USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=13 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 HD1:sc= -3.56 K(o=-2.3,f=-7.5!) USER MOD Set 1.2: A 16 THR OG1 : rot 56:sc= 1.22 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 39:sc= -0.957 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 151:sc= -0.371 (180deg=-1.62!) 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+ 180:sc= 0 (180deg=0) 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= -0.42 X(o=-0.42,f=-0.38) USER MOD Single : A 53 ASN : amide:sc= -0.301 X(o=-0.3,f=-0.31) USER MOD Single : A 54 LYS NZ :NH3+ 168:sc= 0.107 (180deg=-0.21) USER MOD Single : A 57 THR OG1 : rot -123:sc= 0.0961 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 4.287 -8.427 10.042 1.00 0.00 N ATOM 67 CA PHE A 8 3.451 -7.314 9.607 1.00 0.00 C ATOM 68 C PHE A 8 2.008 -7.765 9.402 1.00 0.00 C ATOM 69 O PHE A 8 1.754 -8.861 8.900 1.00 0.00 O ATOM 70 CB PHE A 8 3.999 -6.714 8.311 1.00 0.00 C ATOM 71 CG PHE A 8 5.407 -6.206 8.434 1.00 0.00 C ATOM 72 CD1 PHE A 8 6.484 -7.058 8.243 1.00 0.00 C ATOM 73 CD2 PHE A 8 5.655 -4.878 8.739 1.00 0.00 C ATOM 74 CE1 PHE A 8 7.780 -6.594 8.356 1.00 0.00 C ATOM 75 CE2 PHE A 8 6.950 -4.407 8.853 1.00 0.00 C ATOM 76 CZ PHE A 8 8.014 -5.267 8.660 1.00 0.00 C ATOM 0 HA PHE A 8 3.467 -6.553 10.387 1.00 0.00 H new ATOM 0 HB2 PHE A 8 3.961 -7.469 7.526 1.00 0.00 H new ATOM 0 HB3 PHE A 8 3.352 -5.895 7.997 1.00 0.00 H new ATOM 0 HD1 PHE A 8 6.308 -8.096 8.003 1.00 0.00 H new ATOM 0 HD2 PHE A 8 4.826 -4.202 8.890 1.00 0.00 H new ATOM 0 HE1 PHE A 8 8.610 -7.268 8.207 1.00 0.00 H new ATOM 0 HE2 PHE A 8 7.129 -3.369 9.092 1.00 0.00 H new ATOM 0 HZ PHE A 8 9.027 -4.902 8.747 1.00 0.00 H new ATOM 86 N CYS A 9 1.067 -6.913 9.793 1.00 0.00 N ATOM 87 CA CYS A 9 -0.352 -7.224 9.654 1.00 0.00 C ATOM 88 C CYS A 9 -0.659 -7.745 8.254 1.00 0.00 C ATOM 89 O CYS A 9 -1.294 -8.787 8.094 1.00 0.00 O ATOM 90 CB CYS A 9 -1.198 -5.984 9.947 1.00 0.00 C ATOM 91 SG CYS A 9 -1.462 -5.670 11.708 1.00 0.00 S ATOM 0 H CYS A 9 1.260 -6.002 10.209 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.601 -8.003 10.375 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.715 -5.114 9.502 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.167 -6.095 9.459 1.00 0.00 H new ATOM 0 HG CYS A 9 -2.186 -4.600 11.854 1.00 0.00 H new ATOM 97 N GLY A 10 -0.205 -7.012 7.242 1.00 0.00 N ATOM 98 CA GLY A 10 -0.443 -7.415 5.868 1.00 0.00 C ATOM 99 C GLY A 10 0.258 -6.515 4.870 1.00 0.00 C ATOM 100 O GLY A 10 1.105 -5.704 5.244 1.00 0.00 O ATOM 0 H GLY A 10 0.323 -6.146 7.349 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.102 -8.441 5.729 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.515 -7.406 5.670 1.00 0.00 H new ATOM 104 N ARG A 11 -0.095 -6.659 3.597 1.00 0.00 N ATOM 105 CA ARG A 11 0.509 -5.854 2.541 1.00 0.00 C ATOM 106 C ARG A 11 -0.554 -5.345 1.571 1.00 0.00 C ATOM 107 O ARG A 11 -1.678 -5.845 1.548 1.00 0.00 O ATOM 108 CB ARG A 11 1.557 -6.671 1.784 1.00 0.00 C ATOM 109 CG ARG A 11 0.986 -7.891 1.080 1.00 0.00 C ATOM 110 CD ARG A 11 1.961 -8.451 0.056 1.00 0.00 C ATOM 111 NE ARG A 11 1.559 -9.773 -0.418 1.00 0.00 N ATOM 112 CZ ARG A 11 1.658 -10.877 0.314 1.00 0.00 C ATOM 113 NH1 ARG A 11 2.143 -10.819 1.546 1.00 0.00 N ATOM 114 NH2 ARG A 11 1.271 -12.043 -0.188 1.00 0.00 N ATOM 0 H ARG A 11 -0.796 -7.325 3.272 1.00 0.00 H new ATOM 0 HA ARG A 11 0.994 -4.995 3.005 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.042 -6.031 1.047 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.329 -6.993 2.483 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.749 -8.659 1.816 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.052 -7.623 0.586 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.029 -7.768 -0.791 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.956 -8.511 0.498 1.00 0.00 H new ATOM 0 HE ARG A 11 1.182 -9.853 -1.362 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.442 -9.925 1.935 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.218 -11.669 2.105 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.898 -12.091 -1.136 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.347 -12.891 0.374 1.00 0.00 H new ATOM 128 N ALA A 12 -0.189 -4.347 0.773 1.00 0.00 N ATOM 129 CA ALA A 12 -1.109 -3.772 -0.200 1.00 0.00 C ATOM 130 C ALA A 12 -0.388 -3.418 -1.496 1.00 0.00 C ATOM 131 O ALA A 12 0.791 -3.062 -1.484 1.00 0.00 O ATOM 132 CB ALA A 12 -1.789 -2.541 0.381 1.00 0.00 C ATOM 0 H ALA A 12 0.737 -3.920 0.781 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.868 -4.519 -0.431 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.473 -2.121 -0.356 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.346 -2.821 1.275 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.035 -1.798 0.641 1.00 0.00 H new ATOM 138 N ARG A 13 -1.102 -3.519 -2.612 1.00 0.00 N ATOM 139 CA ARG A 13 -0.529 -3.211 -3.917 1.00 0.00 C ATOM 140 C ARG A 13 -0.874 -1.786 -4.340 1.00 0.00 C ATOM 141 O ARG A 13 -2.038 -1.386 -4.318 1.00 0.00 O ATOM 142 CB ARG A 13 -1.035 -4.203 -4.966 1.00 0.00 C ATOM 143 CG ARG A 13 -0.085 -4.385 -6.139 1.00 0.00 C ATOM 144 CD ARG A 13 -0.197 -5.779 -6.735 1.00 0.00 C ATOM 145 NE ARG A 13 0.613 -5.926 -7.941 1.00 0.00 N ATOM 146 CZ ARG A 13 0.247 -5.467 -9.133 1.00 0.00 C ATOM 147 NH1 ARG A 13 -0.910 -4.835 -9.276 1.00 0.00 N ATOM 148 NH2 ARG A 13 1.039 -5.638 -10.184 1.00 0.00 N ATOM 0 H ARG A 13 -2.079 -3.812 -2.639 1.00 0.00 H new ATOM 0 HA ARG A 13 0.555 -3.296 -3.839 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.201 -5.169 -4.490 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.000 -3.862 -5.340 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.305 -3.642 -6.905 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.939 -4.210 -5.810 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.117 -6.516 -5.995 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.240 -5.989 -6.971 1.00 0.00 H new ATOM 0 HE ARG A 13 1.509 -6.407 -7.864 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.521 -4.701 -8.470 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.189 -4.483 -10.192 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.930 -6.122 -10.077 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.756 -5.285 -11.098 1.00 0.00 H new ATOM 162 N VAL A 14 0.145 -1.025 -4.725 1.00 0.00 N ATOM 163 CA VAL A 14 -0.050 0.354 -5.154 1.00 0.00 C ATOM 164 C VAL A 14 -0.552 0.417 -6.592 1.00 0.00 C ATOM 165 O VAL A 14 0.184 0.115 -7.532 1.00 0.00 O ATOM 166 CB VAL A 14 1.254 1.167 -5.041 1.00 0.00 C ATOM 167 CG1 VAL A 14 1.031 2.601 -5.497 1.00 0.00 C ATOM 168 CG2 VAL A 14 1.784 1.128 -3.616 1.00 0.00 C ATOM 0 H VAL A 14 1.115 -1.341 -4.749 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.799 0.788 -4.492 1.00 0.00 H new ATOM 0 HB VAL A 14 2.001 0.716 -5.694 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.963 3.160 -5.410 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.701 2.605 -6.536 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.269 3.067 -4.872 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.705 1.707 -3.554 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.042 1.553 -2.940 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.985 0.095 -3.331 1.00 0.00 H new ATOM 178 N HIS A 15 -1.811 0.812 -6.756 1.00 0.00 N ATOM 179 CA HIS A 15 -2.412 0.915 -8.081 1.00 0.00 C ATOM 180 C HIS A 15 -2.292 2.337 -8.623 1.00 0.00 C ATOM 181 O HIS A 15 -2.233 2.548 -9.834 1.00 0.00 O ATOM 182 CB HIS A 15 -3.883 0.500 -8.031 1.00 0.00 C ATOM 183 CG HIS A 15 -4.667 1.200 -6.964 1.00 0.00 C ATOM 184 ND1 HIS A 15 -5.336 2.386 -7.178 1.00 0.00 N ATOM 185 CD2 HIS A 15 -4.888 0.873 -5.669 1.00 0.00 C ATOM 186 CE1 HIS A 15 -5.933 2.760 -6.060 1.00 0.00 C ATOM 187 NE2 HIS A 15 -5.677 1.858 -5.129 1.00 0.00 N ATOM 0 H HIS A 15 -2.434 1.066 -5.989 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.874 0.243 -8.750 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.342 0.702 -8.999 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.943 -0.576 -7.868 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.513 -0.000 -5.156 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -6.529 3.651 -5.929 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.011 1.889 -4.166 1.00 0.00 H new ATOM 195 N THR A 16 -2.256 3.309 -7.717 1.00 0.00 N ATOM 196 CA THR A 16 -2.144 4.710 -8.103 1.00 0.00 C ATOM 197 C THR A 16 -0.796 5.288 -7.691 1.00 0.00 C ATOM 198 O THR A 16 -0.497 5.405 -6.502 1.00 0.00 O ATOM 199 CB THR A 16 -3.267 5.557 -7.476 1.00 0.00 C ATOM 200 OG1 THR A 16 -4.545 5.066 -7.896 1.00 0.00 O ATOM 201 CG2 THR A 16 -3.126 7.020 -7.869 1.00 0.00 C ATOM 0 H THR A 16 -2.303 3.151 -6.710 1.00 0.00 H new ATOM 0 HA THR A 16 -2.235 4.747 -9.189 1.00 0.00 H new ATOM 0 HB THR A 16 -3.187 5.479 -6.392 1.00 0.00 H new ATOM 0 HG1 THR A 16 -4.618 4.114 -7.675 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.930 7.598 -7.414 1.00 0.00 H new ATOM 0 HG22 THR A 16 -2.165 7.399 -7.521 1.00 0.00 H new ATOM 0 HG23 THR A 16 -3.181 7.112 -8.954 1.00 0.00 H new ATOM 209 N ASP A 17 0.015 5.650 -8.679 1.00 0.00 N ATOM 210 CA ASP A 17 1.332 6.218 -8.419 1.00 0.00 C ATOM 211 C ASP A 17 1.212 7.579 -7.740 1.00 0.00 C ATOM 212 O ASP A 17 0.461 8.445 -8.190 1.00 0.00 O ATOM 213 CB ASP A 17 2.120 6.353 -9.723 1.00 0.00 C ATOM 214 CG ASP A 17 1.258 6.832 -10.874 1.00 0.00 C ATOM 215 OD1 ASP A 17 1.057 8.058 -10.993 1.00 0.00 O ATOM 216 OD2 ASP A 17 0.783 5.980 -11.654 1.00 0.00 O ATOM 0 H ASP A 17 -0.217 5.560 -9.668 1.00 0.00 H new ATOM 0 HA ASP A 17 1.866 5.543 -7.750 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.944 7.051 -9.575 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.560 5.389 -9.979 1.00 0.00 H new ATOM 221 N PHE A 18 1.956 7.761 -6.654 1.00 0.00 N ATOM 222 CA PHE A 18 1.932 9.016 -5.911 1.00 0.00 C ATOM 223 C PHE A 18 3.348 9.495 -5.607 1.00 0.00 C ATOM 224 O PHE A 18 4.170 8.745 -5.079 1.00 0.00 O ATOM 225 CB PHE A 18 1.147 8.847 -4.609 1.00 0.00 C ATOM 226 CG PHE A 18 1.425 9.922 -3.598 1.00 0.00 C ATOM 227 CD1 PHE A 18 0.794 11.152 -3.683 1.00 0.00 C ATOM 228 CD2 PHE A 18 2.319 9.702 -2.562 1.00 0.00 C ATOM 229 CE1 PHE A 18 1.047 12.143 -2.754 1.00 0.00 C ATOM 230 CE2 PHE A 18 2.576 10.690 -1.630 1.00 0.00 C ATOM 231 CZ PHE A 18 1.941 11.912 -1.726 1.00 0.00 C ATOM 0 H PHE A 18 2.583 7.055 -6.269 1.00 0.00 H new ATOM 0 HA PHE A 18 1.439 9.766 -6.529 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.081 8.839 -4.835 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.387 7.878 -4.172 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.096 11.339 -4.485 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.820 8.749 -2.482 1.00 0.00 H new ATOM 0 HE1 PHE A 18 0.547 13.097 -2.831 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.274 10.506 -0.827 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.142 12.685 -1.000 1.00 0.00 H new ATOM 241 N THR A 19 3.626 10.751 -5.943 1.00 0.00 N ATOM 242 CA THR A 19 4.943 11.331 -5.708 1.00 0.00 C ATOM 243 C THR A 19 4.837 12.636 -4.927 1.00 0.00 C ATOM 244 O THR A 19 4.503 13.688 -5.471 1.00 0.00 O ATOM 245 CB THR A 19 5.684 11.598 -7.032 1.00 0.00 C ATOM 246 OG1 THR A 19 5.749 10.396 -7.808 1.00 0.00 O ATOM 247 CG2 THR A 19 7.090 12.115 -6.770 1.00 0.00 C ATOM 0 H THR A 19 2.957 11.386 -6.379 1.00 0.00 H new ATOM 0 HA THR A 19 5.508 10.605 -5.124 1.00 0.00 H new ATOM 0 HB THR A 19 5.132 12.358 -7.585 1.00 0.00 H new ATOM 0 HG1 THR A 19 6.220 10.574 -8.649 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.594 12.296 -7.719 1.00 0.00 H new ATOM 0 HG22 THR A 19 7.036 13.045 -6.204 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.649 11.375 -6.198 1.00 0.00 H new ATOM 255 N PRO A 20 5.128 12.568 -3.619 1.00 0.00 N ATOM 256 CA PRO A 20 5.073 13.736 -2.735 1.00 0.00 C ATOM 257 C PRO A 20 6.183 14.739 -3.030 1.00 0.00 C ATOM 258 O PRO A 20 6.980 14.545 -3.948 1.00 0.00 O ATOM 259 CB PRO A 20 5.255 13.134 -1.340 1.00 0.00 C ATOM 260 CG PRO A 20 5.998 11.863 -1.569 1.00 0.00 C ATOM 261 CD PRO A 20 5.533 11.347 -2.903 1.00 0.00 C ATOM 0 HA PRO A 20 4.145 14.295 -2.856 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.813 13.807 -0.688 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.294 12.950 -0.860 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.074 12.035 -1.571 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.791 11.142 -0.778 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.328 10.818 -3.429 1.00 0.00 H new ATOM 0 HD3 PRO A 20 4.702 10.649 -2.797 1.00 0.00 H new ATOM 269 N SER A 21 6.229 15.812 -2.247 1.00 0.00 N ATOM 270 CA SER A 21 7.240 16.847 -2.427 1.00 0.00 C ATOM 271 C SER A 21 8.644 16.265 -2.296 1.00 0.00 C ATOM 272 O SER A 21 8.849 15.195 -1.722 1.00 0.00 O ATOM 273 CB SER A 21 7.042 17.966 -1.402 1.00 0.00 C ATOM 274 OG SER A 21 6.135 18.943 -1.883 1.00 0.00 O ATOM 0 H SER A 21 5.578 15.987 -1.482 1.00 0.00 H new ATOM 0 HA SER A 21 7.129 17.258 -3.430 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.668 17.546 -0.468 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.001 18.434 -1.180 1.00 0.00 H new ATOM 0 HG SER A 21 6.024 19.646 -1.209 1.00 0.00 H new ATOM 280 N PRO A 22 9.636 16.984 -2.841 1.00 0.00 N ATOM 281 CA PRO A 22 11.038 16.560 -2.799 1.00 0.00 C ATOM 282 C PRO A 22 11.624 16.636 -1.393 1.00 0.00 C ATOM 283 O PRO A 22 12.475 15.827 -1.020 1.00 0.00 O ATOM 284 CB PRO A 22 11.739 17.557 -3.725 1.00 0.00 C ATOM 285 CG PRO A 22 10.873 18.769 -3.701 1.00 0.00 C ATOM 286 CD PRO A 22 9.464 18.269 -3.541 1.00 0.00 C ATOM 0 HA PRO A 22 11.158 15.520 -3.102 1.00 0.00 H new ATOM 0 HB2 PRO A 22 12.746 17.783 -3.374 1.00 0.00 H new ATOM 0 HB3 PRO A 22 11.835 17.159 -4.735 1.00 0.00 H new ATOM 0 HG2 PRO A 22 11.148 19.429 -2.878 1.00 0.00 H new ATOM 0 HG3 PRO A 22 10.981 19.344 -4.621 1.00 0.00 H new ATOM 0 HD2 PRO A 22 8.854 18.963 -2.963 1.00 0.00 H new ATOM 0 HD3 PRO A 22 8.972 18.139 -4.505 1.00 0.00 H new ATOM 294 N TYR A 23 11.165 17.611 -0.618 1.00 0.00 N ATOM 295 CA TYR A 23 11.645 17.793 0.747 1.00 0.00 C ATOM 296 C TYR A 23 10.988 16.794 1.694 1.00 0.00 C ATOM 297 O TYR A 23 11.607 16.330 2.652 1.00 0.00 O ATOM 298 CB TYR A 23 11.368 19.221 1.221 1.00 0.00 C ATOM 299 CG TYR A 23 12.434 20.212 0.814 1.00 0.00 C ATOM 300 CD1 TYR A 23 12.433 20.783 -0.453 1.00 0.00 C ATOM 301 CD2 TYR A 23 13.442 20.579 1.697 1.00 0.00 C ATOM 302 CE1 TYR A 23 13.406 21.688 -0.829 1.00 0.00 C ATOM 303 CE2 TYR A 23 14.419 21.485 1.330 1.00 0.00 C ATOM 304 CZ TYR A 23 14.396 22.037 0.066 1.00 0.00 C ATOM 305 OH TYR A 23 15.367 22.939 -0.305 1.00 0.00 O ATOM 0 H TYR A 23 10.461 18.288 -0.911 1.00 0.00 H new ATOM 0 HA TYR A 23 12.721 17.617 0.753 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.408 19.548 0.821 1.00 0.00 H new ATOM 0 HB3 TYR A 23 11.278 19.223 2.307 1.00 0.00 H new ATOM 0 HD1 TYR A 23 11.658 20.514 -1.156 1.00 0.00 H new ATOM 0 HD2 TYR A 23 13.462 20.149 2.687 1.00 0.00 H new ATOM 0 HE1 TYR A 23 13.392 22.120 -1.819 1.00 0.00 H new ATOM 0 HE2 TYR A 23 15.196 21.759 2.029 1.00 0.00 H new ATOM 0 HH TYR A 23 15.988 23.077 0.441 1.00 0.00 H new ATOM 315 N ASP A 24 9.730 16.467 1.419 1.00 0.00 N ATOM 316 CA ASP A 24 8.988 15.521 2.244 1.00 0.00 C ATOM 317 C ASP A 24 9.611 14.131 2.172 1.00 0.00 C ATOM 318 O ASP A 24 9.533 13.456 1.145 1.00 0.00 O ATOM 319 CB ASP A 24 7.526 15.462 1.799 1.00 0.00 C ATOM 320 CG ASP A 24 6.701 16.600 2.368 1.00 0.00 C ATOM 321 OD1 ASP A 24 7.186 17.751 2.352 1.00 0.00 O ATOM 322 OD2 ASP A 24 5.570 16.340 2.829 1.00 0.00 O ATOM 0 H ASP A 24 9.203 16.843 0.631 1.00 0.00 H new ATOM 0 HA ASP A 24 9.032 15.865 3.277 1.00 0.00 H new ATOM 0 HB2 ASP A 24 7.479 15.492 0.710 1.00 0.00 H new ATOM 0 HB3 ASP A 24 7.092 14.512 2.111 1.00 0.00 H new ATOM 327 N THR A 25 10.232 13.708 3.269 1.00 0.00 N ATOM 328 CA THR A 25 10.871 12.400 3.329 1.00 0.00 C ATOM 329 C THR A 25 9.892 11.331 3.803 1.00 0.00 C ATOM 330 O THR A 25 9.725 10.298 3.155 1.00 0.00 O ATOM 331 CB THR A 25 12.092 12.414 4.268 1.00 0.00 C ATOM 332 OG1 THR A 25 13.238 12.920 3.574 1.00 0.00 O ATOM 333 CG2 THR A 25 12.387 11.017 4.793 1.00 0.00 C ATOM 0 H THR A 25 10.306 14.253 4.128 1.00 0.00 H new ATOM 0 HA THR A 25 11.202 12.163 2.318 1.00 0.00 H new ATOM 0 HB THR A 25 11.864 13.062 5.114 1.00 0.00 H new ATOM 0 HG1 THR A 25 14.010 12.927 4.178 1.00 0.00 H new ATOM 0 HG21 THR A 25 13.253 11.052 5.454 1.00 0.00 H new ATOM 0 HG22 THR A 25 11.524 10.646 5.346 1.00 0.00 H new ATOM 0 HG23 THR A 25 12.596 10.350 3.956 1.00 0.00 H new ATOM 341 N ASP A 26 9.247 11.588 4.936 1.00 0.00 N ATOM 342 CA ASP A 26 8.282 10.648 5.495 1.00 0.00 C ATOM 343 C ASP A 26 7.397 10.061 4.400 1.00 0.00 C ATOM 344 O ASP A 26 7.266 8.843 4.280 1.00 0.00 O ATOM 345 CB ASP A 26 7.418 11.339 6.551 1.00 0.00 C ATOM 346 CG ASP A 26 6.462 12.348 5.947 1.00 0.00 C ATOM 347 OD1 ASP A 26 6.902 13.146 5.092 1.00 0.00 O ATOM 348 OD2 ASP A 26 5.272 12.339 6.327 1.00 0.00 O ATOM 0 H ASP A 26 9.375 12.438 5.485 1.00 0.00 H new ATOM 0 HA ASP A 26 8.835 9.834 5.965 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.850 10.588 7.100 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.063 11.841 7.272 1.00 0.00 H new ATOM 353 N SER A 27 6.790 10.936 3.605 1.00 0.00 N ATOM 354 CA SER A 27 5.913 10.505 2.522 1.00 0.00 C ATOM 355 C SER A 27 6.657 9.594 1.550 1.00 0.00 C ATOM 356 O SER A 27 7.444 10.058 0.725 1.00 0.00 O ATOM 357 CB SER A 27 5.354 11.718 1.776 1.00 0.00 C ATOM 358 OG SER A 27 6.399 12.518 1.249 1.00 0.00 O ATOM 0 H SER A 27 6.889 11.948 3.690 1.00 0.00 H new ATOM 0 HA SER A 27 5.087 9.944 2.959 1.00 0.00 H new ATOM 0 HB2 SER A 27 4.704 11.384 0.967 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.741 12.314 2.452 1.00 0.00 H new ATOM 0 HG SER A 27 7.114 11.940 0.909 1.00 0.00 H new ATOM 364 N LEU A 28 6.401 8.294 1.654 1.00 0.00 N ATOM 365 CA LEU A 28 7.046 7.316 0.785 1.00 0.00 C ATOM 366 C LEU A 28 6.580 7.479 -0.658 1.00 0.00 C ATOM 367 O LEU A 28 5.436 7.856 -0.914 1.00 0.00 O ATOM 368 CB LEU A 28 6.747 5.897 1.272 1.00 0.00 C ATOM 369 CG LEU A 28 6.972 5.637 2.762 1.00 0.00 C ATOM 370 CD1 LEU A 28 6.520 4.234 3.134 1.00 0.00 C ATOM 371 CD2 LEU A 28 8.436 5.841 3.124 1.00 0.00 C ATOM 0 H LEU A 28 5.752 7.893 2.331 1.00 0.00 H new ATOM 0 HA LEU A 28 8.122 7.487 0.822 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.709 5.665 1.036 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.366 5.202 0.705 1.00 0.00 H new ATOM 0 HG LEU A 28 6.375 6.351 3.329 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.688 4.068 4.198 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.459 4.123 2.913 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.089 3.504 2.558 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.577 5.652 4.188 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.053 5.151 2.548 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.728 6.866 2.896 1.00 0.00 H new ATOM 383 N LYS A 29 7.473 7.191 -1.599 1.00 0.00 N ATOM 384 CA LYS A 29 7.154 7.302 -3.017 1.00 0.00 C ATOM 385 C LYS A 29 6.418 6.060 -3.508 1.00 0.00 C ATOM 386 O LYS A 29 6.977 4.962 -3.527 1.00 0.00 O ATOM 387 CB LYS A 29 8.431 7.508 -3.834 1.00 0.00 C ATOM 388 CG LYS A 29 8.194 8.176 -5.177 1.00 0.00 C ATOM 389 CD LYS A 29 9.485 8.721 -5.765 1.00 0.00 C ATOM 390 CE LYS A 29 9.930 9.988 -5.052 1.00 0.00 C ATOM 391 NZ LYS A 29 11.304 10.399 -5.456 1.00 0.00 N ATOM 0 H LYS A 29 8.424 6.879 -1.405 1.00 0.00 H new ATOM 0 HA LYS A 29 6.502 8.165 -3.150 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.129 8.113 -3.255 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.907 6.541 -3.998 1.00 0.00 H new ATOM 0 HG2 LYS A 29 7.753 7.458 -5.869 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.476 8.988 -5.059 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.268 7.966 -5.690 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.344 8.929 -6.826 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.230 10.794 -5.273 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.901 9.827 -3.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 11.570 11.267 -4.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.976 9.641 -5.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.326 10.577 -6.480 1.00 0.00 H new ATOM 405 N LEU A 30 5.163 6.239 -3.905 1.00 0.00 N ATOM 406 CA LEU A 30 4.351 5.132 -4.398 1.00 0.00 C ATOM 407 C LEU A 30 4.424 5.038 -5.919 1.00 0.00 C ATOM 408 O LEU A 30 4.475 6.054 -6.613 1.00 0.00 O ATOM 409 CB LEU A 30 2.897 5.304 -3.956 1.00 0.00 C ATOM 410 CG LEU A 30 2.670 5.497 -2.456 1.00 0.00 C ATOM 411 CD1 LEU A 30 1.198 5.750 -2.167 1.00 0.00 C ATOM 412 CD2 LEU A 30 3.167 4.286 -1.681 1.00 0.00 C ATOM 0 H LEU A 30 4.686 7.140 -3.895 1.00 0.00 H new ATOM 0 HA LEU A 30 4.746 4.208 -3.976 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.478 6.163 -4.480 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.334 4.428 -4.279 1.00 0.00 H new ATOM 0 HG LEU A 30 3.238 6.369 -2.131 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.056 5.885 -1.095 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.873 6.648 -2.692 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.609 4.898 -2.507 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.997 4.441 -0.616 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.627 3.398 -2.009 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.233 4.150 -1.863 1.00 0.00 H new ATOM 424 N LYS A 31 4.427 3.812 -6.431 1.00 0.00 N ATOM 425 CA LYS A 31 4.490 3.584 -7.870 1.00 0.00 C ATOM 426 C LYS A 31 3.564 2.443 -8.281 1.00 0.00 C ATOM 427 O LYS A 31 3.353 1.497 -7.522 1.00 0.00 O ATOM 428 CB LYS A 31 5.926 3.268 -8.295 1.00 0.00 C ATOM 429 CG LYS A 31 6.729 4.497 -8.684 1.00 0.00 C ATOM 430 CD LYS A 31 6.608 4.795 -10.169 1.00 0.00 C ATOM 431 CE LYS A 31 5.441 5.728 -10.457 1.00 0.00 C ATOM 432 NZ LYS A 31 5.550 7.002 -9.694 1.00 0.00 N ATOM 0 H LYS A 31 4.387 2.961 -5.871 1.00 0.00 H new ATOM 0 HA LYS A 31 4.161 4.494 -8.372 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.434 2.756 -7.477 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.903 2.577 -9.138 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.382 5.356 -8.110 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.777 4.344 -8.427 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.533 5.247 -10.527 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.474 3.863 -10.719 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.405 5.946 -11.524 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.506 5.230 -10.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.086 7.766 -10.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.087 6.893 -8.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.553 7.238 -9.554 1.00 0.00 H new ATOM 446 N LYS A 32 3.016 2.537 -9.487 1.00 0.00 N ATOM 447 CA LYS A 32 2.115 1.512 -10.001 1.00 0.00 C ATOM 448 C LYS A 32 2.792 0.145 -10.006 1.00 0.00 C ATOM 449 O LYS A 32 3.696 -0.108 -10.801 1.00 0.00 O ATOM 450 CB LYS A 32 1.656 1.870 -11.416 1.00 0.00 C ATOM 451 CG LYS A 32 0.387 1.154 -11.844 1.00 0.00 C ATOM 452 CD LYS A 32 0.092 1.373 -13.318 1.00 0.00 C ATOM 453 CE LYS A 32 0.919 0.445 -14.195 1.00 0.00 C ATOM 454 NZ LYS A 32 0.612 0.629 -15.641 1.00 0.00 N ATOM 0 H LYS A 32 3.180 3.313 -10.128 1.00 0.00 H new ATOM 0 HA LYS A 32 1.246 1.466 -9.344 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.493 2.946 -11.475 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.453 1.630 -12.119 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.487 0.087 -11.647 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.452 1.511 -11.247 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.968 1.205 -13.507 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.303 2.409 -13.582 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.979 0.631 -14.022 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.727 -0.590 -13.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.196 -0.021 -16.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.394 0.427 -15.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.820 1.610 -15.918 1.00 0.00 H new ATOM 468 N GLY A 33 2.348 -0.733 -9.112 1.00 0.00 N ATOM 469 CA GLY A 33 2.922 -2.064 -9.031 1.00 0.00 C ATOM 470 C GLY A 33 3.987 -2.172 -7.958 1.00 0.00 C ATOM 471 O GLY A 33 5.066 -2.715 -8.197 1.00 0.00 O ATOM 0 H GLY A 33 1.601 -0.547 -8.442 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.131 -2.786 -8.827 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.354 -2.329 -9.996 1.00 0.00 H new ATOM 475 N ASP A 34 3.686 -1.652 -6.773 1.00 0.00 N ATOM 476 CA ASP A 34 4.626 -1.692 -5.659 1.00 0.00 C ATOM 477 C ASP A 34 3.969 -2.281 -4.415 1.00 0.00 C ATOM 478 O ASP A 34 2.818 -1.974 -4.104 1.00 0.00 O ATOM 479 CB ASP A 34 5.152 -0.288 -5.357 1.00 0.00 C ATOM 480 CG ASP A 34 5.984 0.275 -6.492 1.00 0.00 C ATOM 481 OD1 ASP A 34 5.684 -0.043 -7.662 1.00 0.00 O ATOM 482 OD2 ASP A 34 6.935 1.034 -6.211 1.00 0.00 O ATOM 0 H ASP A 34 2.798 -1.198 -6.559 1.00 0.00 H new ATOM 0 HA ASP A 34 5.462 -2.331 -5.944 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.311 0.378 -5.162 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.754 -0.316 -4.449 1.00 0.00 H new ATOM 487 N ILE A 35 4.709 -3.129 -3.707 1.00 0.00 N ATOM 488 CA ILE A 35 4.198 -3.761 -2.497 1.00 0.00 C ATOM 489 C ILE A 35 4.615 -2.983 -1.253 1.00 0.00 C ATOM 490 O ILE A 35 5.735 -2.479 -1.170 1.00 0.00 O ATOM 491 CB ILE A 35 4.691 -5.214 -2.369 1.00 0.00 C ATOM 492 CG1 ILE A 35 4.241 -6.036 -3.579 1.00 0.00 C ATOM 493 CG2 ILE A 35 4.178 -5.836 -1.079 1.00 0.00 C ATOM 494 CD1 ILE A 35 2.739 -6.089 -3.748 1.00 0.00 C ATOM 0 H ILE A 35 5.663 -3.394 -3.951 1.00 0.00 H new ATOM 0 HA ILE A 35 3.111 -3.761 -2.576 1.00 0.00 H new ATOM 0 HB ILE A 35 5.781 -5.211 -2.340 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.685 -5.614 -4.480 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.624 -7.052 -3.481 1.00 0.00 H new ATOM 0 HG21 ILE A 35 4.535 -6.863 -1.003 1.00 0.00 H new ATOM 0 HG22 ILE A 35 4.543 -5.261 -0.228 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.088 -5.830 -1.081 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.492 -6.688 -4.625 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.289 -6.539 -2.863 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.352 -5.079 -3.878 1.00 0.00 H new ATOM 506 N ILE A 36 3.707 -2.892 -0.287 1.00 0.00 N ATOM 507 CA ILE A 36 3.982 -2.179 0.954 1.00 0.00 C ATOM 508 C ILE A 36 3.540 -2.993 2.166 1.00 0.00 C ATOM 509 O ILE A 36 2.459 -3.584 2.169 1.00 0.00 O ATOM 510 CB ILE A 36 3.276 -0.810 0.985 1.00 0.00 C ATOM 511 CG1 ILE A 36 3.727 0.047 -0.199 1.00 0.00 C ATOM 512 CG2 ILE A 36 3.559 -0.098 2.299 1.00 0.00 C ATOM 513 CD1 ILE A 36 2.804 1.209 -0.491 1.00 0.00 C ATOM 0 H ILE A 36 2.775 -3.303 -0.340 1.00 0.00 H new ATOM 0 HA ILE A 36 5.060 -2.024 0.996 1.00 0.00 H new ATOM 0 HB ILE A 36 2.201 -0.970 0.905 1.00 0.00 H new ATOM 0 HG12 ILE A 36 4.728 0.430 0.001 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.798 -0.582 -1.086 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.053 0.868 2.306 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.194 -0.705 3.128 1.00 0.00 H new ATOM 0 HG23 ILE A 36 4.633 0.054 2.407 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.186 1.772 -1.342 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.807 0.833 -0.722 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.752 1.861 0.381 1.00 0.00 H new ATOM 525 N ASP A 37 4.381 -3.019 3.193 1.00 0.00 N ATOM 526 CA ASP A 37 4.077 -3.758 4.413 1.00 0.00 C ATOM 527 C ASP A 37 3.303 -2.887 5.397 1.00 0.00 C ATOM 528 O ASP A 37 3.880 -2.031 6.069 1.00 0.00 O ATOM 529 CB ASP A 37 5.365 -4.264 5.063 1.00 0.00 C ATOM 530 CG ASP A 37 5.774 -5.632 4.552 1.00 0.00 C ATOM 531 OD1 ASP A 37 6.316 -5.708 3.429 1.00 0.00 O ATOM 532 OD2 ASP A 37 5.552 -6.625 5.274 1.00 0.00 O ATOM 0 H ASP A 37 5.280 -2.537 3.205 1.00 0.00 H new ATOM 0 HA ASP A 37 3.455 -4.612 4.146 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.169 -3.553 4.872 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.230 -4.309 6.144 1.00 0.00 H new ATOM 537 N ILE A 38 1.996 -3.110 5.476 1.00 0.00 N ATOM 538 CA ILE A 38 1.144 -2.346 6.379 1.00 0.00 C ATOM 539 C ILE A 38 1.501 -2.620 7.836 1.00 0.00 C ATOM 540 O ILE A 38 1.279 -3.719 8.344 1.00 0.00 O ATOM 541 CB ILE A 38 -0.345 -2.670 6.157 1.00 0.00 C ATOM 542 CG1 ILE A 38 -0.752 -2.343 4.719 1.00 0.00 C ATOM 543 CG2 ILE A 38 -1.207 -1.899 7.146 1.00 0.00 C ATOM 544 CD1 ILE A 38 -1.973 -3.102 4.249 1.00 0.00 C ATOM 0 H ILE A 38 1.504 -3.814 4.926 1.00 0.00 H new ATOM 0 HA ILE A 38 1.315 -1.292 6.158 1.00 0.00 H new ATOM 0 HB ILE A 38 -0.499 -3.736 6.324 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.946 -1.273 4.639 1.00 0.00 H new ATOM 0 HG13 ILE A 38 0.083 -2.566 4.054 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -2.257 -2.138 6.977 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -0.931 -2.177 8.163 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -1.052 -0.829 7.007 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -2.203 -2.820 3.222 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.776 -4.173 4.296 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -2.821 -2.860 4.890 1.00 0.00 H new ATOM 556 N ILE A 39 2.054 -1.612 8.504 1.00 0.00 N ATOM 557 CA ILE A 39 2.438 -1.744 9.903 1.00 0.00 C ATOM 558 C ILE A 39 1.302 -1.321 10.828 1.00 0.00 C ATOM 559 O ILE A 39 0.924 -2.056 11.740 1.00 0.00 O ATOM 560 CB ILE A 39 3.687 -0.902 10.225 1.00 0.00 C ATOM 561 CG1 ILE A 39 4.780 -1.152 9.184 1.00 0.00 C ATOM 562 CG2 ILE A 39 4.197 -1.224 11.622 1.00 0.00 C ATOM 563 CD1 ILE A 39 5.696 0.033 8.974 1.00 0.00 C ATOM 0 H ILE A 39 2.246 -0.696 8.098 1.00 0.00 H new ATOM 0 HA ILE A 39 2.666 -2.797 10.070 1.00 0.00 H new ATOM 0 HB ILE A 39 3.414 0.153 10.192 1.00 0.00 H new ATOM 0 HG12 ILE A 39 5.375 -2.011 9.493 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.313 -1.413 8.234 1.00 0.00 H new ATOM 0 HG21 ILE A 39 5.080 -0.621 11.835 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.420 -1.001 12.353 1.00 0.00 H new ATOM 0 HG23 ILE A 39 4.457 -2.281 11.680 1.00 0.00 H new ATOM 0 HD11 ILE A 39 6.446 -0.215 8.223 1.00 0.00 H new ATOM 0 HD12 ILE A 39 5.112 0.889 8.634 1.00 0.00 H new ATOM 0 HD13 ILE A 39 6.191 0.281 9.913 1.00 0.00 H new ATOM 575 N SER A 40 0.759 -0.133 10.585 1.00 0.00 N ATOM 576 CA SER A 40 -0.334 0.390 11.397 1.00 0.00 C ATOM 577 C SER A 40 -1.393 1.052 10.521 1.00 0.00 C ATOM 578 O SER A 40 -1.108 2.003 9.792 1.00 0.00 O ATOM 579 CB SER A 40 0.199 1.394 12.420 1.00 0.00 C ATOM 580 OG SER A 40 -0.862 2.010 13.129 1.00 0.00 O ATOM 0 H SER A 40 1.058 0.486 9.832 1.00 0.00 H new ATOM 0 HA SER A 40 -0.795 -0.445 11.924 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.863 0.887 13.120 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.792 2.155 11.913 1.00 0.00 H new ATOM 0 HG SER A 40 -0.496 2.646 13.778 1.00 0.00 H new ATOM 586 N LYS A 41 -2.618 0.542 10.597 1.00 0.00 N ATOM 587 CA LYS A 41 -3.722 1.082 9.813 1.00 0.00 C ATOM 588 C LYS A 41 -4.862 1.534 10.720 1.00 0.00 C ATOM 589 O LYS A 41 -5.647 0.727 11.220 1.00 0.00 O ATOM 590 CB LYS A 41 -4.230 0.035 8.820 1.00 0.00 C ATOM 591 CG LYS A 41 -4.644 -1.273 9.473 1.00 0.00 C ATOM 592 CD LYS A 41 -4.472 -2.448 8.526 1.00 0.00 C ATOM 593 CE LYS A 41 -5.703 -2.646 7.654 1.00 0.00 C ATOM 594 NZ LYS A 41 -6.756 -3.434 8.352 1.00 0.00 N ATOM 0 H LYS A 41 -2.871 -0.245 11.194 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.354 1.947 9.262 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -5.081 0.445 8.276 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -3.450 -0.166 8.086 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -4.047 -1.437 10.370 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -5.685 -1.209 9.790 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.600 -2.282 7.894 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -4.282 -3.355 9.100 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.106 -1.674 7.368 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -5.418 -3.156 6.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.578 -3.547 7.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -6.380 -4.371 8.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -7.047 -2.935 9.217 1.00 0.00 H new ATOM 608 N PRO A 42 -4.960 2.854 10.937 1.00 0.00 N ATOM 609 CA PRO A 42 -6.003 3.442 11.782 1.00 0.00 C ATOM 610 C PRO A 42 -7.386 3.345 11.149 1.00 0.00 C ATOM 611 O PRO A 42 -7.533 3.038 9.965 1.00 0.00 O ATOM 612 CB PRO A 42 -5.574 4.906 11.908 1.00 0.00 C ATOM 613 CG PRO A 42 -4.758 5.168 10.689 1.00 0.00 C ATOM 614 CD PRO A 42 -4.060 3.874 10.373 1.00 0.00 C ATOM 0 HA PRO A 42 -6.092 2.926 12.738 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -6.438 5.569 11.956 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -4.994 5.072 12.816 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -5.388 5.485 9.858 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -4.038 5.967 10.865 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -3.926 3.742 9.299 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -3.070 3.831 10.826 1.00 0.00 H new ATOM 622 N PRO A 43 -8.426 3.613 11.952 1.00 0.00 N ATOM 623 CA PRO A 43 -9.817 3.563 11.490 1.00 0.00 C ATOM 624 C PRO A 43 -10.147 4.694 10.522 1.00 0.00 C ATOM 625 O PRO A 43 -10.911 4.510 9.576 1.00 0.00 O ATOM 626 CB PRO A 43 -10.625 3.712 12.782 1.00 0.00 C ATOM 627 CG PRO A 43 -9.718 4.437 13.715 1.00 0.00 C ATOM 628 CD PRO A 43 -8.325 3.986 13.373 1.00 0.00 C ATOM 0 HA PRO A 43 -10.031 2.647 10.940 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -11.545 4.270 12.611 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -10.912 2.740 13.184 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -9.819 5.516 13.597 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -9.959 4.206 14.752 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.596 4.781 13.529 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -8.013 3.142 13.989 1.00 0.00 H new ATOM 636 N MET A 44 -9.566 5.864 10.766 1.00 0.00 N ATOM 637 CA MET A 44 -9.799 7.025 9.914 1.00 0.00 C ATOM 638 C MET A 44 -8.601 7.969 9.943 1.00 0.00 C ATOM 639 O MET A 44 -8.307 8.582 10.968 1.00 0.00 O ATOM 640 CB MET A 44 -11.060 7.768 10.360 1.00 0.00 C ATOM 641 CG MET A 44 -11.444 8.917 9.443 1.00 0.00 C ATOM 642 SD MET A 44 -12.419 10.180 10.283 1.00 0.00 S ATOM 643 CE MET A 44 -14.046 9.432 10.247 1.00 0.00 C ATOM 0 H MET A 44 -8.931 6.034 11.546 1.00 0.00 H new ATOM 0 HA MET A 44 -9.937 6.672 8.892 1.00 0.00 H new ATOM 0 HB2 MET A 44 -11.889 7.062 10.411 1.00 0.00 H new ATOM 0 HB3 MET A 44 -10.907 8.154 11.368 1.00 0.00 H new ATOM 0 HG2 MET A 44 -10.540 9.371 9.038 1.00 0.00 H new ATOM 0 HG3 MET A 44 -12.011 8.528 8.598 1.00 0.00 H new ATOM 0 HE1 MET A 44 -14.762 10.096 10.731 1.00 0.00 H new ATOM 0 HE2 MET A 44 -14.347 9.265 9.213 1.00 0.00 H new ATOM 0 HE3 MET A 44 -14.020 8.479 10.775 1.00 0.00 H new ATOM 653 N GLY A 45 -7.913 8.081 8.811 1.00 0.00 N ATOM 654 CA GLY A 45 -6.755 8.952 8.729 1.00 0.00 C ATOM 655 C GLY A 45 -5.763 8.500 7.676 1.00 0.00 C ATOM 656 O GLY A 45 -6.126 8.290 6.518 1.00 0.00 O ATOM 0 H GLY A 45 -8.137 7.584 7.949 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -7.083 9.967 8.503 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -6.260 8.985 9.700 1.00 0.00 H new ATOM 660 N THR A 46 -4.504 8.349 8.077 1.00 0.00 N ATOM 661 CA THR A 46 -3.456 7.922 7.159 1.00 0.00 C ATOM 662 C THR A 46 -2.892 6.565 7.563 1.00 0.00 C ATOM 663 O THR A 46 -2.851 6.226 8.745 1.00 0.00 O ATOM 664 CB THR A 46 -2.307 8.947 7.103 1.00 0.00 C ATOM 665 OG1 THR A 46 -2.827 10.274 7.232 1.00 0.00 O ATOM 666 CG2 THR A 46 -1.535 8.823 5.798 1.00 0.00 C ATOM 0 H THR A 46 -4.186 8.516 9.032 1.00 0.00 H new ATOM 0 HA THR A 46 -3.912 7.844 6.172 1.00 0.00 H new ATOM 0 HB THR A 46 -1.627 8.743 7.930 1.00 0.00 H new ATOM 0 HG1 THR A 46 -2.090 10.919 7.197 1.00 0.00 H new ATOM 0 HG21 THR A 46 -0.729 9.556 5.781 1.00 0.00 H new ATOM 0 HG22 THR A 46 -1.115 7.820 5.718 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.207 9.003 4.959 1.00 0.00 H new ATOM 674 N TRP A 47 -2.457 5.792 6.573 1.00 0.00 N ATOM 675 CA TRP A 47 -1.894 4.471 6.826 1.00 0.00 C ATOM 676 C TRP A 47 -0.371 4.527 6.867 1.00 0.00 C ATOM 677 O TRP A 47 0.241 5.426 6.292 1.00 0.00 O ATOM 678 CB TRP A 47 -2.353 3.484 5.751 1.00 0.00 C ATOM 679 CG TRP A 47 -3.689 2.870 6.040 1.00 0.00 C ATOM 680 CD1 TRP A 47 -4.671 3.382 6.840 1.00 0.00 C ATOM 681 CD2 TRP A 47 -4.189 1.628 5.533 1.00 0.00 C ATOM 682 NE1 TRP A 47 -5.751 2.532 6.860 1.00 0.00 N ATOM 683 CE2 TRP A 47 -5.481 1.450 6.065 1.00 0.00 C ATOM 684 CE3 TRP A 47 -3.672 0.650 4.678 1.00 0.00 C ATOM 685 CZ2 TRP A 47 -6.259 0.333 5.772 1.00 0.00 C ATOM 686 CZ3 TRP A 47 -4.446 -0.458 4.388 1.00 0.00 C ATOM 687 CH2 TRP A 47 -5.728 -0.608 4.933 1.00 0.00 C ATOM 0 H TRP A 47 -2.484 6.058 5.589 1.00 0.00 H new ATOM 0 HA TRP A 47 -2.252 4.131 7.798 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -2.398 3.998 4.791 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.610 2.692 5.654 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -4.608 4.317 7.377 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -6.614 2.683 7.382 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -2.686 0.758 4.252 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -7.247 0.214 6.192 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.056 -1.221 3.730 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -6.309 -1.484 4.686 1.00 0.00 H new ATOM 698 N MET A 48 0.234 3.559 7.548 1.00 0.00 N ATOM 699 CA MET A 48 1.687 3.499 7.661 1.00 0.00 C ATOM 700 C MET A 48 2.209 2.130 7.236 1.00 0.00 C ATOM 701 O MET A 48 1.739 1.099 7.717 1.00 0.00 O ATOM 702 CB MET A 48 2.121 3.800 9.096 1.00 0.00 C ATOM 703 CG MET A 48 3.613 3.621 9.330 1.00 0.00 C ATOM 704 SD MET A 48 4.053 3.678 11.078 1.00 0.00 S ATOM 705 CE MET A 48 4.775 5.314 11.191 1.00 0.00 C ATOM 0 H MET A 48 -0.258 2.806 8.029 1.00 0.00 H new ATOM 0 HA MET A 48 2.110 4.252 6.996 1.00 0.00 H new ATOM 0 HB2 MET A 48 1.843 4.824 9.344 1.00 0.00 H new ATOM 0 HB3 MET A 48 1.574 3.148 9.777 1.00 0.00 H new ATOM 0 HG2 MET A 48 3.931 2.667 8.910 1.00 0.00 H new ATOM 0 HG3 MET A 48 4.157 4.401 8.797 1.00 0.00 H new ATOM 0 HE1 MET A 48 5.097 5.499 12.216 1.00 0.00 H new ATOM 0 HE2 MET A 48 5.634 5.380 10.523 1.00 0.00 H new ATOM 0 HE3 MET A 48 4.034 6.060 10.903 1.00 0.00 H new ATOM 715 N GLY A 49 3.183 2.127 6.331 1.00 0.00 N ATOM 716 CA GLY A 49 3.751 0.879 5.857 1.00 0.00 C ATOM 717 C GLY A 49 5.236 0.989 5.573 1.00 0.00 C ATOM 718 O GLY A 49 5.796 2.086 5.568 1.00 0.00 O ATOM 0 H GLY A 49 3.589 2.967 5.918 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.583 0.101 6.602 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.233 0.569 4.950 1.00 0.00 H new ATOM 722 N LEU A 50 5.878 -0.150 5.337 1.00 0.00 N ATOM 723 CA LEU A 50 7.308 -0.178 5.053 1.00 0.00 C ATOM 724 C LEU A 50 7.565 -0.481 3.580 1.00 0.00 C ATOM 725 O LEU A 50 7.064 -1.469 3.042 1.00 0.00 O ATOM 726 CB LEU A 50 8.003 -1.222 5.929 1.00 0.00 C ATOM 727 CG LEU A 50 9.501 -1.410 5.689 1.00 0.00 C ATOM 728 CD1 LEU A 50 10.283 -0.233 6.251 1.00 0.00 C ATOM 729 CD2 LEU A 50 9.980 -2.716 6.308 1.00 0.00 C ATOM 0 H LEU A 50 5.430 -1.067 5.337 1.00 0.00 H new ATOM 0 HA LEU A 50 7.717 0.807 5.279 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.854 -0.948 6.973 1.00 0.00 H new ATOM 0 HB3 LEU A 50 7.508 -2.181 5.778 1.00 0.00 H new ATOM 0 HG LEU A 50 9.675 -1.455 4.614 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.347 -0.384 6.071 1.00 0.00 H new ATOM 0 HD12 LEU A 50 9.959 0.686 5.762 1.00 0.00 H new ATOM 0 HD13 LEU A 50 10.104 -0.156 7.323 1.00 0.00 H new ATOM 0 HD21 LEU A 50 11.049 -2.834 6.128 1.00 0.00 H new ATOM 0 HD22 LEU A 50 9.793 -2.700 7.382 1.00 0.00 H new ATOM 0 HD23 LEU A 50 9.442 -3.551 5.858 1.00 0.00 H new ATOM 741 N LEU A 51 8.350 0.373 2.934 1.00 0.00 N ATOM 742 CA LEU A 51 8.676 0.196 1.523 1.00 0.00 C ATOM 743 C LEU A 51 10.137 0.539 1.254 1.00 0.00 C ATOM 744 O LEU A 51 10.623 1.593 1.662 1.00 0.00 O ATOM 745 CB LEU A 51 7.767 1.069 0.656 1.00 0.00 C ATOM 746 CG LEU A 51 8.158 1.188 -0.818 1.00 0.00 C ATOM 747 CD1 LEU A 51 7.932 -0.132 -1.538 1.00 0.00 C ATOM 748 CD2 LEU A 51 7.373 2.306 -1.489 1.00 0.00 C ATOM 0 H LEU A 51 8.773 1.195 3.364 1.00 0.00 H new ATOM 0 HA LEU A 51 8.515 -0.851 1.267 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.754 0.671 0.712 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.740 2.070 1.086 1.00 0.00 H new ATOM 0 HG LEU A 51 9.219 1.432 -0.875 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.216 -0.028 -2.585 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.539 -0.909 -1.073 1.00 0.00 H new ATOM 0 HD13 LEU A 51 6.879 -0.406 -1.473 1.00 0.00 H new ATOM 0 HD21 LEU A 51 7.664 2.376 -2.537 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.306 2.092 -1.422 1.00 0.00 H new ATOM 0 HD23 LEU A 51 7.586 3.251 -0.989 1.00 0.00 H new ATOM 760 N ASN A 52 10.833 -0.357 0.563 1.00 0.00 N ATOM 761 CA ASN A 52 12.239 -0.149 0.238 1.00 0.00 C ATOM 762 C ASN A 52 13.047 0.167 1.493 1.00 0.00 C ATOM 763 O ASN A 52 13.889 1.064 1.493 1.00 0.00 O ATOM 764 CB ASN A 52 12.387 0.988 -0.776 1.00 0.00 C ATOM 765 CG ASN A 52 11.738 0.663 -2.108 1.00 0.00 C ATOM 766 OD1 ASN A 52 10.994 1.472 -2.662 1.00 0.00 O ATOM 767 ND2 ASN A 52 12.018 -0.527 -2.627 1.00 0.00 N ATOM 0 H ASN A 52 10.446 -1.235 0.217 1.00 0.00 H new ATOM 0 HA ASN A 52 12.625 -1.070 -0.199 1.00 0.00 H new ATOM 0 HB2 ASN A 52 11.940 1.895 -0.369 1.00 0.00 H new ATOM 0 HB3 ASN A 52 13.445 1.197 -0.932 1.00 0.00 H new ATOM 0 HD21 ASN A 52 11.611 -0.802 -3.521 1.00 0.00 H new ATOM 0 HD22 ASN A 52 12.641 -1.166 -2.132 1.00 0.00 H new ATOM 774 N ASN A 53 12.784 -0.578 2.562 1.00 0.00 N ATOM 775 CA ASN A 53 13.486 -0.378 3.824 1.00 0.00 C ATOM 776 C ASN A 53 13.237 1.025 4.369 1.00 0.00 C ATOM 777 O ASN A 53 14.103 1.615 5.015 1.00 0.00 O ATOM 778 CB ASN A 53 14.987 -0.606 3.639 1.00 0.00 C ATOM 779 CG ASN A 53 15.721 -0.730 4.960 1.00 0.00 C ATOM 780 OD1 ASN A 53 15.409 -1.597 5.777 1.00 0.00 O ATOM 781 ND2 ASN A 53 16.702 0.138 5.176 1.00 0.00 N ATOM 0 H ASN A 53 12.090 -1.325 2.579 1.00 0.00 H new ATOM 0 HA ASN A 53 13.101 -1.101 4.543 1.00 0.00 H new ATOM 0 HB2 ASN A 53 15.144 -1.511 3.053 1.00 0.00 H new ATOM 0 HB3 ASN A 53 15.410 0.221 3.068 1.00 0.00 H new ATOM 0 HD21 ASN A 53 17.231 0.103 6.047 1.00 0.00 H new ATOM 0 HD22 ASN A 53 16.926 0.840 4.471 1.00 0.00 H new ATOM 788 N LYS A 54 12.047 1.554 4.104 1.00 0.00 N ATOM 789 CA LYS A 54 11.681 2.887 4.569 1.00 0.00 C ATOM 790 C LYS A 54 10.196 2.956 4.909 1.00 0.00 C ATOM 791 O LYS A 54 9.342 2.740 4.049 1.00 0.00 O ATOM 792 CB LYS A 54 12.021 3.931 3.503 1.00 0.00 C ATOM 793 CG LYS A 54 11.816 5.363 3.968 1.00 0.00 C ATOM 794 CD LYS A 54 11.842 6.337 2.801 1.00 0.00 C ATOM 795 CE LYS A 54 11.258 7.687 3.189 1.00 0.00 C ATOM 796 NZ LYS A 54 11.790 8.787 2.338 1.00 0.00 N ATOM 0 H LYS A 54 11.319 1.080 3.569 1.00 0.00 H new ATOM 0 HA LYS A 54 12.252 3.100 5.473 1.00 0.00 H new ATOM 0 HB2 LYS A 54 13.059 3.802 3.198 1.00 0.00 H new ATOM 0 HB3 LYS A 54 11.405 3.752 2.622 1.00 0.00 H new ATOM 0 HG2 LYS A 54 10.862 5.444 4.490 1.00 0.00 H new ATOM 0 HG3 LYS A 54 12.594 5.629 4.683 1.00 0.00 H new ATOM 0 HD2 LYS A 54 12.868 6.468 2.458 1.00 0.00 H new ATOM 0 HD3 LYS A 54 11.278 5.922 1.966 1.00 0.00 H new ATOM 0 HE2 LYS A 54 10.172 7.652 3.100 1.00 0.00 H new ATOM 0 HE3 LYS A 54 11.486 7.894 4.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 11.227 9.648 2.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 12.782 8.972 2.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 11.733 8.510 1.337 1.00 0.00 H new ATOM 810 N VAL A 55 9.895 3.260 6.167 1.00 0.00 N ATOM 811 CA VAL A 55 8.513 3.360 6.620 1.00 0.00 C ATOM 812 C VAL A 55 8.146 4.803 6.950 1.00 0.00 C ATOM 813 O VAL A 55 8.838 5.470 7.718 1.00 0.00 O ATOM 814 CB VAL A 55 8.263 2.482 7.860 1.00 0.00 C ATOM 815 CG1 VAL A 55 9.402 2.631 8.858 1.00 0.00 C ATOM 816 CG2 VAL A 55 6.930 2.835 8.503 1.00 0.00 C ATOM 0 H VAL A 55 10.590 3.441 6.891 1.00 0.00 H new ATOM 0 HA VAL A 55 7.886 3.006 5.802 1.00 0.00 H new ATOM 0 HB VAL A 55 8.223 1.440 7.544 1.00 0.00 H new ATOM 0 HG11 VAL A 55 9.208 2.003 9.728 1.00 0.00 H new ATOM 0 HG12 VAL A 55 10.338 2.324 8.391 1.00 0.00 H new ATOM 0 HG13 VAL A 55 9.477 3.672 9.172 1.00 0.00 H new ATOM 0 HG21 VAL A 55 6.770 2.205 9.378 1.00 0.00 H new ATOM 0 HG22 VAL A 55 6.938 3.882 8.807 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.126 2.672 7.786 1.00 0.00 H new ATOM 826 N GLY A 56 7.052 5.278 6.363 1.00 0.00 N ATOM 827 CA GLY A 56 6.611 6.639 6.608 1.00 0.00 C ATOM 828 C GLY A 56 5.101 6.755 6.683 1.00 0.00 C ATOM 829 O GLY A 56 4.474 6.217 7.595 1.00 0.00 O ATOM 0 H GLY A 56 6.463 4.745 5.723 1.00 0.00 H new ATOM 0 HA2 GLY A 56 7.046 6.996 7.541 1.00 0.00 H new ATOM 0 HA3 GLY A 56 6.983 7.287 5.814 1.00 0.00 H new ATOM 833 N THR A 57 4.515 7.462 5.721 1.00 0.00 N ATOM 834 CA THR A 57 3.070 7.650 5.683 1.00 0.00 C ATOM 835 C THR A 57 2.534 7.503 4.264 1.00 0.00 C ATOM 836 O THR A 57 3.201 7.869 3.297 1.00 0.00 O ATOM 837 CB THR A 57 2.669 9.033 6.231 1.00 0.00 C ATOM 838 OG1 THR A 57 3.351 10.063 5.508 1.00 0.00 O ATOM 839 CG2 THR A 57 2.997 9.144 7.713 1.00 0.00 C ATOM 0 H THR A 57 5.019 7.914 4.958 1.00 0.00 H new ATOM 0 HA THR A 57 2.634 6.877 6.315 1.00 0.00 H new ATOM 0 HB THR A 57 1.593 9.152 6.103 1.00 0.00 H new ATOM 0 HG1 THR A 57 3.867 10.614 6.133 1.00 0.00 H new ATOM 0 HG21 THR A 57 2.705 10.129 8.077 1.00 0.00 H new ATOM 0 HG22 THR A 57 2.453 8.377 8.264 1.00 0.00 H new ATOM 0 HG23 THR A 57 4.068 9.006 7.860 1.00 0.00 H new ATOM 847 N PHE A 58 1.324 6.966 4.147 1.00 0.00 N ATOM 848 CA PHE A 58 0.698 6.771 2.844 1.00 0.00 C ATOM 849 C PHE A 58 -0.804 6.543 2.992 1.00 0.00 C ATOM 850 O PHE A 58 -1.289 6.200 4.070 1.00 0.00 O ATOM 851 CB PHE A 58 1.336 5.583 2.121 1.00 0.00 C ATOM 852 CG PHE A 58 0.804 4.252 2.568 1.00 0.00 C ATOM 853 CD1 PHE A 58 1.155 3.729 3.802 1.00 0.00 C ATOM 854 CD2 PHE A 58 -0.048 3.523 1.754 1.00 0.00 C ATOM 855 CE1 PHE A 58 0.667 2.504 4.216 1.00 0.00 C ATOM 856 CE2 PHE A 58 -0.540 2.298 2.163 1.00 0.00 C ATOM 857 CZ PHE A 58 -0.182 1.788 3.395 1.00 0.00 C ATOM 0 H PHE A 58 0.758 6.658 4.938 1.00 0.00 H new ATOM 0 HA PHE A 58 0.855 7.674 2.254 1.00 0.00 H new ATOM 0 HB2 PHE A 58 1.171 5.689 1.049 1.00 0.00 H new ATOM 0 HB3 PHE A 58 2.414 5.607 2.282 1.00 0.00 H new ATOM 0 HD1 PHE A 58 1.818 4.285 4.448 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.331 3.917 0.789 1.00 0.00 H new ATOM 0 HE1 PHE A 58 0.949 2.107 5.180 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -1.204 1.740 1.519 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.565 0.831 3.716 1.00 0.00 H new ATOM 867 N LYS A 59 -1.535 6.737 1.900 1.00 0.00 N ATOM 868 CA LYS A 59 -2.982 6.553 1.904 1.00 0.00 C ATOM 869 C LYS A 59 -3.350 5.123 1.521 1.00 0.00 C ATOM 870 O LYS A 59 -2.552 4.408 0.916 1.00 0.00 O ATOM 871 CB LYS A 59 -3.645 7.538 0.939 1.00 0.00 C ATOM 872 CG LYS A 59 -3.624 8.976 1.428 1.00 0.00 C ATOM 873 CD LYS A 59 -4.239 9.921 0.408 1.00 0.00 C ATOM 874 CE LYS A 59 -5.757 9.828 0.408 1.00 0.00 C ATOM 875 NZ LYS A 59 -6.362 10.640 1.500 1.00 0.00 N ATOM 0 H LYS A 59 -1.149 7.022 1.000 1.00 0.00 H new ATOM 0 HA LYS A 59 -3.344 6.744 2.914 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -3.141 7.484 -0.026 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.679 7.234 0.776 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -4.170 9.049 2.369 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -2.596 9.277 1.631 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -3.936 10.944 0.629 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -3.859 9.684 -0.586 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -6.142 10.168 -0.553 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -6.057 8.786 0.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -7.398 10.550 1.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -6.015 10.299 2.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -6.097 11.638 1.378 1.00 0.00 H new ATOM 889 N PHE A 60 -4.563 4.714 1.876 1.00 0.00 N ATOM 890 CA PHE A 60 -5.037 3.370 1.568 1.00 0.00 C ATOM 891 C PHE A 60 -5.721 3.333 0.204 1.00 0.00 C ATOM 892 O PHE A 60 -5.475 2.434 -0.601 1.00 0.00 O ATOM 893 CB PHE A 60 -6.005 2.887 2.650 1.00 0.00 C ATOM 894 CG PHE A 60 -6.946 3.955 3.132 1.00 0.00 C ATOM 895 CD1 PHE A 60 -6.594 4.781 4.187 1.00 0.00 C ATOM 896 CD2 PHE A 60 -8.181 4.133 2.530 1.00 0.00 C ATOM 897 CE1 PHE A 60 -7.458 5.763 4.634 1.00 0.00 C ATOM 898 CE2 PHE A 60 -9.048 5.114 2.971 1.00 0.00 C ATOM 899 CZ PHE A 60 -8.686 5.931 4.024 1.00 0.00 C ATOM 0 H PHE A 60 -5.236 5.294 2.377 1.00 0.00 H new ATOM 0 HA PHE A 60 -4.174 2.705 1.540 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -6.586 2.051 2.260 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -5.432 2.509 3.497 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -5.634 4.656 4.666 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -8.469 3.497 1.706 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -7.173 6.398 5.460 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -10.008 5.242 2.493 1.00 0.00 H new ATOM 0 HZ PHE A 60 -9.361 6.700 4.370 1.00 0.00 H new ATOM 909 N ILE A 61 -6.580 4.315 -0.047 1.00 0.00 N ATOM 910 CA ILE A 61 -7.299 4.396 -1.312 1.00 0.00 C ATOM 911 C ILE A 61 -6.344 4.275 -2.495 1.00 0.00 C ATOM 912 O ILE A 61 -6.720 3.789 -3.563 1.00 0.00 O ATOM 913 CB ILE A 61 -8.082 5.717 -1.432 1.00 0.00 C ATOM 914 CG1 ILE A 61 -7.118 6.905 -1.457 1.00 0.00 C ATOM 915 CG2 ILE A 61 -9.069 5.853 -0.283 1.00 0.00 C ATOM 916 CD1 ILE A 61 -7.812 8.242 -1.601 1.00 0.00 C ATOM 0 H ILE A 61 -6.795 5.066 0.609 1.00 0.00 H new ATOM 0 HA ILE A 61 -8.003 3.564 -1.329 1.00 0.00 H new ATOM 0 HB ILE A 61 -8.642 5.708 -2.367 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -6.531 6.906 -0.538 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -6.418 6.777 -2.282 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -9.615 6.791 -0.381 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -9.772 5.020 -0.307 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -8.529 5.845 0.664 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -7.068 9.039 -1.611 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -8.377 8.260 -2.533 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -8.492 8.391 -0.762 1.00 0.00 H new ATOM 928 N TYR A 62 -5.108 4.718 -2.299 1.00 0.00 N ATOM 929 CA TYR A 62 -4.099 4.660 -3.349 1.00 0.00 C ATOM 930 C TYR A 62 -3.625 3.226 -3.571 1.00 0.00 C ATOM 931 O TYR A 62 -3.231 2.854 -4.676 1.00 0.00 O ATOM 932 CB TYR A 62 -2.909 5.553 -2.993 1.00 0.00 C ATOM 933 CG TYR A 62 -3.049 6.974 -3.490 1.00 0.00 C ATOM 934 CD1 TYR A 62 -3.771 7.915 -2.766 1.00 0.00 C ATOM 935 CD2 TYR A 62 -2.460 7.376 -4.682 1.00 0.00 C ATOM 936 CE1 TYR A 62 -3.903 9.215 -3.216 1.00 0.00 C ATOM 937 CE2 TYR A 62 -2.585 8.673 -5.139 1.00 0.00 C ATOM 938 CZ TYR A 62 -3.307 9.589 -4.402 1.00 0.00 C ATOM 939 OH TYR A 62 -3.435 10.883 -4.855 1.00 0.00 O ATOM 0 H TYR A 62 -4.780 5.122 -1.422 1.00 0.00 H new ATOM 0 HA TYR A 62 -4.552 5.021 -4.272 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -2.786 5.566 -1.910 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -2.001 5.118 -3.411 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -4.237 7.625 -1.836 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -1.894 6.662 -5.262 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -4.469 9.934 -2.642 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -2.120 8.969 -6.068 1.00 0.00 H new ATOM 0 HH TYR A 62 -2.955 10.981 -5.704 1.00 0.00 H new ATOM 949 N VAL A 63 -3.666 2.426 -2.510 1.00 0.00 N ATOM 950 CA VAL A 63 -3.243 1.033 -2.587 1.00 0.00 C ATOM 951 C VAL A 63 -4.428 0.088 -2.418 1.00 0.00 C ATOM 952 O VAL A 63 -5.556 0.526 -2.193 1.00 0.00 O ATOM 953 CB VAL A 63 -2.184 0.708 -1.517 1.00 0.00 C ATOM 954 CG1 VAL A 63 -1.025 1.690 -1.596 1.00 0.00 C ATOM 955 CG2 VAL A 63 -2.809 0.719 -0.130 1.00 0.00 C ATOM 0 H VAL A 63 -3.988 2.719 -1.587 1.00 0.00 H new ATOM 0 HA VAL A 63 -2.806 0.889 -3.575 1.00 0.00 H new ATOM 0 HB VAL A 63 -1.794 -0.292 -1.708 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -0.287 1.444 -0.832 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -0.562 1.628 -2.581 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -1.394 2.702 -1.431 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -2.047 0.487 0.614 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -3.227 1.705 0.073 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -3.602 -0.028 -0.082 1.00 0.00 H new ATOM 965 N ASP A 64 -4.163 -1.209 -2.526 1.00 0.00 N ATOM 966 CA ASP A 64 -5.207 -2.217 -2.383 1.00 0.00 C ATOM 967 C ASP A 64 -4.782 -3.305 -1.403 1.00 0.00 C ATOM 968 O ASP A 64 -3.740 -3.937 -1.574 1.00 0.00 O ATOM 969 CB ASP A 64 -5.536 -2.837 -3.742 1.00 0.00 C ATOM 970 CG ASP A 64 -6.634 -2.088 -4.470 1.00 0.00 C ATOM 971 OD1 ASP A 64 -6.731 -0.856 -4.290 1.00 0.00 O ATOM 972 OD2 ASP A 64 -7.397 -2.733 -5.220 1.00 0.00 O ATOM 0 H ASP A 64 -3.234 -1.587 -2.712 1.00 0.00 H new ATOM 0 HA ASP A 64 -6.098 -1.728 -1.990 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -4.638 -2.849 -4.359 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -5.840 -3.874 -3.601 1.00 0.00 H new ATOM 977 N VAL A 65 -5.595 -3.517 -0.373 1.00 0.00 N ATOM 978 CA VAL A 65 -5.303 -4.529 0.636 1.00 0.00 C ATOM 979 C VAL A 65 -5.528 -5.933 0.087 1.00 0.00 C ATOM 980 O VAL A 65 -6.666 -6.359 -0.114 1.00 0.00 O ATOM 981 CB VAL A 65 -6.173 -4.336 1.892 1.00 0.00 C ATOM 982 CG1 VAL A 65 -5.909 -5.445 2.900 1.00 0.00 C ATOM 983 CG2 VAL A 65 -5.918 -2.970 2.512 1.00 0.00 C ATOM 0 H VAL A 65 -6.461 -3.002 -0.215 1.00 0.00 H new ATOM 0 HA VAL A 65 -4.254 -4.412 0.908 1.00 0.00 H new ATOM 0 HB VAL A 65 -7.221 -4.386 1.598 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -6.533 -5.292 3.781 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -6.146 -6.409 2.451 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -4.859 -5.429 3.192 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -6.541 -2.851 3.398 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -4.868 -2.888 2.793 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -6.162 -2.191 1.789 1.00 0.00 H new ATOM 993 N LEU A 66 -4.435 -6.650 -0.154 1.00 0.00 N ATOM 994 CA LEU A 66 -4.512 -8.008 -0.680 1.00 0.00 C ATOM 995 C LEU A 66 -4.926 -8.992 0.410 1.00 0.00 C ATOM 996 O LEU A 66 -5.752 -9.875 0.181 1.00 0.00 O ATOM 997 CB LEU A 66 -3.164 -8.424 -1.272 1.00 0.00 C ATOM 998 CG LEU A 66 -2.607 -7.520 -2.373 1.00 0.00 C ATOM 999 CD1 LEU A 66 -1.098 -7.676 -2.478 1.00 0.00 C ATOM 1000 CD2 LEU A 66 -3.272 -7.831 -3.706 1.00 0.00 C ATOM 0 H LEU A 66 -3.486 -6.313 0.007 1.00 0.00 H new ATOM 0 HA LEU A 66 -5.268 -8.024 -1.465 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -2.434 -8.471 -0.464 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -3.261 -9.433 -1.673 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.827 -6.485 -2.113 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.719 -7.026 -3.266 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -0.637 -7.403 -1.529 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -0.855 -8.712 -2.714 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -2.863 -7.178 -4.477 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -3.083 -8.871 -3.973 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -4.346 -7.667 -3.624 1.00 0.00 H new