USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 324 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 Single : A 10 GLN : amide:sc= -2.06! C(o=-2.1!,f=-2.7!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.217 USER MOD Single : A 25 HIS : no HE2:sc= -7.75! C(o=-7.7!,f=-4.7!) USER MOD Single : A 27 THR OG1 : rot 170:sc= -0.712! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -1.24! C(o=-1.2!,f=-1.9!) USER MOD Single : A 33 ASN : amide:sc=-0.00615 X(o=-0.0061,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.452 X(o=-0.45,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.268 -2.817 6.887 1.00 0.00 N ATOM 130 CA GLN A 10 4.883 -3.368 5.598 1.00 0.00 C ATOM 131 C GLN A 10 4.797 -2.257 4.550 1.00 0.00 C ATOM 132 O GLN A 10 5.127 -2.470 3.385 1.00 0.00 O ATOM 133 CB GLN A 10 3.560 -4.129 5.700 1.00 0.00 C ATOM 134 CG GLN A 10 3.563 -5.359 4.790 1.00 0.00 C ATOM 135 CD GLN A 10 2.136 -5.780 4.432 1.00 0.00 C ATOM 136 OE1 GLN A 10 1.243 -4.965 4.271 1.00 0.00 O ATOM 137 NE2 GLN A 10 1.973 -7.095 4.316 1.00 0.00 N ATOM 0 HA GLN A 10 5.649 -4.077 5.285 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.392 -4.436 6.732 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.736 -3.471 5.425 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.121 -5.141 3.879 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.075 -6.183 5.288 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.764 -7.722 4.464 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.057 -7.476 4.079 1.00 0.00 H new ATOM 146 N CYS A 11 4.351 -1.094 5.003 1.00 0.00 N ATOM 147 CA CYS A 11 4.216 0.051 4.119 1.00 0.00 C ATOM 148 C CYS A 11 5.210 1.125 4.569 1.00 0.00 C ATOM 149 O CYS A 11 4.848 2.293 4.705 1.00 0.00 O ATOM 150 CB CYS A 11 2.780 0.579 4.090 1.00 0.00 C ATOM 151 SG CYS A 11 1.496 -0.673 4.453 1.00 0.00 S ATOM 0 H CYS A 11 4.079 -0.920 5.971 1.00 0.00 H new ATOM 0 HA CYS A 11 4.443 -0.248 3.096 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.691 1.390 4.812 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.584 1.005 3.106 1.00 0.00 H new ATOM 156 N ALA A 12 6.442 0.691 4.789 1.00 0.00 N ATOM 157 CA ALA A 12 7.490 1.600 5.222 1.00 0.00 C ATOM 158 C ALA A 12 8.507 1.773 4.092 1.00 0.00 C ATOM 159 O ALA A 12 9.713 1.704 4.323 1.00 0.00 O ATOM 160 CB ALA A 12 8.129 1.068 6.506 1.00 0.00 C ATOM 0 H ALA A 12 6.738 -0.278 4.676 1.00 0.00 H new ATOM 0 HA ALA A 12 7.077 2.583 5.447 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.915 1.750 6.831 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.371 0.991 7.285 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.557 0.083 6.318 1.00 0.00 H new ATOM 166 N VAL A 13 7.983 1.993 2.895 1.00 0.00 N ATOM 167 CA VAL A 13 8.831 2.177 1.729 1.00 0.00 C ATOM 168 C VAL A 13 9.251 3.645 1.636 1.00 0.00 C ATOM 169 O VAL A 13 8.497 4.536 2.023 1.00 0.00 O ATOM 170 CB VAL A 13 8.109 1.680 0.475 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.091 1.025 -0.499 1.00 0.00 C ATOM 172 CG2 VAL A 13 6.975 0.720 0.838 1.00 0.00 C ATOM 0 H VAL A 13 6.982 2.048 2.707 1.00 0.00 H new ATOM 0 HA VAL A 13 9.741 1.584 1.820 1.00 0.00 H new ATOM 0 HB VAL A 13 7.669 2.544 -0.022 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.553 0.680 -1.382 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.848 1.751 -0.796 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.573 0.176 -0.014 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.479 0.382 -0.072 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.382 -0.140 1.370 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.254 1.233 1.475 1.00 0.00 H new ATOM 182 N PRO A 14 10.486 3.856 1.105 1.00 0.00 N ATOM 183 CA PRO A 14 11.015 5.201 0.956 1.00 0.00 C ATOM 184 C PRO A 14 10.350 5.925 -0.216 1.00 0.00 C ATOM 185 O PRO A 14 10.694 7.066 -0.522 1.00 0.00 O ATOM 186 CB PRO A 14 12.512 5.015 0.766 1.00 0.00 C ATOM 187 CG PRO A 14 12.703 3.565 0.353 1.00 0.00 C ATOM 188 CD PRO A 14 11.406 2.825 0.636 1.00 0.00 C ATOM 0 HA PRO A 14 10.811 5.832 1.821 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.896 5.692 0.003 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.053 5.233 1.687 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.957 3.500 -0.705 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.527 3.116 0.907 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.027 2.334 -0.260 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.549 2.049 1.389 1.00 0.00 H new ATOM 196 N ALA A 15 9.409 5.233 -0.841 1.00 0.00 N ATOM 197 CA ALA A 15 8.692 5.796 -1.972 1.00 0.00 C ATOM 198 C ALA A 15 9.457 5.486 -3.260 1.00 0.00 C ATOM 199 O ALA A 15 8.899 5.571 -4.353 1.00 0.00 O ATOM 200 CB ALA A 15 8.496 7.298 -1.757 1.00 0.00 C ATOM 0 H ALA A 15 9.126 4.287 -0.585 1.00 0.00 H new ATOM 0 HA ALA A 15 7.702 5.348 -2.060 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.958 7.720 -2.606 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.922 7.463 -0.845 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.468 7.783 -1.666 1.00 0.00 H new ATOM 206 N LYS A 16 10.722 5.133 -3.089 1.00 0.00 N ATOM 207 CA LYS A 16 11.569 4.810 -4.224 1.00 0.00 C ATOM 208 C LYS A 16 11.568 3.296 -4.442 1.00 0.00 C ATOM 209 O LYS A 16 12.349 2.779 -5.240 1.00 0.00 O ATOM 210 CB LYS A 16 12.967 5.403 -4.035 1.00 0.00 C ATOM 211 CG LYS A 16 13.632 4.849 -2.773 1.00 0.00 C ATOM 212 CD LYS A 16 13.869 3.342 -2.895 1.00 0.00 C ATOM 213 CE LYS A 16 15.052 2.902 -2.030 1.00 0.00 C ATOM 214 NZ LYS A 16 15.793 1.802 -2.687 1.00 0.00 N ATOM 0 H LYS A 16 11.181 5.064 -2.181 1.00 0.00 H new ATOM 0 HA LYS A 16 11.175 5.263 -5.134 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.583 5.175 -4.905 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.899 6.489 -3.968 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.581 5.358 -2.605 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.003 5.053 -1.907 1.00 0.00 H new ATOM 0 HD2 LYS A 16 12.971 2.803 -2.591 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.059 3.083 -3.937 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.719 3.747 -1.859 1.00 0.00 H new ATOM 0 HE3 LYS A 16 14.695 2.575 -1.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.593 1.515 -2.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.157 0.991 -2.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.150 2.126 -3.608 1.00 0.00 H new ATOM 228 N ASP A 17 10.682 2.627 -3.719 1.00 0.00 N ATOM 229 CA ASP A 17 10.568 1.183 -3.823 1.00 0.00 C ATOM 230 C ASP A 17 9.091 0.798 -3.932 1.00 0.00 C ATOM 231 O ASP A 17 8.726 -0.353 -3.695 1.00 0.00 O ATOM 232 CB ASP A 17 11.146 0.494 -2.585 1.00 0.00 C ATOM 233 CG ASP A 17 12.349 -0.413 -2.852 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.504 -0.820 -4.024 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.086 -0.679 -1.878 1.00 0.00 O ATOM 0 H ASP A 17 10.036 3.059 -3.058 1.00 0.00 H new ATOM 0 HA ASP A 17 11.123 0.864 -4.705 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.439 1.259 -1.866 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.360 -0.099 -2.117 1.00 0.00 H new ATOM 240 N ARG A 18 8.281 1.783 -4.291 1.00 0.00 N ATOM 241 CA ARG A 18 6.852 1.562 -4.434 1.00 0.00 C ATOM 242 C ARG A 18 6.560 0.798 -5.727 1.00 0.00 C ATOM 243 O ARG A 18 6.881 1.269 -6.817 1.00 0.00 O ATOM 244 CB ARG A 18 6.089 2.888 -4.451 1.00 0.00 C ATOM 245 CG ARG A 18 6.582 3.819 -3.341 1.00 0.00 C ATOM 246 CD ARG A 18 6.319 3.214 -1.961 1.00 0.00 C ATOM 247 NE ARG A 18 6.340 4.276 -0.930 1.00 0.00 N ATOM 248 CZ ARG A 18 5.473 5.297 -0.886 1.00 0.00 C ATOM 249 NH1 ARG A 18 4.511 5.400 -1.814 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.567 6.215 0.086 1.00 0.00 N ATOM 0 H ARG A 18 8.587 2.736 -4.487 1.00 0.00 H new ATOM 0 HA ARG A 18 6.520 0.975 -3.578 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.216 3.372 -5.419 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.023 2.700 -4.326 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.649 4.004 -3.464 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.080 4.783 -3.421 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.353 2.709 -1.955 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.074 2.461 -1.735 1.00 0.00 H new ATOM 0 HE ARG A 18 7.059 4.228 -0.208 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.439 4.701 -2.554 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.851 6.177 -1.780 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.299 6.137 0.792 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.907 6.992 0.119 1.00 0.00 H new ATOM 264 N VAL A 19 5.954 -0.369 -5.563 1.00 0.00 N ATOM 265 CA VAL A 19 5.615 -1.203 -6.703 1.00 0.00 C ATOM 266 C VAL A 19 4.332 -0.679 -7.350 1.00 0.00 C ATOM 267 O VAL A 19 3.951 -1.123 -8.432 1.00 0.00 O ATOM 268 CB VAL A 19 5.511 -2.666 -6.269 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.228 -3.575 -7.466 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.774 -3.111 -5.530 1.00 0.00 C ATOM 0 H VAL A 19 5.689 -0.756 -4.657 1.00 0.00 H new ATOM 0 HA VAL A 19 6.401 -1.157 -7.457 1.00 0.00 H new ATOM 0 HB VAL A 19 4.672 -2.750 -5.578 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.159 -4.609 -7.129 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.287 -3.281 -7.931 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.036 -3.483 -8.192 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.673 -4.155 -5.233 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.637 -3.003 -6.187 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.913 -2.493 -4.643 1.00 0.00 H new ATOM 280 N ASP A 20 3.700 0.260 -6.660 1.00 0.00 N ATOM 281 CA ASP A 20 2.467 0.850 -7.154 1.00 0.00 C ATOM 282 C ASP A 20 1.454 -0.261 -7.437 1.00 0.00 C ATOM 283 O ASP A 20 1.583 -0.988 -8.421 1.00 0.00 O ATOM 284 CB ASP A 20 2.707 1.615 -8.457 1.00 0.00 C ATOM 285 CG ASP A 20 1.445 1.929 -9.263 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.407 2.188 -8.616 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.547 1.903 -10.509 1.00 0.00 O ATOM 0 H ASP A 20 4.019 0.627 -5.763 1.00 0.00 H new ATOM 0 HA ASP A 20 2.094 1.538 -6.396 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.213 2.552 -8.223 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.385 1.034 -9.083 1.00 0.00 H new ATOM 292 N CYS A 21 0.468 -0.356 -6.558 1.00 0.00 N ATOM 293 CA CYS A 21 -0.568 -1.366 -6.701 1.00 0.00 C ATOM 294 C CYS A 21 -1.488 -0.950 -7.851 1.00 0.00 C ATOM 295 O CYS A 21 -2.339 -1.727 -8.281 1.00 0.00 O ATOM 296 CB CYS A 21 -1.341 -1.572 -5.397 1.00 0.00 C ATOM 297 SG CYS A 21 -1.416 -3.305 -4.814 1.00 0.00 S ATOM 0 H CYS A 21 0.364 0.250 -5.744 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.112 -2.329 -6.932 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.883 -0.961 -4.619 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.358 -1.205 -5.532 1.00 0.00 H new ATOM 302 N GLY A 22 -1.285 0.274 -8.316 1.00 0.00 N ATOM 303 CA GLY A 22 -2.085 0.802 -9.408 1.00 0.00 C ATOM 304 C GLY A 22 -3.579 0.693 -9.095 1.00 0.00 C ATOM 305 O GLY A 22 -4.228 -0.280 -9.477 1.00 0.00 O ATOM 0 H GLY A 22 -0.578 0.915 -7.956 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.822 1.845 -9.585 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.861 0.256 -10.325 1.00 0.00 H new ATOM 309 N TYR A 23 -4.081 1.704 -8.402 1.00 0.00 N ATOM 310 CA TYR A 23 -5.486 1.734 -8.034 1.00 0.00 C ATOM 311 C TYR A 23 -5.995 3.174 -7.929 1.00 0.00 C ATOM 312 O TYR A 23 -5.247 4.075 -7.554 1.00 0.00 O ATOM 313 CB TYR A 23 -5.575 1.074 -6.657 1.00 0.00 C ATOM 314 CG TYR A 23 -6.852 0.260 -6.439 1.00 0.00 C ATOM 315 CD1 TYR A 23 -7.348 -0.532 -7.455 1.00 0.00 C ATOM 316 CD2 TYR A 23 -7.509 0.317 -5.226 1.00 0.00 C ATOM 317 CE1 TYR A 23 -8.550 -1.298 -7.249 1.00 0.00 C ATOM 318 CE2 TYR A 23 -8.711 -0.449 -5.020 1.00 0.00 C ATOM 319 CZ TYR A 23 -9.172 -1.219 -6.042 1.00 0.00 C ATOM 320 OH TYR A 23 -10.307 -1.942 -5.848 1.00 0.00 O ATOM 0 H TYR A 23 -3.540 2.509 -8.086 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.090 1.222 -8.783 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.713 0.421 -6.522 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.513 1.846 -5.890 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.835 -0.577 -8.404 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.121 0.937 -4.431 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -8.949 -1.921 -8.036 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.234 -0.413 -4.076 1.00 0.00 H new ATOM 0 HH TYR A 23 -10.641 -1.789 -4.940 1.00 0.00 H new ATOM 330 N PRO A 24 -7.298 3.349 -8.277 1.00 0.00 N ATOM 331 CA PRO A 24 -7.916 4.663 -8.226 1.00 0.00 C ATOM 332 C PRO A 24 -8.209 5.076 -6.782 1.00 0.00 C ATOM 333 O PRO A 24 -7.455 5.844 -6.186 1.00 0.00 O ATOM 334 CB PRO A 24 -9.171 4.542 -9.075 1.00 0.00 C ATOM 335 CG PRO A 24 -9.455 3.053 -9.187 1.00 0.00 C ATOM 336 CD PRO A 24 -8.215 2.305 -8.725 1.00 0.00 C ATOM 0 HA PRO A 24 -7.265 5.448 -8.611 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.008 5.066 -8.613 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.021 4.986 -10.059 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.315 2.781 -8.574 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.700 2.788 -10.215 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.449 1.611 -7.918 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.782 1.718 -9.535 1.00 0.00 H new ATOM 344 N HIS A 25 -9.306 4.547 -6.260 1.00 0.00 N ATOM 345 CA HIS A 25 -9.709 4.851 -4.897 1.00 0.00 C ATOM 346 C HIS A 25 -8.687 4.267 -3.919 1.00 0.00 C ATOM 347 O HIS A 25 -8.747 3.084 -3.586 1.00 0.00 O ATOM 348 CB HIS A 25 -11.133 4.361 -4.630 1.00 0.00 C ATOM 349 CG HIS A 25 -11.203 3.060 -3.866 1.00 0.00 C ATOM 350 ND1 HIS A 25 -11.804 2.951 -2.624 1.00 0.00 N ATOM 351 CD2 HIS A 25 -10.741 1.816 -4.182 1.00 0.00 C ATOM 352 CE1 HIS A 25 -11.702 1.693 -2.220 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.043 0.992 -3.186 1.00 0.00 N ATOM 0 H HIS A 25 -9.929 3.910 -6.756 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.726 5.931 -4.750 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.671 5.127 -4.072 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.649 4.239 -5.583 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -12.249 3.710 -2.108 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.219 1.547 -5.088 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -12.075 1.293 -1.289 1.00 0.00 H new ATOM 362 N VAL A 26 -7.774 5.123 -3.485 1.00 0.00 N ATOM 363 CA VAL A 26 -6.741 4.707 -2.552 1.00 0.00 C ATOM 364 C VAL A 26 -6.766 5.626 -1.328 1.00 0.00 C ATOM 365 O VAL A 26 -6.649 6.843 -1.459 1.00 0.00 O ATOM 366 CB VAL A 26 -5.382 4.682 -3.253 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.314 3.547 -4.277 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.077 6.030 -3.907 1.00 0.00 C ATOM 0 H VAL A 26 -7.728 6.103 -3.762 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.929 3.692 -2.201 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.619 4.497 -2.497 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.337 3.552 -4.761 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.464 2.592 -3.773 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.092 3.687 -5.028 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.105 5.984 -4.398 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.846 6.259 -4.645 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.062 6.809 -3.145 1.00 0.00 H new ATOM 378 N THR A 27 -6.920 5.007 -0.167 1.00 0.00 N ATOM 379 CA THR A 27 -6.961 5.754 1.079 1.00 0.00 C ATOM 380 C THR A 27 -6.173 5.021 2.167 1.00 0.00 C ATOM 381 O THR A 27 -5.669 3.922 1.939 1.00 0.00 O ATOM 382 CB THR A 27 -8.429 5.984 1.443 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.751 4.890 2.297 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.364 5.810 0.245 1.00 0.00 C ATOM 0 H THR A 27 -7.018 3.997 -0.063 1.00 0.00 H new ATOM 0 HA THR A 27 -6.480 6.727 0.973 1.00 0.00 H new ATOM 0 HB THR A 27 -8.548 6.987 1.853 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.628 5.043 2.708 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.393 5.984 0.558 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.096 6.525 -0.533 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.270 4.797 -0.145 1.00 0.00 H new ATOM 392 N PRO A 28 -6.090 5.675 3.356 1.00 0.00 N ATOM 393 CA PRO A 28 -5.373 5.097 4.480 1.00 0.00 C ATOM 394 C PRO A 28 -6.177 3.964 5.120 1.00 0.00 C ATOM 395 O PRO A 28 -6.149 3.789 6.337 1.00 0.00 O ATOM 396 CB PRO A 28 -5.125 6.259 5.428 1.00 0.00 C ATOM 397 CG PRO A 28 -6.112 7.343 5.025 1.00 0.00 C ATOM 398 CD PRO A 28 -6.676 6.977 3.662 1.00 0.00 C ATOM 0 HA PRO A 28 -4.432 4.633 4.185 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.278 5.957 6.464 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.098 6.616 5.348 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.913 7.423 5.760 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.618 8.314 4.985 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.765 6.926 3.685 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.407 7.719 2.910 1.00 0.00 H new ATOM 406 N LYS A 29 -6.875 3.224 4.271 1.00 0.00 N ATOM 407 CA LYS A 29 -7.685 2.113 4.739 1.00 0.00 C ATOM 408 C LYS A 29 -8.312 1.402 3.537 1.00 0.00 C ATOM 409 O LYS A 29 -8.295 0.175 3.458 1.00 0.00 O ATOM 410 CB LYS A 29 -8.708 2.592 5.771 1.00 0.00 C ATOM 411 CG LYS A 29 -9.085 1.464 6.734 1.00 0.00 C ATOM 412 CD LYS A 29 -10.560 1.086 6.584 1.00 0.00 C ATOM 413 CE LYS A 29 -11.135 0.584 7.910 1.00 0.00 C ATOM 414 NZ LYS A 29 -12.564 0.950 8.027 1.00 0.00 N ATOM 0 H LYS A 29 -6.896 3.372 3.262 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.064 1.381 5.255 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.298 3.432 6.332 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.601 2.954 5.262 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.461 0.592 6.540 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.888 1.776 7.760 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.128 1.951 6.242 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.666 0.314 5.822 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.024 -0.498 7.975 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.575 1.012 8.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.939 0.602 8.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.662 1.985 7.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.097 0.521 7.244 1.00 0.00 H new ATOM 428 N GLU A 30 -8.849 2.205 2.630 1.00 0.00 N ATOM 429 CA GLU A 30 -9.480 1.669 1.436 1.00 0.00 C ATOM 430 C GLU A 30 -8.430 1.039 0.518 1.00 0.00 C ATOM 431 O GLU A 30 -8.684 0.012 -0.109 1.00 0.00 O ATOM 432 CB GLU A 30 -10.272 2.752 0.700 1.00 0.00 C ATOM 433 CG GLU A 30 -11.773 2.463 0.752 1.00 0.00 C ATOM 434 CD GLU A 30 -12.396 3.022 2.033 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.270 2.337 3.071 1.00 0.00 O ATOM 436 OE2 GLU A 30 -12.983 4.122 1.946 1.00 0.00 O ATOM 0 H GLU A 30 -8.860 3.223 2.698 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.183 0.893 1.738 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.069 3.724 1.149 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.944 2.806 -0.338 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -12.262 2.904 -0.117 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.942 1.387 0.701 1.00 0.00 H new ATOM 443 N CYS A 31 -7.272 1.681 0.469 1.00 0.00 N ATOM 444 CA CYS A 31 -6.182 1.197 -0.361 1.00 0.00 C ATOM 445 C CYS A 31 -5.586 -0.045 0.304 1.00 0.00 C ATOM 446 O CYS A 31 -5.034 -0.912 -0.372 1.00 0.00 O ATOM 447 CB CYS A 31 -5.127 2.280 -0.598 1.00 0.00 C ATOM 448 SG CYS A 31 -3.440 1.649 -0.924 1.00 0.00 S ATOM 0 H CYS A 31 -7.065 2.533 0.991 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.563 0.932 -1.347 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.440 2.894 -1.443 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.094 2.932 0.275 1.00 0.00 H new ATOM 453 N ASN A 32 -5.718 -0.092 1.622 1.00 0.00 N ATOM 454 CA ASN A 32 -5.200 -1.214 2.386 1.00 0.00 C ATOM 455 C ASN A 32 -6.318 -2.235 2.608 1.00 0.00 C ATOM 456 O ASN A 32 -6.110 -3.257 3.260 1.00 0.00 O ATOM 457 CB ASN A 32 -4.696 -0.760 3.758 1.00 0.00 C ATOM 458 CG ASN A 32 -4.362 -1.961 4.645 1.00 0.00 C ATOM 459 OD1 ASN A 32 -5.164 -2.419 5.442 1.00 0.00 O ATOM 460 ND2 ASN A 32 -3.136 -2.444 4.462 1.00 0.00 N ATOM 0 H ASN A 32 -6.176 0.629 2.180 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.375 -1.651 1.824 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.810 -0.136 3.636 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.454 -0.145 4.243 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -2.817 -3.246 5.006 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -2.515 -2.013 3.778 1.00 0.00 H new ATOM 467 N ASN A 33 -7.480 -1.922 2.053 1.00 0.00 N ATOM 468 CA ASN A 33 -8.631 -2.800 2.181 1.00 0.00 C ATOM 469 C ASN A 33 -8.683 -3.745 0.980 1.00 0.00 C ATOM 470 O ASN A 33 -9.002 -4.924 1.126 1.00 0.00 O ATOM 471 CB ASN A 33 -9.934 -1.998 2.209 1.00 0.00 C ATOM 472 CG ASN A 33 -11.134 -2.913 2.460 1.00 0.00 C ATOM 473 OD1 ASN A 33 -11.324 -3.450 3.538 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.932 -3.059 1.406 1.00 0.00 N ATOM 0 H ASN A 33 -7.649 -1.073 1.514 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.529 -3.356 3.113 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.881 -1.239 2.989 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.063 -1.474 1.262 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.761 -3.649 1.472 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.715 -2.580 0.532 1.00 0.00 H new ATOM 481 N ARG A 34 -8.364 -3.193 -0.182 1.00 0.00 N ATOM 482 CA ARG A 34 -8.370 -3.972 -1.408 1.00 0.00 C ATOM 483 C ARG A 34 -7.330 -5.092 -1.331 1.00 0.00 C ATOM 484 O ARG A 34 -7.467 -6.118 -1.995 1.00 0.00 O ATOM 485 CB ARG A 34 -8.071 -3.091 -2.622 1.00 0.00 C ATOM 486 CG ARG A 34 -8.820 -3.589 -3.860 1.00 0.00 C ATOM 487 CD ARG A 34 -8.530 -5.069 -4.117 1.00 0.00 C ATOM 488 NE ARG A 34 -8.935 -5.432 -5.494 1.00 0.00 N ATOM 489 CZ ARG A 34 -8.423 -6.462 -6.181 1.00 0.00 C ATOM 490 NH1 ARG A 34 -7.483 -7.238 -5.623 1.00 0.00 N ATOM 491 NH2 ARG A 34 -8.850 -6.717 -7.425 1.00 0.00 N ATOM 0 H ARG A 34 -8.100 -2.215 -0.300 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.365 -4.402 -1.522 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.359 -2.062 -2.408 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -6.999 -3.088 -2.818 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -9.892 -3.443 -3.725 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -8.525 -3.001 -4.729 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.468 -5.270 -3.977 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.069 -5.684 -3.396 1.00 0.00 H new ATOM 0 HE ARG A 34 -9.649 -4.862 -5.948 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -7.158 -7.044 -4.676 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -7.093 -8.022 -6.146 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -9.565 -6.127 -7.850 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -8.460 -7.501 -7.947 1.00 0.00 H new ATOM 505 N GLY A 35 -6.314 -4.857 -0.514 1.00 0.00 N ATOM 506 CA GLY A 35 -5.252 -5.833 -0.341 1.00 0.00 C ATOM 507 C GLY A 35 -3.914 -5.282 -0.840 1.00 0.00 C ATOM 508 O GLY A 35 -3.402 -5.723 -1.868 1.00 0.00 O ATOM 0 H GLY A 35 -6.204 -4.005 0.035 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.169 -6.102 0.712 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.499 -6.745 -0.884 1.00 0.00 H new ATOM 512 N CYS A 36 -3.387 -4.326 -0.089 1.00 0.00 N ATOM 513 CA CYS A 36 -2.119 -3.710 -0.443 1.00 0.00 C ATOM 514 C CYS A 36 -1.735 -2.730 0.668 1.00 0.00 C ATOM 515 O CYS A 36 -2.158 -2.887 1.812 1.00 0.00 O ATOM 516 CB CYS A 36 -2.184 -3.027 -1.810 1.00 0.00 C ATOM 517 SG CYS A 36 -0.809 -3.444 -2.943 1.00 0.00 S ATOM 0 H CYS A 36 -3.815 -3.963 0.763 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.350 -4.478 -0.531 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.125 -3.295 -2.290 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.198 -1.947 -1.661 1.00 0.00 H new ATOM 522 N CYS A 37 -0.938 -1.742 0.291 1.00 0.00 N ATOM 523 CA CYS A 37 -0.492 -0.736 1.241 1.00 0.00 C ATOM 524 C CYS A 37 -0.844 0.643 0.681 1.00 0.00 C ATOM 525 O CYS A 37 -0.886 0.832 -0.534 1.00 0.00 O ATOM 526 CB CYS A 37 1.003 -0.866 1.542 1.00 0.00 C ATOM 527 SG CYS A 37 1.414 -2.010 2.909 1.00 0.00 S ATOM 0 H CYS A 37 -0.589 -1.616 -0.659 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.001 -0.880 2.194 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.513 -1.203 0.639 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.398 0.121 1.782 1.00 0.00 H new ATOM 532 N PHE A 38 -1.087 1.573 1.593 1.00 0.00 N ATOM 533 CA PHE A 38 -1.434 2.929 1.205 1.00 0.00 C ATOM 534 C PHE A 38 -0.388 3.927 1.706 1.00 0.00 C ATOM 535 O PHE A 38 0.526 3.557 2.441 1.00 0.00 O ATOM 536 CB PHE A 38 -2.781 3.250 1.857 1.00 0.00 C ATOM 537 CG PHE A 38 -3.203 4.715 1.724 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.825 5.143 0.592 1.00 0.00 C ATOM 539 CD2 PHE A 38 -2.957 5.588 2.736 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.217 6.502 0.469 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.349 6.948 2.613 1.00 0.00 C ATOM 542 CZ PHE A 38 -3.970 7.376 1.481 1.00 0.00 C ATOM 0 H PHE A 38 -1.050 1.414 2.600 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.479 3.005 0.119 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.549 2.619 1.410 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.732 2.991 2.915 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.020 4.449 -0.212 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.463 5.248 3.634 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.712 6.842 -0.429 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.154 7.641 3.418 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.267 8.410 1.386 1.00 0.00 H new ATOM 552 N ASP A 39 -0.557 5.173 1.289 1.00 0.00 N ATOM 553 CA ASP A 39 0.361 6.227 1.686 1.00 0.00 C ATOM 554 C ASP A 39 -0.142 7.567 1.145 1.00 0.00 C ATOM 555 O ASP A 39 -0.750 7.620 0.077 1.00 0.00 O ATOM 556 CB ASP A 39 1.760 5.982 1.116 1.00 0.00 C ATOM 557 CG ASP A 39 2.702 7.186 1.176 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.222 7.445 2.283 1.00 0.00 O ATOM 559 OD2 ASP A 39 2.881 7.820 0.114 1.00 0.00 O ATOM 0 H ASP A 39 -1.317 5.477 0.680 1.00 0.00 H new ATOM 0 HA ASP A 39 0.412 6.238 2.775 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.217 5.154 1.658 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.663 5.667 0.077 1.00 0.00 H new ATOM 564 N SER A 40 0.130 8.616 1.907 1.00 0.00 N ATOM 565 CA SER A 40 -0.288 9.952 1.517 1.00 0.00 C ATOM 566 C SER A 40 0.838 10.952 1.786 1.00 0.00 C ATOM 567 O SER A 40 0.625 12.162 1.734 1.00 0.00 O ATOM 568 CB SER A 40 -1.558 10.371 2.260 1.00 0.00 C ATOM 569 OG SER A 40 -1.348 10.463 3.666 1.00 0.00 O ATOM 0 H SER A 40 0.635 8.568 2.792 1.00 0.00 H new ATOM 0 HA SER A 40 -0.510 9.943 0.450 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.899 11.334 1.881 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.351 9.650 2.058 1.00 0.00 H new ATOM 0 HG SER A 40 -2.181 10.735 4.104 1.00 0.00 H new ATOM 575 N ARG A 41 2.014 10.409 2.068 1.00 0.00 N ATOM 576 CA ARG A 41 3.174 11.238 2.346 1.00 0.00 C ATOM 577 C ARG A 41 3.485 12.134 1.146 1.00 0.00 C ATOM 578 O ARG A 41 3.617 13.349 1.291 1.00 0.00 O ATOM 579 CB ARG A 41 4.400 10.380 2.664 1.00 0.00 C ATOM 580 CG ARG A 41 5.282 11.054 3.718 1.00 0.00 C ATOM 581 CD ARG A 41 6.150 10.026 4.445 1.00 0.00 C ATOM 582 NE ARG A 41 7.119 10.715 5.327 1.00 0.00 N ATOM 583 CZ ARG A 41 7.844 10.100 6.272 1.00 0.00 C ATOM 584 NH1 ARG A 41 7.713 8.781 6.464 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.698 10.805 7.025 1.00 0.00 N ATOM 0 H ARG A 41 2.188 9.405 2.110 1.00 0.00 H new ATOM 0 HA ARG A 41 2.941 11.855 3.214 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.081 9.402 3.023 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.977 10.213 1.755 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.918 11.800 3.242 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.656 11.581 4.438 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.521 9.358 5.034 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.681 9.408 3.720 1.00 0.00 H new ATOM 0 HE ARG A 41 7.243 11.720 5.208 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.062 8.244 5.891 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.265 8.313 7.183 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.797 11.810 6.879 1.00 0.00 H new ATOM 0 HH22 ARG A 41 9.250 10.337 7.744 1.00 0.00 H new ATOM 599 N ILE A 42 3.592 11.501 -0.013 1.00 0.00 N ATOM 600 CA ILE A 42 3.885 12.227 -1.238 1.00 0.00 C ATOM 601 C ILE A 42 3.062 11.636 -2.385 1.00 0.00 C ATOM 602 O ILE A 42 2.993 10.418 -2.540 1.00 0.00 O ATOM 603 CB ILE A 42 5.392 12.240 -1.505 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.089 11.091 -0.775 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.999 13.598 -1.149 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.575 9.736 -1.268 1.00 0.00 C ATOM 0 H ILE A 42 3.481 10.494 -0.130 1.00 0.00 H new ATOM 0 HA ILE A 42 3.593 13.273 -1.141 1.00 0.00 H new ATOM 0 HB ILE A 42 5.551 12.085 -2.572 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.166 11.155 -0.933 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.918 11.180 0.298 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.071 13.581 -1.348 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.530 14.375 -1.752 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.829 13.807 -0.093 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.087 8.936 -0.733 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.503 9.666 -1.086 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.769 9.640 -2.336 1.00 0.00 H new ATOM 618 N PRO A 43 2.444 12.550 -3.179 1.00 0.00 N ATOM 619 CA PRO A 43 1.629 12.132 -4.307 1.00 0.00 C ATOM 620 C PRO A 43 2.503 11.661 -5.471 1.00 0.00 C ATOM 621 O PRO A 43 2.143 10.725 -6.183 1.00 0.00 O ATOM 622 CB PRO A 43 0.783 13.347 -4.653 1.00 0.00 C ATOM 623 CG PRO A 43 1.481 14.536 -4.014 1.00 0.00 C ATOM 624 CD PRO A 43 2.504 14.001 -3.025 1.00 0.00 C ATOM 0 HA PRO A 43 0.996 11.276 -4.074 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.705 13.474 -5.733 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.232 13.238 -4.271 1.00 0.00 H new ATOM 0 HG2 PRO A 43 1.968 15.146 -4.774 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.758 15.175 -3.507 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.502 14.381 -3.243 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.264 14.301 -2.005 1.00 0.00 H new ATOM 632 N GLY A 44 3.634 12.332 -5.628 1.00 0.00 N ATOM 633 CA GLY A 44 4.563 11.994 -6.693 1.00 0.00 C ATOM 634 C GLY A 44 4.651 10.479 -6.883 1.00 0.00 C ATOM 635 O GLY A 44 4.605 9.987 -8.010 1.00 0.00 O ATOM 0 H GLY A 44 3.928 13.108 -5.036 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.242 12.463 -7.623 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.550 12.393 -6.460 1.00 0.00 H new ATOM 639 N VAL A 45 4.778 9.781 -5.764 1.00 0.00 N ATOM 640 CA VAL A 45 4.873 8.331 -5.793 1.00 0.00 C ATOM 641 C VAL A 45 3.466 7.731 -5.772 1.00 0.00 C ATOM 642 O VAL A 45 2.485 8.447 -5.574 1.00 0.00 O ATOM 643 CB VAL A 45 5.750 7.841 -4.639 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.815 8.880 -4.280 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.900 7.483 -3.419 1.00 0.00 C ATOM 0 H VAL A 45 4.817 10.192 -4.832 1.00 0.00 H new ATOM 0 HA VAL A 45 5.354 7.998 -6.713 1.00 0.00 H new ATOM 0 HB VAL A 45 6.262 6.937 -4.968 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.425 8.507 -3.457 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.450 9.065 -5.147 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.330 9.809 -3.980 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.548 7.138 -2.613 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.348 8.363 -3.089 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.198 6.693 -3.684 1.00 0.00 H new ATOM 655 N PRO A 46 3.410 6.389 -5.983 1.00 0.00 N ATOM 656 CA PRO A 46 2.139 5.684 -5.990 1.00 0.00 C ATOM 657 C PRO A 46 1.597 5.518 -4.569 1.00 0.00 C ATOM 658 O PRO A 46 1.894 4.530 -3.899 1.00 0.00 O ATOM 659 CB PRO A 46 2.428 4.359 -6.675 1.00 0.00 C ATOM 660 CG PRO A 46 3.935 4.175 -6.609 1.00 0.00 C ATOM 661 CD PRO A 46 4.551 5.509 -6.221 1.00 0.00 C ATOM 0 HA PRO A 46 1.358 6.229 -6.521 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.912 3.540 -6.174 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.081 4.370 -7.708 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.194 3.408 -5.879 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.321 3.842 -7.572 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.171 5.415 -5.329 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.191 5.896 -7.014 1.00 0.00 H new ATOM 669 N TRP A 47 0.812 6.500 -4.151 1.00 0.00 N ATOM 670 CA TRP A 47 0.226 6.475 -2.822 1.00 0.00 C ATOM 671 C TRP A 47 0.013 5.012 -2.426 1.00 0.00 C ATOM 672 O TRP A 47 0.531 4.560 -1.406 1.00 0.00 O ATOM 673 CB TRP A 47 -1.062 7.300 -2.774 1.00 0.00 C ATOM 674 CG TRP A 47 -0.850 8.762 -2.377 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.244 9.515 -2.556 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.807 9.622 -1.724 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.063 10.793 -2.066 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.223 10.860 -1.544 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.122 9.364 -1.298 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.881 11.937 -0.936 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.765 10.450 -0.692 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.191 11.702 -0.504 1.00 0.00 C ATOM 0 H TRP A 47 0.568 7.318 -4.709 1.00 0.00 H new ATOM 0 HA TRP A 47 0.896 6.938 -2.097 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.540 7.266 -3.753 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.751 6.838 -2.067 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.152 9.166 -3.024 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.747 11.549 -2.084 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.599 8.404 -1.428 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.403 12.897 -0.808 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.778 10.305 -0.346 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.754 12.490 -0.026 1.00 0.00 H new ATOM 693 N CYS A 48 -0.749 4.313 -3.255 1.00 0.00 N ATOM 694 CA CYS A 48 -1.036 2.911 -3.004 1.00 0.00 C ATOM 695 C CYS A 48 0.053 2.070 -3.675 1.00 0.00 C ATOM 696 O CYS A 48 0.236 2.141 -4.889 1.00 0.00 O ATOM 697 CB CYS A 48 -2.435 2.524 -3.488 1.00 0.00 C ATOM 698 SG CYS A 48 -3.130 1.022 -2.707 1.00 0.00 S ATOM 0 H CYS A 48 -1.176 4.691 -4.100 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.030 2.723 -1.930 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.112 3.358 -3.303 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.402 2.373 -4.567 1.00 0.00 H new ATOM 703 N PHE A 49 0.746 1.294 -2.855 1.00 0.00 N ATOM 704 CA PHE A 49 1.812 0.441 -3.354 1.00 0.00 C ATOM 705 C PHE A 49 1.837 -0.896 -2.611 1.00 0.00 C ATOM 706 O PHE A 49 1.192 -1.046 -1.574 1.00 0.00 O ATOM 707 CB PHE A 49 3.129 1.177 -3.101 1.00 0.00 C ATOM 708 CG PHE A 49 3.258 1.755 -1.691 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.455 0.925 -0.631 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.176 3.099 -1.496 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.575 1.462 0.678 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.296 3.635 -0.187 1.00 0.00 C ATOM 713 CZ PHE A 49 3.493 2.806 0.873 1.00 0.00 C ATOM 0 H PHE A 49 0.590 1.238 -1.848 1.00 0.00 H new ATOM 0 HA PHE A 49 1.659 0.234 -4.413 1.00 0.00 H new ATOM 0 HB2 PHE A 49 3.957 0.490 -3.278 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.226 1.986 -3.825 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.520 -0.142 -0.785 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.020 3.758 -2.337 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.731 0.803 1.519 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.231 4.702 -0.033 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.584 3.214 1.869 1.00 0.00 H new ATOM 723 N LYS A 50 2.588 -1.833 -3.170 1.00 0.00 N ATOM 724 CA LYS A 50 2.706 -3.152 -2.573 1.00 0.00 C ATOM 725 C LYS A 50 3.522 -3.053 -1.283 1.00 0.00 C ATOM 726 O LYS A 50 4.175 -2.040 -1.033 1.00 0.00 O ATOM 727 CB LYS A 50 3.275 -4.149 -3.585 1.00 0.00 C ATOM 728 CG LYS A 50 2.550 -4.042 -4.928 1.00 0.00 C ATOM 729 CD LYS A 50 3.059 -5.097 -5.912 1.00 0.00 C ATOM 730 CE LYS A 50 2.187 -6.353 -5.871 1.00 0.00 C ATOM 731 NZ LYS A 50 2.268 -7.083 -7.156 1.00 0.00 N ATOM 0 H LYS A 50 3.121 -1.705 -4.030 1.00 0.00 H new ATOM 0 HA LYS A 50 1.723 -3.535 -2.300 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.339 -3.961 -3.726 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.179 -5.163 -3.196 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.478 -4.167 -4.777 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.699 -3.047 -5.347 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.063 -4.686 -6.921 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.089 -5.358 -5.670 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.511 -7.001 -5.057 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.152 -6.078 -5.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.670 -7.933 -7.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.937 -6.468 -7.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.254 -7.362 -7.335 1.00 0.00 H new ATOM 745 N PRO A 51 3.457 -4.145 -0.475 1.00 0.00 N ATOM 746 CA PRO A 51 4.181 -4.191 0.783 1.00 0.00 C ATOM 747 C PRO A 51 5.677 -4.411 0.547 1.00 0.00 C ATOM 748 O PRO A 51 6.067 -5.340 -0.158 1.00 0.00 O ATOM 749 CB PRO A 51 3.531 -5.316 1.571 1.00 0.00 C ATOM 750 CG PRO A 51 2.783 -6.160 0.552 1.00 0.00 C ATOM 751 CD PRO A 51 2.694 -5.362 -0.739 1.00 0.00 C ATOM 0 HA PRO A 51 4.125 -3.253 1.335 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.280 -5.909 2.095 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.851 -4.922 2.326 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.302 -7.103 0.383 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.786 -6.406 0.918 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.113 -5.918 -1.578 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.659 -5.133 -0.993 1.00 0.00 H new ATOM 759 N LEU A 52 6.473 -3.542 1.151 1.00 0.00 N ATOM 760 CA LEU A 52 7.917 -3.630 1.016 1.00 0.00 C ATOM 761 C LEU A 52 8.332 -5.102 0.974 1.00 0.00 C ATOM 762 O LEU A 52 7.824 -5.916 1.743 1.00 0.00 O ATOM 763 CB LEU A 52 8.609 -2.828 2.120 1.00 0.00 C ATOM 764 CG LEU A 52 10.068 -3.193 2.400 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.758 -2.101 3.220 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.172 -4.564 3.070 1.00 0.00 C ATOM 0 H LEU A 52 6.145 -2.773 1.736 1.00 0.00 H new ATOM 0 HA LEU A 52 8.239 -3.180 0.077 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.564 -1.771 1.857 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.041 -2.952 3.042 1.00 0.00 H new ATOM 0 HG LEU A 52 10.592 -3.260 1.447 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.794 -2.385 3.405 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.732 -1.161 2.669 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.240 -1.978 4.171 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.220 -4.799 3.258 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.628 -4.549 4.015 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.742 -5.322 2.416 1.00 0.00 H new ATOM 778 N GLN A 53 9.251 -5.399 0.067 1.00 0.00 N ATOM 779 CA GLN A 53 9.740 -6.759 -0.086 1.00 0.00 C ATOM 780 C GLN A 53 10.396 -7.236 1.212 1.00 0.00 C ATOM 781 O GLN A 53 11.619 -7.209 1.340 1.00 0.00 O ATOM 782 CB GLN A 53 10.713 -6.863 -1.262 1.00 0.00 C ATOM 783 CG GLN A 53 11.679 -5.677 -1.281 1.00 0.00 C ATOM 784 CD GLN A 53 11.351 -4.721 -2.430 1.00 0.00 C ATOM 785 OE1 GLN A 53 11.060 -5.124 -3.544 1.00 0.00 O ATOM 786 NE2 GLN A 53 11.413 -3.434 -2.097 1.00 0.00 N ATOM 0 H GLN A 53 9.670 -4.721 -0.570 1.00 0.00 H new ATOM 0 HA GLN A 53 8.891 -7.408 -0.301 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.276 -7.794 -1.192 1.00 0.00 H new ATOM 0 HB3 GLN A 53 10.155 -6.897 -2.198 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.624 -5.143 -0.332 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.702 -6.038 -1.385 1.00 0.00 H new ATOM 0 HE21 GLN A 53 11.663 -3.165 -1.145 1.00 0.00 H new ATOM 0 HE22 GLN A 53 11.210 -2.717 -2.793 1.00 0.00 H new