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.750 12.054 6.082 1.00 0.00 H new ATOM 341 N ASP A 26 8.854 11.619 4.899 1.00 0.00 N ATOM 342 CA ASP A 26 7.939 10.638 5.472 1.00 0.00 C ATOM 343 C ASP A 26 7.083 9.994 4.385 1.00 0.00 C ATOM 344 O ASP A 26 7.094 8.775 4.214 1.00 0.00 O ATOM 345 CB ASP A 26 7.043 11.298 6.521 1.00 0.00 C ATOM 346 CG ASP A 26 7.805 12.256 7.414 1.00 0.00 C ATOM 347 OD1 ASP A 26 7.926 13.443 7.044 1.00 0.00 O ATOM 348 OD2 ASP A 26 8.282 11.820 8.483 1.00 0.00 O ATOM 0 H ASP A 26 8.835 12.531 5.356 1.00 0.00 H new ATOM 0 HA ASP A 26 8.532 9.859 5.951 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.238 11.836 6.020 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.578 10.526 7.134 1.00 0.00 H new ATOM 353 N SER A 27 6.342 10.821 3.655 1.00 0.00 N ATOM 354 CA SER A 27 5.476 10.332 2.588 1.00 0.00 C ATOM 355 C SER A 27 6.252 9.435 1.628 1.00 0.00 C ATOM 356 O SER A 27 7.047 9.914 0.818 1.00 0.00 O ATOM 357 CB SER A 27 4.860 11.505 1.824 1.00 0.00 C ATOM 358 OG SER A 27 3.800 12.092 2.558 1.00 0.00 O ATOM 0 H SER A 27 6.324 11.833 3.783 1.00 0.00 H new ATOM 0 HA SER A 27 4.677 9.745 3.041 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.626 12.254 1.623 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.490 11.160 0.858 1.00 0.00 H new ATOM 0 HG SER A 27 3.425 12.840 2.049 1.00 0.00 H new ATOM 364 N LEU A 28 6.014 8.132 1.723 1.00 0.00 N ATOM 365 CA LEU A 28 6.689 7.166 0.863 1.00 0.00 C ATOM 366 C LEU A 28 6.280 7.355 -0.594 1.00 0.00 C ATOM 367 O LEU A 28 5.158 7.769 -0.886 1.00 0.00 O ATOM 368 CB LEU A 28 6.368 5.740 1.314 1.00 0.00 C ATOM 369 CG LEU A 28 6.664 5.416 2.779 1.00 0.00 C ATOM 370 CD1 LEU A 28 6.134 4.037 3.139 1.00 0.00 C ATOM 371 CD2 LEU A 28 8.159 5.503 3.052 1.00 0.00 C ATOM 0 H LEU A 28 5.359 7.720 2.387 1.00 0.00 H new ATOM 0 HA LEU A 28 7.763 7.333 0.944 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.311 5.551 1.127 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.931 5.047 0.689 1.00 0.00 H new ATOM 0 HG LEU A 28 6.157 6.151 3.404 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.354 3.824 4.185 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.056 4.009 2.982 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.612 3.287 2.508 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.352 5.270 4.099 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.687 4.790 2.418 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.510 6.512 2.834 1.00 0.00 H new ATOM 383 N LYS A 29 7.197 7.047 -1.505 1.00 0.00 N ATOM 384 CA LYS A 29 6.932 7.179 -2.933 1.00 0.00 C ATOM 385 C LYS A 29 6.173 5.965 -3.460 1.00 0.00 C ATOM 386 O LYS A 29 6.720 4.865 -3.541 1.00 0.00 O ATOM 387 CB LYS A 29 8.243 7.347 -3.703 1.00 0.00 C ATOM 388 CG LYS A 29 8.100 8.159 -4.979 1.00 0.00 C ATOM 389 CD LYS A 29 9.392 8.174 -5.777 1.00 0.00 C ATOM 390 CE LYS A 29 10.445 9.051 -5.117 1.00 0.00 C ATOM 391 NZ LYS A 29 10.331 10.473 -5.544 1.00 0.00 N ATOM 0 H LYS A 29 8.131 6.704 -1.280 1.00 0.00 H new ATOM 0 HA LYS A 29 6.314 8.065 -3.082 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.975 7.829 -3.056 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.637 6.362 -3.952 1.00 0.00 H new ATOM 0 HG2 LYS A 29 7.299 7.742 -5.589 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.812 9.181 -4.731 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.773 7.157 -5.874 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.194 8.538 -6.785 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.343 8.988 -4.034 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.438 8.676 -5.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 11.224 10.968 -5.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.131 10.514 -6.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.558 10.932 -5.021 1.00 0.00 H new ATOM 405 N LEU A 30 4.911 6.172 -3.818 1.00 0.00 N ATOM 406 CA LEU A 30 4.077 5.095 -4.340 1.00 0.00 C ATOM 407 C LEU A 30 4.225 4.975 -5.853 1.00 0.00 C ATOM 408 O LEU A 30 4.121 5.964 -6.579 1.00 0.00 O ATOM 409 CB LEU A 30 2.610 5.338 -3.977 1.00 0.00 C ATOM 410 CG LEU A 30 2.312 5.548 -2.492 1.00 0.00 C ATOM 411 CD1 LEU A 30 0.855 5.935 -2.290 1.00 0.00 C ATOM 412 CD2 LEU A 30 2.648 4.295 -1.698 1.00 0.00 C ATOM 0 H LEU A 30 4.442 7.076 -3.756 1.00 0.00 H new ATOM 0 HA LEU A 30 4.408 4.161 -3.887 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.261 6.214 -4.524 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.024 4.489 -4.328 1.00 0.00 H new ATOM 0 HG LEU A 30 2.937 6.363 -2.127 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.661 6.080 -1.227 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.647 6.860 -2.827 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.212 5.142 -2.671 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.430 4.463 -0.643 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.049 3.461 -2.064 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.706 4.062 -1.817 1.00 0.00 H new ATOM 424 N LYS A 31 4.467 3.756 -6.324 1.00 0.00 N ATOM 425 CA LYS A 31 4.626 3.504 -7.751 1.00 0.00 C ATOM 426 C LYS A 31 3.762 2.329 -8.196 1.00 0.00 C ATOM 427 O LYS A 31 3.630 1.336 -7.480 1.00 0.00 O ATOM 428 CB LYS A 31 6.095 3.225 -8.079 1.00 0.00 C ATOM 429 CG LYS A 31 6.479 3.589 -9.503 1.00 0.00 C ATOM 430 CD LYS A 31 6.209 2.443 -10.464 1.00 0.00 C ATOM 431 CE LYS A 31 6.032 2.942 -11.890 1.00 0.00 C ATOM 432 NZ LYS A 31 5.818 1.822 -12.847 1.00 0.00 N ATOM 0 H LYS A 31 4.557 2.927 -5.737 1.00 0.00 H new ATOM 0 HA LYS A 31 4.302 4.394 -8.290 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.726 3.784 -7.387 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.301 2.167 -7.915 1.00 0.00 H new ATOM 0 HG2 LYS A 31 5.918 4.469 -9.818 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.536 3.854 -9.539 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.035 1.732 -10.426 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.313 1.907 -10.151 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.183 3.624 -11.933 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.913 3.511 -12.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.702 2.204 -13.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.639 1.185 -12.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.963 1.294 -12.578 1.00 0.00 H new ATOM 446 N LYS A 32 3.176 2.447 -9.382 1.00 0.00 N ATOM 447 CA LYS A 32 2.326 1.394 -9.925 1.00 0.00 C ATOM 448 C LYS A 32 3.059 0.056 -9.938 1.00 0.00 C ATOM 449 O LYS A 32 3.992 -0.144 -10.716 1.00 0.00 O ATOM 450 CB LYS A 32 1.874 1.754 -11.342 1.00 0.00 C ATOM 451 CG LYS A 32 0.722 0.903 -11.847 1.00 0.00 C ATOM 452 CD LYS A 32 0.224 1.385 -13.200 1.00 0.00 C ATOM 453 CE LYS A 32 1.153 0.951 -14.323 1.00 0.00 C ATOM 454 NZ LYS A 32 0.925 1.738 -15.567 1.00 0.00 N ATOM 0 H LYS A 32 3.274 3.263 -9.987 1.00 0.00 H new ATOM 0 HA LYS A 32 1.450 1.302 -9.284 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.577 2.803 -11.364 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.719 1.647 -12.022 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.043 -0.136 -11.925 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.095 0.931 -11.126 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.776 0.992 -13.382 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.143 2.472 -13.193 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.188 1.069 -14.004 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.002 -0.108 -14.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.577 1.412 -16.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.056 1.606 -15.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.094 2.746 -15.376 1.00 0.00 H new ATOM 468 N GLY A 33 2.630 -0.858 -9.073 1.00 0.00 N ATOM 469 CA GLY A 33 3.257 -2.165 -9.004 1.00 0.00 C ATOM 470 C GLY A 33 4.301 -2.250 -7.909 1.00 0.00 C ATOM 471 O GLY A 33 5.349 -2.872 -8.087 1.00 0.00 O ATOM 0 H GLY A 33 1.860 -0.717 -8.419 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.492 -2.923 -8.832 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.722 -2.393 -9.963 1.00 0.00 H new ATOM 475 N ASP A 34 4.018 -1.622 -6.773 1.00 0.00 N ATOM 476 CA ASP A 34 4.942 -1.628 -5.645 1.00 0.00 C ATOM 477 C ASP A 34 4.261 -2.161 -4.388 1.00 0.00 C ATOM 478 O ASP A 34 3.143 -1.761 -4.059 1.00 0.00 O ATOM 479 CB ASP A 34 5.479 -0.219 -5.390 1.00 0.00 C ATOM 480 CG ASP A 34 6.601 0.153 -6.339 1.00 0.00 C ATOM 481 OD1 ASP A 34 6.416 0.001 -7.565 1.00 0.00 O ATOM 482 OD2 ASP A 34 7.665 0.595 -5.857 1.00 0.00 O ATOM 0 H ASP A 34 3.156 -1.102 -6.609 1.00 0.00 H new ATOM 0 HA ASP A 34 5.775 -2.286 -5.893 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.667 0.500 -5.493 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.838 -0.150 -4.363 1.00 0.00 H new ATOM 487 N ILE A 35 4.941 -3.064 -3.691 1.00 0.00 N ATOM 488 CA ILE A 35 4.401 -3.651 -2.470 1.00 0.00 C ATOM 489 C ILE A 35 4.865 -2.882 -1.238 1.00 0.00 C ATOM 490 O ILE A 35 6.014 -2.446 -1.162 1.00 0.00 O ATOM 491 CB ILE A 35 4.815 -5.128 -2.325 1.00 0.00 C ATOM 492 CG1 ILE A 35 4.349 -5.932 -3.541 1.00 0.00 C ATOM 493 CG2 ILE A 35 4.242 -5.715 -1.044 1.00 0.00 C ATOM 494 CD1 ILE A 35 2.851 -5.900 -3.748 1.00 0.00 C ATOM 0 H ILE A 35 5.867 -3.406 -3.950 1.00 0.00 H new ATOM 0 HA ILE A 35 3.315 -3.591 -2.545 1.00 0.00 H new ATOM 0 HB ILE A 35 5.902 -5.182 -2.272 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.839 -5.543 -4.433 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.670 -6.967 -3.427 1.00 0.00 H new ATOM 0 HG21 ILE A 35 4.543 -6.759 -0.956 1.00 0.00 H new ATOM 0 HG22 ILE A 35 4.618 -5.155 -0.187 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.154 -5.652 -1.070 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.592 -6.490 -4.627 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.354 -6.316 -2.872 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.526 -4.870 -3.894 1.00 0.00 H new ATOM 506 N ILE A 36 3.964 -2.720 -0.275 1.00 0.00 N ATOM 507 CA ILE A 36 4.282 -2.005 0.955 1.00 0.00 C ATOM 508 C ILE A 36 3.814 -2.784 2.179 1.00 0.00 C ATOM 509 O ILE A 36 2.621 -3.036 2.349 1.00 0.00 O ATOM 510 CB ILE A 36 3.640 -0.606 0.975 1.00 0.00 C ATOM 511 CG1 ILE A 36 4.098 0.207 -0.238 1.00 0.00 C ATOM 512 CG2 ILE A 36 3.988 0.119 2.267 1.00 0.00 C ATOM 513 CD1 ILE A 36 3.236 1.419 -0.514 1.00 0.00 C ATOM 0 H ILE A 36 3.009 -3.074 -0.323 1.00 0.00 H new ATOM 0 HA ILE A 36 5.366 -1.898 0.987 1.00 0.00 H new ATOM 0 HB ILE A 36 2.557 -0.719 0.925 1.00 0.00 H new ATOM 0 HG12 ILE A 36 5.127 0.531 -0.080 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.098 -0.437 -1.118 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.527 1.107 2.266 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.617 -0.454 3.117 1.00 0.00 H new ATOM 0 HG23 ILE A 36 5.070 0.224 2.345 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.619 1.947 -1.387 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.211 1.101 -0.704 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.256 2.084 0.350 1.00 0.00 H new ATOM 525 N ASP A 37 4.761 -3.162 3.031 1.00 0.00 N ATOM 526 CA ASP A 37 4.446 -3.910 4.242 1.00 0.00 C ATOM 527 C ASP A 37 3.725 -3.026 5.255 1.00 0.00 C ATOM 528 O ASP A 37 4.340 -2.175 5.898 1.00 0.00 O ATOM 529 CB ASP A 37 5.723 -4.480 4.862 1.00 0.00 C ATOM 530 CG ASP A 37 6.055 -5.863 4.335 1.00 0.00 C ATOM 531 OD1 ASP A 37 5.135 -6.703 4.255 1.00 0.00 O ATOM 532 OD2 ASP A 37 7.235 -6.104 4.003 1.00 0.00 O ATOM 0 H ASP A 37 5.753 -2.962 2.905 1.00 0.00 H new ATOM 0 HA ASP A 37 3.785 -4.733 3.969 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.555 -3.807 4.657 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.609 -4.525 5.945 1.00 0.00 H new ATOM 537 N ILE A 38 2.420 -3.233 5.390 1.00 0.00 N ATOM 538 CA ILE A 38 1.616 -2.454 6.325 1.00 0.00 C ATOM 539 C ILE A 38 1.958 -2.805 7.769 1.00 0.00 C ATOM 540 O ILE A 38 1.650 -3.900 8.242 1.00 0.00 O ATOM 541 CB ILE A 38 0.110 -2.681 6.096 1.00 0.00 C ATOM 542 CG1 ILE A 38 -0.275 -2.294 4.667 1.00 0.00 C ATOM 543 CG2 ILE A 38 -0.704 -1.883 7.104 1.00 0.00 C ATOM 544 CD1 ILE A 38 -1.725 -2.567 4.336 1.00 0.00 C ATOM 0 H ILE A 38 1.896 -3.933 4.864 1.00 0.00 H new ATOM 0 HA ILE A 38 1.849 -1.405 6.144 1.00 0.00 H new ATOM 0 HB ILE A 38 -0.109 -3.739 6.237 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.071 -1.234 4.519 1.00 0.00 H new ATOM 0 HG13 ILE A 38 0.358 -2.841 3.968 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.766 -2.053 6.930 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -0.446 -2.202 8.114 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.483 -0.822 6.991 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.926 -2.268 3.307 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.930 -3.631 4.451 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -2.365 -1.999 5.011 1.00 0.00 H new ATOM 556 N ILE A 39 2.596 -1.869 8.464 1.00 0.00 N ATOM 557 CA ILE A 39 2.976 -2.079 9.855 1.00 0.00 C ATOM 558 C ILE A 39 1.823 -1.749 10.797 1.00 0.00 C ATOM 559 O ILE A 39 1.567 -2.473 11.758 1.00 0.00 O ATOM 560 CB ILE A 39 4.198 -1.223 10.239 1.00 0.00 C ATOM 561 CG1 ILE A 39 5.380 -1.542 9.321 1.00 0.00 C ATOM 562 CG2 ILE A 39 4.573 -1.459 11.695 1.00 0.00 C ATOM 563 CD1 ILE A 39 6.488 -0.513 9.383 1.00 0.00 C ATOM 0 H ILE A 39 2.860 -0.959 8.087 1.00 0.00 H new ATOM 0 HA ILE A 39 3.233 -3.133 9.956 1.00 0.00 H new ATOM 0 HB ILE A 39 3.940 -0.171 10.116 1.00 0.00 H new ATOM 0 HG12 ILE A 39 5.785 -2.517 9.590 1.00 0.00 H new ATOM 0 HG13 ILE A 39 5.022 -1.617 8.294 1.00 0.00 H new ATOM 0 HG21 ILE A 39 5.438 -0.847 11.952 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.734 -1.188 12.335 1.00 0.00 H new ATOM 0 HG23 ILE A 39 4.816 -2.511 11.842 1.00 0.00 H new ATOM 0 HD11 ILE A 39 7.292 -0.803 8.707 1.00 0.00 H new ATOM 0 HD12 ILE A 39 6.098 0.460 9.085 1.00 0.00 H new ATOM 0 HD13 ILE A 39 6.873 -0.454 10.401 1.00 0.00 H new ATOM 575 N SER A 40 1.129 -0.652 10.512 1.00 0.00 N ATOM 576 CA SER A 40 0.003 -0.224 11.334 1.00 0.00 C ATOM 577 C SER A 40 -0.975 0.617 10.521 1.00 0.00 C ATOM 578 O SER A 40 -0.614 1.663 9.981 1.00 0.00 O ATOM 579 CB SER A 40 0.500 0.575 12.541 1.00 0.00 C ATOM 580 OG SER A 40 -0.462 0.579 13.581 1.00 0.00 O ATOM 0 H SER A 40 1.327 -0.043 9.718 1.00 0.00 H new ATOM 0 HA SER A 40 -0.517 -1.115 11.686 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.433 0.146 12.906 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.717 1.599 12.238 1.00 0.00 H new ATOM 0 HG SER A 40 -0.120 1.094 14.341 1.00 0.00 H new ATOM 586 N LYS A 41 -2.217 0.153 10.437 1.00 0.00 N ATOM 587 CA LYS A 41 -3.251 0.860 9.691 1.00 0.00 C ATOM 588 C LYS A 41 -4.443 1.183 10.586 1.00 0.00 C ATOM 589 O LYS A 41 -5.204 0.303 10.989 1.00 0.00 O ATOM 590 CB LYS A 41 -3.709 0.023 8.495 1.00 0.00 C ATOM 591 CG LYS A 41 -4.217 -1.356 8.877 1.00 0.00 C ATOM 592 CD LYS A 41 -4.503 -2.205 7.649 1.00 0.00 C ATOM 593 CE LYS A 41 -5.679 -3.141 7.881 1.00 0.00 C ATOM 594 NZ LYS A 41 -6.949 -2.394 8.100 1.00 0.00 N ATOM 0 H LYS A 41 -2.532 -0.711 10.877 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.827 1.797 9.329 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -4.499 0.559 7.968 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.878 -0.085 7.798 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.478 -1.857 9.502 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -5.125 -1.258 9.472 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -4.715 -1.557 6.798 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.618 -2.787 7.394 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -5.791 -3.803 7.022 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -5.475 -3.772 8.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.752 -2.977 7.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -7.052 -2.173 9.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -6.931 -1.510 7.553 1.00 0.00 H new ATOM 608 N PRO A 42 -4.613 2.475 10.903 1.00 0.00 N ATOM 609 CA PRO A 42 -5.713 2.944 11.752 1.00 0.00 C ATOM 610 C PRO A 42 -7.067 2.835 11.059 1.00 0.00 C ATOM 611 O PRO A 42 -7.158 2.580 9.858 1.00 0.00 O ATOM 612 CB PRO A 42 -5.361 4.411 12.011 1.00 0.00 C ATOM 613 CG PRO A 42 -4.517 4.808 10.850 1.00 0.00 C ATOM 614 CD PRO A 42 -3.745 3.578 10.458 1.00 0.00 C ATOM 0 HA PRO A 42 -5.810 2.348 12.660 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -6.257 5.027 12.078 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -4.822 4.529 12.951 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -5.133 5.162 10.023 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -3.844 5.622 11.118 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -3.567 3.541 9.383 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -2.770 3.543 10.944 1.00 0.00 H new ATOM 622 N PRO A 43 -8.145 3.032 11.832 1.00 0.00 N ATOM 623 CA PRO A 43 -9.515 2.961 11.313 1.00 0.00 C ATOM 624 C PRO A 43 -9.844 4.127 10.386 1.00 0.00 C ATOM 625 O PRO A 43 -10.791 4.061 9.604 1.00 0.00 O ATOM 626 CB PRO A 43 -10.376 3.022 12.576 1.00 0.00 C ATOM 627 CG PRO A 43 -9.531 3.730 13.578 1.00 0.00 C ATOM 628 CD PRO A 43 -8.111 3.339 13.272 1.00 0.00 C ATOM 0 HA PRO A 43 -9.678 2.066 10.713 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -11.307 3.558 12.394 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -10.645 2.023 12.920 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -9.663 4.810 13.506 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -9.805 3.442 14.593 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.415 4.148 13.494 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -7.796 2.477 13.860 1.00 0.00 H new ATOM 636 N MET A 44 -9.055 5.193 10.480 1.00 0.00 N ATOM 637 CA MET A 44 -9.263 6.372 9.649 1.00 0.00 C ATOM 638 C MET A 44 -8.057 7.304 9.716 1.00 0.00 C ATOM 639 O MET A 44 -7.306 7.293 10.690 1.00 0.00 O ATOM 640 CB MET A 44 -10.524 7.118 10.090 1.00 0.00 C ATOM 641 CG MET A 44 -10.460 7.624 11.522 1.00 0.00 C ATOM 642 SD MET A 44 -9.580 9.191 11.668 1.00 0.00 S ATOM 643 CE MET A 44 -10.895 10.267 12.233 1.00 0.00 C ATOM 0 H MET A 44 -8.266 5.264 11.123 1.00 0.00 H new ATOM 0 HA MET A 44 -9.388 6.041 8.618 1.00 0.00 H new ATOM 0 HB2 MET A 44 -10.689 7.963 9.422 1.00 0.00 H new ATOM 0 HB3 MET A 44 -11.384 6.456 9.985 1.00 0.00 H new ATOM 0 HG2 MET A 44 -11.473 7.744 11.906 1.00 0.00 H new ATOM 0 HG3 MET A 44 -9.969 6.877 12.145 1.00 0.00 H new ATOM 0 HE1 MET A 44 -10.506 11.276 12.370 1.00 0.00 H new ATOM 0 HE2 MET A 44 -11.695 10.284 11.493 1.00 0.00 H new ATOM 0 HE3 MET A 44 -11.286 9.897 13.181 1.00 0.00 H new ATOM 653 N GLY A 45 -7.878 8.109 8.673 1.00 0.00 N ATOM 654 CA GLY A 45 -6.761 9.035 8.634 1.00 0.00 C ATOM 655 C GLY A 45 -5.687 8.607 7.654 1.00 0.00 C ATOM 656 O GLY A 45 -5.921 8.555 6.446 1.00 0.00 O ATOM 0 H GLY A 45 -8.486 8.136 7.855 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -7.124 10.026 8.361 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -6.327 9.118 9.630 1.00 0.00 H new ATOM 660 N THR A 46 -4.502 8.299 8.174 1.00 0.00 N ATOM 661 CA THR A 46 -3.387 7.876 7.337 1.00 0.00 C ATOM 662 C THR A 46 -2.872 6.505 7.759 1.00 0.00 C ATOM 663 O THR A 46 -2.958 6.132 8.929 1.00 0.00 O ATOM 664 CB THR A 46 -2.226 8.887 7.394 1.00 0.00 C ATOM 665 OG1 THR A 46 -2.738 10.209 7.602 1.00 0.00 O ATOM 666 CG2 THR A 46 -1.411 8.849 6.110 1.00 0.00 C ATOM 0 H THR A 46 -4.291 8.335 9.171 1.00 0.00 H new ATOM 0 HA THR A 46 -3.762 7.822 6.315 1.00 0.00 H new ATOM 0 HB THR A 46 -1.576 8.614 8.225 1.00 0.00 H new ATOM 0 HG1 THR A 46 -1.994 10.846 7.639 1.00 0.00 H new ATOM 0 HG21 THR A 46 -0.597 9.571 6.174 1.00 0.00 H new ATOM 0 HG22 THR A 46 -0.999 7.850 5.970 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.052 9.099 5.265 1.00 0.00 H new ATOM 674 N TRP A 47 -2.336 5.758 6.800 1.00 0.00 N ATOM 675 CA TRP A 47 -1.807 4.427 7.074 1.00 0.00 C ATOM 676 C TRP A 47 -0.282 4.443 7.101 1.00 0.00 C ATOM 677 O TRP A 47 0.347 5.360 6.575 1.00 0.00 O ATOM 678 CB TRP A 47 -2.300 3.433 6.021 1.00 0.00 C ATOM 679 CG TRP A 47 -3.708 2.975 6.251 1.00 0.00 C ATOM 680 CD1 TRP A 47 -4.685 3.639 6.937 1.00 0.00 C ATOM 681 CD2 TRP A 47 -4.296 1.750 5.797 1.00 0.00 C ATOM 682 NE1 TRP A 47 -5.844 2.901 6.936 1.00 0.00 N ATOM 683 CE2 TRP A 47 -5.632 1.739 6.243 1.00 0.00 C ATOM 684 CE3 TRP A 47 -3.824 0.664 5.056 1.00 0.00 C ATOM 685 CZ2 TRP A 47 -6.498 0.683 5.972 1.00 0.00 C ATOM 686 CZ3 TRP A 47 -4.685 -0.384 4.788 1.00 0.00 C ATOM 687 CH2 TRP A 47 -6.009 -0.368 5.244 1.00 0.00 C ATOM 0 H TRP A 47 -2.256 6.051 5.826 1.00 0.00 H new ATOM 0 HA TRP A 47 -2.166 4.115 8.055 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -2.232 3.894 5.036 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.640 2.566 6.013 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -4.564 4.602 7.410 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -6.721 3.174 7.380 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -2.805 0.643 4.699 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -7.519 0.693 6.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.330 -1.229 4.217 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -6.657 -1.201 5.017 1.00 0.00 H new ATOM 698 N MET A 48 0.305 3.422 7.717 1.00 0.00 N ATOM 699 CA MET A 48 1.757 3.319 7.810 1.00 0.00 C ATOM 700 C MET A 48 2.245 1.990 7.243 1.00 0.00 C ATOM 701 O MET A 48 1.526 0.992 7.267 1.00 0.00 O ATOM 702 CB MET A 48 2.207 3.462 9.265 1.00 0.00 C ATOM 703 CG MET A 48 3.712 3.356 9.449 1.00 0.00 C ATOM 704 SD MET A 48 4.225 3.635 11.155 1.00 0.00 S ATOM 705 CE MET A 48 4.377 5.419 11.175 1.00 0.00 C ATOM 0 H MET A 48 -0.202 2.655 8.159 1.00 0.00 H new ATOM 0 HA MET A 48 2.192 4.127 7.221 1.00 0.00 H new ATOM 0 HB2 MET A 48 1.869 4.425 9.648 1.00 0.00 H new ATOM 0 HB3 MET A 48 1.721 2.692 9.864 1.00 0.00 H new ATOM 0 HG2 MET A 48 4.044 2.368 9.131 1.00 0.00 H new ATOM 0 HG3 MET A 48 4.205 4.082 8.802 1.00 0.00 H new ATOM 0 HE1 MET A 48 4.689 5.747 12.167 1.00 0.00 H new ATOM 0 HE2 MET A 48 5.120 5.729 10.440 1.00 0.00 H new ATOM 0 HE3 MET A 48 3.415 5.869 10.930 1.00 0.00 H new ATOM 715 N GLY A 49 3.473 1.985 6.731 1.00 0.00 N ATOM 716 CA GLY A 49 4.035 0.774 6.165 1.00 0.00 C ATOM 717 C GLY A 49 5.490 0.938 5.772 1.00 0.00 C ATOM 718 O GLY A 49 5.993 2.059 5.681 1.00 0.00 O ATOM 0 H GLY A 49 4.088 2.798 6.699 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.947 -0.036 6.888 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.456 0.484 5.289 1.00 0.00 H new ATOM 722 N LEU A 50 6.169 -0.180 5.540 1.00 0.00 N ATOM 723 CA LEU A 50 7.576 -0.155 5.157 1.00 0.00 C ATOM 724 C LEU A 50 7.739 -0.433 3.666 1.00 0.00 C ATOM 725 O LEU A 50 7.099 -1.331 3.117 1.00 0.00 O ATOM 726 CB LEU A 50 8.364 -1.184 5.968 1.00 0.00 C ATOM 727 CG LEU A 50 9.885 -1.142 5.810 1.00 0.00 C ATOM 728 CD1 LEU A 50 10.454 0.109 6.460 1.00 0.00 C ATOM 729 CD2 LEU A 50 10.518 -2.390 6.407 1.00 0.00 C ATOM 0 H LEU A 50 5.768 -1.115 5.610 1.00 0.00 H new ATOM 0 HA LEU A 50 7.967 0.841 5.367 1.00 0.00 H new ATOM 0 HB2 LEU A 50 8.124 -1.046 7.022 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.017 -2.179 5.690 1.00 0.00 H new ATOM 0 HG LEU A 50 10.120 -1.113 4.746 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.537 0.122 6.338 1.00 0.00 H new ATOM 0 HD12 LEU A 50 10.025 0.992 5.987 1.00 0.00 H new ATOM 0 HD13 LEU A 50 10.209 0.111 7.522 1.00 0.00 H new ATOM 0 HD21 LEU A 50 11.600 -2.343 6.285 1.00 0.00 H new ATOM 0 HD22 LEU A 50 10.274 -2.450 7.468 1.00 0.00 H new ATOM 0 HD23 LEU A 50 10.134 -3.273 5.896 1.00 0.00 H new ATOM 741 N LEU A 51 8.600 0.342 3.015 1.00 0.00 N ATOM 742 CA LEU A 51 8.850 0.178 1.587 1.00 0.00 C ATOM 743 C LEU A 51 10.291 0.538 1.242 1.00 0.00 C ATOM 744 O LEU A 51 10.735 1.660 1.481 1.00 0.00 O ATOM 745 CB LEU A 51 7.886 1.048 0.778 1.00 0.00 C ATOM 746 CG LEU A 51 8.237 1.245 -0.697 1.00 0.00 C ATOM 747 CD1 LEU A 51 8.145 -0.074 -1.448 1.00 0.00 C ATOM 748 CD2 LEU A 51 7.324 2.285 -1.328 1.00 0.00 C ATOM 0 H LEU A 51 9.137 1.090 3.454 1.00 0.00 H new ATOM 0 HA LEU A 51 8.686 -0.869 1.332 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.891 0.606 0.838 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.828 2.028 1.251 1.00 0.00 H new ATOM 0 HG LEU A 51 9.264 1.605 -0.762 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.398 0.086 -2.496 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.841 -0.790 -1.012 1.00 0.00 H new ATOM 0 HD13 LEU A 51 7.130 -0.464 -1.375 1.00 0.00 H new ATOM 0 HD21 LEU A 51 7.588 2.412 -2.378 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.288 1.954 -1.252 1.00 0.00 H new ATOM 0 HD23 LEU A 51 7.440 3.235 -0.807 1.00 0.00 H new ATOM 760 N ASN A 52 11.016 -0.421 0.675 1.00 0.00 N ATOM 761 CA ASN A 52 12.406 -0.204 0.294 1.00 0.00 C ATOM 762 C ASN A 52 13.242 0.212 1.501 1.00 0.00 C ATOM 763 O ASN A 52 14.121 1.067 1.395 1.00 0.00 O ATOM 764 CB ASN A 52 12.498 0.865 -0.797 1.00 0.00 C ATOM 765 CG ASN A 52 12.175 0.316 -2.173 1.00 0.00 C ATOM 766 OD1 ASN A 52 12.905 -0.519 -2.707 1.00 0.00 O ATOM 767 ND2 ASN A 52 11.076 0.784 -2.754 1.00 0.00 N ATOM 0 H ASN A 52 10.663 -1.356 0.469 1.00 0.00 H new ATOM 0 HA ASN A 52 12.801 -1.143 -0.094 1.00 0.00 H new ATOM 0 HB2 ASN A 52 11.812 1.679 -0.563 1.00 0.00 H new ATOM 0 HB3 ASN A 52 13.503 1.288 -0.804 1.00 0.00 H new ATOM 0 HD21 ASN A 52 10.808 0.451 -3.680 1.00 0.00 H new ATOM 0 HD22 ASN A 52 10.500 1.476 -2.274 1.00 0.00 H new ATOM 774 N ASN A 53 12.962 -0.398 2.647 1.00 0.00 N ATOM 775 CA ASN A 53 13.687 -0.092 3.874 1.00 0.00 C ATOM 776 C ASN A 53 13.385 1.328 4.345 1.00 0.00 C ATOM 777 O ASN A 53 14.265 2.029 4.844 1.00 0.00 O ATOM 778 CB ASN A 53 15.192 -0.259 3.657 1.00 0.00 C ATOM 779 CG ASN A 53 15.933 -0.562 4.945 1.00 0.00 C ATOM 780 OD1 ASN A 53 16.047 -1.719 5.351 1.00 0.00 O ATOM 781 ND2 ASN A 53 16.439 0.479 5.596 1.00 0.00 N ATOM 0 H ASN A 53 12.237 -1.108 2.752 1.00 0.00 H new ATOM 0 HA ASN A 53 13.358 -0.789 4.644 1.00 0.00 H new ATOM 0 HB2 ASN A 53 15.366 -1.064 2.943 1.00 0.00 H new ATOM 0 HB3 ASN A 53 15.596 0.652 3.215 1.00 0.00 H new ATOM 0 HD21 ASN A 53 16.946 0.337 6.469 1.00 0.00 H new ATOM 0 HD22 ASN A 53 16.320 1.421 5.223 1.00 0.00 H new ATOM 788 N LYS A 54 12.134 1.745 4.182 1.00 0.00 N ATOM 789 CA LYS A 54 11.713 3.080 4.592 1.00 0.00 C ATOM 790 C LYS A 54 10.237 3.090 4.979 1.00 0.00 C ATOM 791 O LYS A 54 9.365 2.840 4.147 1.00 0.00 O ATOM 792 CB LYS A 54 11.962 4.083 3.464 1.00 0.00 C ATOM 793 CG LYS A 54 11.676 5.523 3.856 1.00 0.00 C ATOM 794 CD LYS A 54 11.466 6.402 2.635 1.00 0.00 C ATOM 795 CE LYS A 54 12.777 6.995 2.143 1.00 0.00 C ATOM 796 NZ LYS A 54 12.646 7.573 0.777 1.00 0.00 N ATOM 0 H LYS A 54 11.394 1.178 3.769 1.00 0.00 H new ATOM 0 HA LYS A 54 12.301 3.368 5.463 1.00 0.00 H new ATOM 0 HB2 LYS A 54 13.000 4.003 3.140 1.00 0.00 H new ATOM 0 HB3 LYS A 54 11.340 3.818 2.609 1.00 0.00 H new ATOM 0 HG2 LYS A 54 10.789 5.560 4.489 1.00 0.00 H new ATOM 0 HG3 LYS A 54 12.505 5.912 4.447 1.00 0.00 H new ATOM 0 HD2 LYS A 54 11.009 5.816 1.838 1.00 0.00 H new ATOM 0 HD3 LYS A 54 10.771 7.205 2.879 1.00 0.00 H new ATOM 0 HE2 LYS A 54 13.108 7.770 2.835 1.00 0.00 H new ATOM 0 HE3 LYS A 54 13.546 6.222 2.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 13.561 7.967 0.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 12.355 6.829 0.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 11.930 8.328 0.787 1.00 0.00 H new ATOM 810 N VAL A 55 9.965 3.381 6.247 1.00 0.00 N ATOM 811 CA VAL A 55 8.595 3.427 6.743 1.00 0.00 C ATOM 812 C VAL A 55 8.172 4.857 7.059 1.00 0.00 C ATOM 813 O VAL A 55 8.806 5.540 7.863 1.00 0.00 O ATOM 814 CB VAL A 55 8.427 2.562 8.007 1.00 0.00 C ATOM 815 CG1 VAL A 55 9.598 2.770 8.956 1.00 0.00 C ATOM 816 CG2 VAL A 55 7.109 2.878 8.697 1.00 0.00 C ATOM 0 H VAL A 55 10.675 3.588 6.949 1.00 0.00 H new ATOM 0 HA VAL A 55 7.959 3.030 5.952 1.00 0.00 H new ATOM 0 HB VAL A 55 8.413 1.513 7.709 1.00 0.00 H new ATOM 0 HG11 VAL A 55 9.462 2.151 9.843 1.00 0.00 H new ATOM 0 HG12 VAL A 55 10.525 2.490 8.457 1.00 0.00 H new ATOM 0 HG13 VAL A 55 9.647 3.819 9.249 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.007 2.258 9.588 1.00 0.00 H new ATOM 0 HG22 VAL A 55 7.091 3.930 8.983 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.283 2.673 8.016 1.00 0.00 H new ATOM 826 N GLY A 56 7.095 5.304 6.421 1.00 0.00 N ATOM 827 CA GLY A 56 6.604 6.652 6.648 1.00 0.00 C ATOM 828 C GLY A 56 5.092 6.714 6.717 1.00 0.00 C ATOM 829 O GLY A 56 4.482 6.187 7.648 1.00 0.00 O ATOM 0 H GLY A 56 6.553 4.758 5.751 1.00 0.00 H new ATOM 0 HA2 GLY A 56 7.023 7.036 7.578 1.00 0.00 H new ATOM 0 HA3 GLY A 56 6.955 7.303 5.847 1.00 0.00 H new ATOM 833 N THR A 57 4.482 7.362 5.729 1.00 0.00 N ATOM 834 CA THR A 57 3.031 7.495 5.682 1.00 0.00 C ATOM 835 C THR A 57 2.515 7.390 4.251 1.00 0.00 C ATOM 836 O THR A 57 3.234 7.690 3.298 1.00 0.00 O ATOM 837 CB THR A 57 2.570 8.835 6.285 1.00 0.00 C ATOM 838 OG1 THR A 57 3.296 9.916 5.690 1.00 0.00 O ATOM 839 CG2 THR A 57 2.775 8.849 7.792 1.00 0.00 C ATOM 0 H THR A 57 4.971 7.803 4.950 1.00 0.00 H new ATOM 0 HA THR A 57 2.619 6.678 6.274 1.00 0.00 H new ATOM 0 HB THR A 57 1.507 8.955 6.077 1.00 0.00 H new ATOM 0 HG1 THR A 57 2.996 10.764 6.078 1.00 0.00 H new ATOM 0 HG21 THR A 57 2.442 9.805 8.196 1.00 0.00 H new ATOM 0 HG22 THR A 57 2.198 8.043 8.245 1.00 0.00 H new ATOM 0 HG23 THR A 57 3.832 8.709 8.017 1.00 0.00 H new ATOM 847 N PHE A 58 1.265 6.963 4.108 1.00 0.00 N ATOM 848 CA PHE A 58 0.653 6.818 2.792 1.00 0.00 C ATOM 849 C PHE A 58 -0.866 6.724 2.907 1.00 0.00 C ATOM 850 O PHE A 58 -1.404 6.465 3.983 1.00 0.00 O ATOM 851 CB PHE A 58 1.200 5.576 2.085 1.00 0.00 C ATOM 852 CG PHE A 58 0.835 4.289 2.767 1.00 0.00 C ATOM 853 CD1 PHE A 58 -0.407 3.709 2.562 1.00 0.00 C ATOM 854 CD2 PHE A 58 1.734 3.657 3.611 1.00 0.00 C ATOM 855 CE1 PHE A 58 -0.745 2.525 3.189 1.00 0.00 C ATOM 856 CE2 PHE A 58 1.401 2.472 4.240 1.00 0.00 C ATOM 857 CZ PHE A 58 0.160 1.905 4.028 1.00 0.00 C ATOM 0 H PHE A 58 0.656 6.711 4.887 1.00 0.00 H new ATOM 0 HA PHE A 58 0.902 7.701 2.204 1.00 0.00 H new ATOM 0 HB2 PHE A 58 0.824 5.555 1.062 1.00 0.00 H new ATOM 0 HB3 PHE A 58 2.286 5.651 2.024 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -1.118 4.188 1.905 1.00 0.00 H new ATOM 0 HD2 PHE A 58 2.707 4.095 3.779 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -1.717 2.084 3.023 1.00 0.00 H new ATOM 0 HE2 PHE A 58 2.111 1.990 4.896 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.102 0.979 4.517 1.00 0.00 H new ATOM 867 N LYS A 59 -1.551 6.937 1.789 1.00 0.00 N ATOM 868 CA LYS A 59 -3.008 6.876 1.761 1.00 0.00 C ATOM 869 C LYS A 59 -3.487 5.474 1.398 1.00 0.00 C ATOM 870 O LYS A 59 -2.848 4.772 0.614 1.00 0.00 O ATOM 871 CB LYS A 59 -3.562 7.891 0.759 1.00 0.00 C ATOM 872 CG LYS A 59 -3.249 9.333 1.117 1.00 0.00 C ATOM 873 CD LYS A 59 -4.334 9.939 1.991 1.00 0.00 C ATOM 874 CE LYS A 59 -4.373 11.454 1.861 1.00 0.00 C ATOM 875 NZ LYS A 59 -5.267 11.892 0.754 1.00 0.00 N ATOM 0 H LYS A 59 -1.121 7.154 0.890 1.00 0.00 H new ATOM 0 HA LYS A 59 -3.376 7.120 2.757 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -3.154 7.674 -0.228 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.643 7.769 0.691 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -2.293 9.380 1.638 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -3.145 9.921 0.205 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -5.302 9.524 1.711 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -4.159 9.666 3.032 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -4.716 11.890 2.799 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -3.365 11.830 1.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -5.267 12.930 0.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -4.926 11.496 -0.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -6.234 11.555 0.935 1.00 0.00 H new ATOM 889 N PHE A 60 -4.617 5.073 1.971 1.00 0.00 N ATOM 890 CA PHE A 60 -5.182 3.754 1.708 1.00 0.00 C ATOM 891 C PHE A 60 -6.021 3.767 0.433 1.00 0.00 C ATOM 892 O PHE A 60 -6.293 2.720 -0.153 1.00 0.00 O ATOM 893 CB PHE A 60 -6.038 3.297 2.891 1.00 0.00 C ATOM 894 CG PHE A 60 -6.892 4.388 3.470 1.00 0.00 C ATOM 895 CD1 PHE A 60 -8.114 4.707 2.899 1.00 0.00 C ATOM 896 CD2 PHE A 60 -6.473 5.097 4.584 1.00 0.00 C ATOM 897 CE1 PHE A 60 -8.903 5.710 3.429 1.00 0.00 C ATOM 898 CE2 PHE A 60 -7.258 6.101 5.120 1.00 0.00 C ATOM 899 CZ PHE A 60 -8.474 6.409 4.540 1.00 0.00 C ATOM 0 H PHE A 60 -5.160 5.642 2.620 1.00 0.00 H new ATOM 0 HA PHE A 60 -4.358 3.053 1.573 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -6.679 2.477 2.569 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -5.386 2.905 3.671 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -8.454 4.165 2.029 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -5.522 4.863 5.039 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -9.854 5.947 2.975 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -6.921 6.644 5.991 1.00 0.00 H new ATOM 0 HZ PHE A 60 -9.088 7.195 4.955 1.00 0.00 H new ATOM 909 N ILE A 61 -6.427 4.960 0.012 1.00 0.00 N ATOM 910 CA ILE A 61 -7.234 5.110 -1.193 1.00 0.00 C ATOM 911 C ILE A 61 -6.396 4.889 -2.447 1.00 0.00 C ATOM 912 O ILE A 61 -6.932 4.719 -3.543 1.00 0.00 O ATOM 913 CB ILE A 61 -7.887 6.503 -1.263 1.00 0.00 C ATOM 914 CG1 ILE A 61 -6.820 7.595 -1.168 1.00 0.00 C ATOM 915 CG2 ILE A 61 -8.917 6.662 -0.155 1.00 0.00 C ATOM 916 CD1 ILE A 61 -7.339 8.977 -1.499 1.00 0.00 C ATOM 0 H ILE A 61 -6.211 5.836 0.487 1.00 0.00 H new ATOM 0 HA ILE A 61 -8.017 4.353 -1.145 1.00 0.00 H new ATOM 0 HB ILE A 61 -8.397 6.602 -2.221 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -6.408 7.602 -0.159 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -6.001 7.351 -1.845 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -9.369 7.652 -0.218 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -9.690 5.902 -0.265 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -8.430 6.547 0.813 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -6.529 9.701 -1.411 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -7.725 8.986 -2.518 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -8.138 9.241 -0.806 1.00 0.00 H new ATOM 928 N TYR A 62 -5.078 4.891 -2.279 1.00 0.00 N ATOM 929 CA TYR A 62 -4.165 4.692 -3.398 1.00 0.00 C ATOM 930 C TYR A 62 -3.560 3.292 -3.365 1.00 0.00 C ATOM 931 O TYR A 62 -2.722 2.945 -4.197 1.00 0.00 O ATOM 932 CB TYR A 62 -3.052 5.741 -3.368 1.00 0.00 C ATOM 933 CG TYR A 62 -3.527 7.137 -3.704 1.00 0.00 C ATOM 934 CD1 TYR A 62 -4.360 7.366 -4.792 1.00 0.00 C ATOM 935 CD2 TYR A 62 -3.143 8.227 -2.932 1.00 0.00 C ATOM 936 CE1 TYR A 62 -4.795 8.640 -5.103 1.00 0.00 C ATOM 937 CE2 TYR A 62 -3.575 9.504 -3.234 1.00 0.00 C ATOM 938 CZ TYR A 62 -4.400 9.705 -4.321 1.00 0.00 C ATOM 939 OH TYR A 62 -4.833 10.975 -4.626 1.00 0.00 O ATOM 0 H TYR A 62 -4.618 5.028 -1.379 1.00 0.00 H new ATOM 0 HA TYR A 62 -4.734 4.801 -4.322 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -2.598 5.749 -2.377 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -2.272 5.452 -4.073 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -4.673 6.534 -5.405 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -2.496 8.073 -2.081 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -5.441 8.801 -5.954 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -3.269 10.340 -2.623 1.00 0.00 H new ATOM 0 HH TYR A 62 -4.466 11.611 -3.977 1.00 0.00 H new ATOM 949 N VAL A 63 -3.992 2.491 -2.396 1.00 0.00 N ATOM 950 CA VAL A 63 -3.496 1.127 -2.253 1.00 0.00 C ATOM 951 C VAL A 63 -4.632 0.158 -1.949 1.00 0.00 C ATOM 952 O VAL A 63 -5.641 0.535 -1.354 1.00 0.00 O ATOM 953 CB VAL A 63 -2.439 1.028 -1.137 1.00 0.00 C ATOM 954 CG1 VAL A 63 -1.352 2.074 -1.336 1.00 0.00 C ATOM 955 CG2 VAL A 63 -3.091 1.179 0.229 1.00 0.00 C ATOM 0 H VAL A 63 -4.684 2.763 -1.698 1.00 0.00 H new ATOM 0 HA VAL A 63 -3.036 0.856 -3.204 1.00 0.00 H new ATOM 0 HB VAL A 63 -1.975 0.043 -1.186 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -0.614 1.989 -0.538 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -0.866 1.915 -2.298 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -1.796 3.069 -1.314 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -2.330 1.106 1.006 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -3.583 2.150 0.292 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -3.829 0.389 0.369 1.00 0.00 H new ATOM 965 N ASP A 64 -4.461 -1.094 -2.362 1.00 0.00 N ATOM 966 CA ASP A 64 -5.472 -2.119 -2.132 1.00 0.00 C ATOM 967 C ASP A 64 -4.929 -3.227 -1.235 1.00 0.00 C ATOM 968 O ASP A 64 -3.934 -3.874 -1.563 1.00 0.00 O ATOM 969 CB ASP A 64 -5.943 -2.708 -3.463 1.00 0.00 C ATOM 970 CG ASP A 64 -7.038 -1.881 -4.108 1.00 0.00 C ATOM 971 OD1 ASP A 64 -8.050 -1.604 -3.430 1.00 0.00 O ATOM 972 OD2 ASP A 64 -6.882 -1.510 -5.290 1.00 0.00 O ATOM 0 H ASP A 64 -3.632 -1.423 -2.857 1.00 0.00 H new ATOM 0 HA ASP A 64 -6.319 -1.652 -1.629 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -5.096 -2.779 -4.145 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -6.307 -3.722 -3.299 1.00 0.00 H new ATOM 977 N VAL A 65 -5.588 -3.439 -0.101 1.00 0.00 N ATOM 978 CA VAL A 65 -5.172 -4.469 0.844 1.00 0.00 C ATOM 979 C VAL A 65 -5.516 -5.861 0.328 1.00 0.00 C ATOM 980 O VAL A 65 -6.682 -6.258 0.311 1.00 0.00 O ATOM 981 CB VAL A 65 -5.831 -4.267 2.221 1.00 0.00 C ATOM 982 CG1 VAL A 65 -5.382 -5.347 3.193 1.00 0.00 C ATOM 983 CG2 VAL A 65 -5.513 -2.882 2.766 1.00 0.00 C ATOM 0 H VAL A 65 -6.412 -2.911 0.186 1.00 0.00 H new ATOM 0 HA VAL A 65 -4.091 -4.381 0.950 1.00 0.00 H new ATOM 0 HB VAL A 65 -6.912 -4.347 2.102 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -5.858 -5.187 4.160 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -5.666 -6.326 2.806 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -4.299 -5.304 3.310 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -5.987 -2.757 3.740 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -4.434 -2.771 2.871 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.891 -2.125 2.079 1.00 0.00 H new ATOM 993 N LEU A 66 -4.494 -6.599 -0.093 1.00 0.00 N ATOM 994 CA LEU A 66 -4.688 -7.949 -0.611 1.00 0.00 C ATOM 995 C LEU A 66 -4.921 -8.939 0.525 1.00 0.00 C ATOM 996 O LEU A 66 -4.182 -8.956 1.509 1.00 0.00 O ATOM 997 CB LEU A 66 -3.474 -8.379 -1.436 1.00 0.00 C ATOM 998 CG LEU A 66 -3.016 -7.398 -2.517 1.00 0.00 C ATOM 999 CD1 LEU A 66 -1.529 -7.564 -2.792 1.00 0.00 C ATOM 1000 CD2 LEU A 66 -3.821 -7.596 -3.793 1.00 0.00 C ATOM 0 H LEU A 66 -3.523 -6.285 -0.086 1.00 0.00 H new ATOM 0 HA LEU A 66 -5.571 -7.943 -1.251 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -2.641 -8.554 -0.755 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -3.702 -9.333 -1.912 1.00 0.00 H new ATOM 0 HG LEU A 66 -3.188 -6.384 -2.157 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -1.221 -6.858 -3.563 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -0.966 -7.372 -1.878 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -1.333 -8.581 -3.131 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -3.481 -6.890 -4.551 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -3.681 -8.614 -4.157 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -4.878 -7.426 -3.587 1.00 0.00 H new