USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 339 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 40 CYS SG : rot 180:sc= 0.0974 USER MOD Set 1.2: A 43 CYS SG : rot 180:sc= -0.0622 USER MOD Single : A 10 SER OG : rot 32:sc= 0.0235 USER MOD Single : A 14 CYS SG : rot 150:sc= -0.407 USER MOD Single : A 19 LYS NZ :NH3+ 151:sc= 1.26 (180deg=1.02) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 148:sc= 0 (180deg=-0.0119) USER MOD Single : A 39 HIS : no HE2:sc= 0.948 K(o=0.95,f=-2.9!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 HIS : no HD1:sc= -0.291 X(o=-0.29,f=-0.3) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= 0.357 K(o=0.36,f=-4.9!) USER MOD Single : A 52 MET CE :methyl -179:sc= 0 (180deg=-0.000976) USER MOD ----------------------------------------------------------------- ATOM 139 N SER A 10 9.502 3.356 10.762 1.00 10.00 N ATOM 140 CA SER A 10 10.665 2.468 10.624 1.00 10.00 C ATOM 141 C SER A 10 11.417 2.420 11.963 1.00 10.00 C ATOM 142 O SER A 10 11.186 3.268 12.833 1.00 10.00 O ATOM 143 CB SER A 10 11.602 2.978 9.516 1.00 10.00 C ATOM 144 OG SER A 10 10.961 2.959 8.249 1.00 10.00 O ATOM 0 HA SER A 10 10.325 1.468 10.353 1.00 10.00 H new ATOM 0 HB2 SER A 10 11.924 3.993 9.748 1.00 10.00 H new ATOM 0 HB3 SER A 10 12.499 2.359 9.482 1.00 10.00 H new ATOM 0 HG SER A 10 10.002 3.126 8.365 1.00 10.00 H new ATOM 150 N ARG A 11 12.357 1.473 12.133 1.00 10.00 N ATOM 151 CA ARG A 11 13.142 1.327 13.382 1.00 10.00 C ATOM 152 C ARG A 11 13.854 2.617 13.789 1.00 10.00 C ATOM 153 O ARG A 11 13.969 2.900 14.974 1.00 10.00 O ATOM 154 CB ARG A 11 14.183 0.200 13.256 1.00 10.00 C ATOM 155 CG ARG A 11 13.546 -1.190 13.124 1.00 10.00 C ATOM 156 CD ARG A 11 14.577 -2.325 13.214 1.00 10.00 C ATOM 157 NE ARG A 11 15.034 -2.564 14.601 1.00 10.00 N ATOM 158 CZ ARG A 11 16.238 -2.358 15.108 1.00 10.00 C ATOM 159 NH1 ARG A 11 17.226 -1.825 14.453 1.00 10.00 N ATOM 160 NH2 ARG A 11 16.520 -2.689 16.327 1.00 10.00 N ATOM 0 H ARG A 11 12.596 0.789 11.416 1.00 10.00 H new ATOM 0 HA ARG A 11 12.419 1.079 14.159 1.00 10.00 H new ATOM 0 HB2 ARG A 11 14.813 0.390 12.387 1.00 10.00 H new ATOM 0 HB3 ARG A 11 14.834 0.214 14.130 1.00 10.00 H new ATOM 0 HG2 ARG A 11 12.800 -1.319 13.908 1.00 10.00 H new ATOM 0 HG3 ARG A 11 13.021 -1.256 12.171 1.00 10.00 H new ATOM 0 HD2 ARG A 11 14.141 -3.241 12.815 1.00 10.00 H new ATOM 0 HD3 ARG A 11 15.436 -2.082 12.588 1.00 10.00 H new ATOM 0 HE ARG A 11 14.334 -2.933 15.245 1.00 10.00 H new ATOM 0 HH11 ARG A 11 17.098 -1.536 13.483 1.00 10.00 H new ATOM 0 HH12 ARG A 11 18.129 -1.696 14.909 1.00 10.00 H new ATOM 0 HH21 ARG A 11 15.807 -3.118 16.917 1.00 10.00 H new ATOM 0 HH22 ARG A 11 17.455 -2.521 16.698 1.00 10.00 H new ATOM 174 N GLU A 12 14.277 3.416 12.813 1.00 10.00 N ATOM 175 CA GLU A 12 14.958 4.708 12.991 1.00 10.00 C ATOM 176 C GLU A 12 14.147 5.712 13.836 1.00 10.00 C ATOM 177 O GLU A 12 14.716 6.428 14.662 1.00 10.00 O ATOM 178 CB GLU A 12 15.213 5.280 11.586 1.00 10.00 C ATOM 179 CG GLU A 12 16.065 6.557 11.555 1.00 10.00 C ATOM 180 CD GLU A 12 16.104 7.141 10.129 1.00 10.00 C ATOM 181 OE1 GLU A 12 16.806 6.582 9.250 1.00 10.00 O ATOM 182 OE2 GLU A 12 15.411 8.156 9.868 1.00 10.00 O ATOM 0 H GLU A 12 14.152 3.175 11.830 1.00 10.00 H new ATOM 0 HA GLU A 12 15.886 4.545 13.540 1.00 10.00 H new ATOM 0 HB2 GLU A 12 15.705 4.517 10.982 1.00 10.00 H new ATOM 0 HB3 GLU A 12 14.253 5.489 11.115 1.00 10.00 H new ATOM 0 HG2 GLU A 12 15.654 7.293 12.245 1.00 10.00 H new ATOM 0 HG3 GLU A 12 17.078 6.335 11.892 1.00 10.00 H new ATOM 189 N ARG A 13 12.816 5.752 13.670 1.00 10.00 N ATOM 190 CA ARG A 13 11.922 6.660 14.418 1.00 10.00 C ATOM 191 C ARG A 13 11.869 6.309 15.907 1.00 10.00 C ATOM 192 O ARG A 13 12.012 7.184 16.761 1.00 10.00 O ATOM 193 CB ARG A 13 10.522 6.649 13.783 1.00 10.00 C ATOM 194 CG ARG A 13 10.505 7.119 12.318 1.00 10.00 C ATOM 195 CD ARG A 13 11.096 8.520 12.098 1.00 10.00 C ATOM 196 NE ARG A 13 11.075 8.901 10.671 1.00 10.00 N ATOM 197 CZ ARG A 13 10.075 9.439 9.995 1.00 10.00 C ATOM 198 NH1 ARG A 13 8.919 9.695 10.541 1.00 10.00 N ATOM 199 NH2 ARG A 13 10.221 9.731 8.734 1.00 10.00 N ATOM 0 H ARG A 13 12.323 5.152 13.009 1.00 10.00 H new ATOM 0 HA ARG A 13 12.326 7.670 14.355 1.00 10.00 H new ATOM 0 HB2 ARG A 13 10.116 5.639 13.836 1.00 10.00 H new ATOM 0 HB3 ARG A 13 9.862 7.289 14.369 1.00 10.00 H new ATOM 0 HG2 ARG A 13 11.061 6.403 11.712 1.00 10.00 H new ATOM 0 HG3 ARG A 13 9.476 7.110 11.958 1.00 10.00 H new ATOM 0 HD2 ARG A 13 10.531 9.249 12.678 1.00 10.00 H new ATOM 0 HD3 ARG A 13 12.121 8.545 12.467 1.00 10.00 H new ATOM 0 HE ARG A 13 11.932 8.729 10.146 1.00 10.00 H new ATOM 0 HH11 ARG A 13 8.761 9.479 11.525 1.00 10.00 H new ATOM 0 HH12 ARG A 13 8.173 10.111 9.984 1.00 10.00 H new ATOM 0 HH21 ARG A 13 11.108 9.544 8.267 1.00 10.00 H new ATOM 0 HH22 ARG A 13 9.448 10.146 8.214 1.00 10.00 H new ATOM 213 N CYS A 14 11.727 5.020 16.211 1.00 10.00 N ATOM 214 CA CYS A 14 11.758 4.488 17.576 1.00 10.00 C ATOM 215 C CYS A 14 13.172 4.591 18.191 1.00 10.00 C ATOM 216 O CYS A 14 13.334 4.943 19.360 1.00 10.00 O ATOM 217 CB CYS A 14 11.271 3.037 17.518 1.00 10.00 C ATOM 218 SG CYS A 14 10.912 2.466 19.199 1.00 10.00 S ATOM 0 H CYS A 14 11.584 4.300 15.502 1.00 10.00 H new ATOM 0 HA CYS A 14 11.106 5.074 18.223 1.00 10.00 H new ATOM 0 HB2 CYS A 14 10.378 2.964 16.897 1.00 10.00 H new ATOM 0 HB3 CYS A 14 12.030 2.403 17.060 1.00 10.00 H new ATOM 0 HG CYS A 14 9.963 1.579 19.162 1.00 10.00 H new ATOM 224 N ALA A 15 14.205 4.328 17.384 1.00 10.00 N ATOM 225 CA ALA A 15 15.610 4.402 17.783 1.00 10.00 C ATOM 226 C ALA A 15 16.017 5.817 18.217 1.00 10.00 C ATOM 227 O ALA A 15 16.722 5.964 19.211 1.00 10.00 O ATOM 228 CB ALA A 15 16.489 3.945 16.613 1.00 10.00 C ATOM 0 H ALA A 15 14.081 4.051 16.410 1.00 10.00 H new ATOM 0 HA ALA A 15 15.750 3.747 18.643 1.00 10.00 H new ATOM 0 HB1 ALA A 15 17.538 3.998 16.904 1.00 10.00 H new ATOM 0 HB2 ALA A 15 16.237 2.918 16.348 1.00 10.00 H new ATOM 0 HB3 ALA A 15 16.318 4.594 15.754 1.00 10.00 H new ATOM 234 N ASP A 16 15.572 6.864 17.514 1.00 10.00 N ATOM 235 CA ASP A 16 15.886 8.255 17.868 1.00 10.00 C ATOM 236 C ASP A 16 15.375 8.638 19.271 1.00 10.00 C ATOM 237 O ASP A 16 16.053 9.359 20.004 1.00 10.00 O ATOM 238 CB ASP A 16 15.329 9.197 16.796 1.00 10.00 C ATOM 239 CG ASP A 16 15.950 10.597 16.912 1.00 10.00 C ATOM 240 OD1 ASP A 16 17.178 10.718 16.678 1.00 10.00 O ATOM 241 OD2 ASP A 16 15.218 11.570 17.209 1.00 10.00 O ATOM 0 H ASP A 16 14.985 6.773 16.685 1.00 10.00 H new ATOM 0 HA ASP A 16 16.971 8.354 17.904 1.00 10.00 H new ATOM 0 HB2 ASP A 16 15.532 8.787 15.807 1.00 10.00 H new ATOM 0 HB3 ASP A 16 14.246 9.267 16.896 1.00 10.00 H new ATOM 246 N ALA A 17 14.215 8.106 19.675 1.00 10.00 N ATOM 247 CA ALA A 17 13.652 8.305 21.013 1.00 10.00 C ATOM 248 C ALA A 17 14.511 7.638 22.114 1.00 10.00 C ATOM 249 O ALA A 17 14.614 8.158 23.226 1.00 10.00 O ATOM 250 CB ALA A 17 12.207 7.790 21.028 1.00 10.00 C ATOM 0 H ALA A 17 13.636 7.519 19.074 1.00 10.00 H new ATOM 0 HA ALA A 17 13.655 9.371 21.240 1.00 10.00 H new ATOM 0 HB1 ALA A 17 11.780 7.934 22.020 1.00 10.00 H new ATOM 0 HB2 ALA A 17 11.617 8.341 20.295 1.00 10.00 H new ATOM 0 HB3 ALA A 17 12.196 6.729 20.779 1.00 10.00 H new ATOM 256 N LEU A 18 15.141 6.496 21.809 1.00 10.00 N ATOM 257 CA LEU A 18 16.057 5.767 22.687 1.00 10.00 C ATOM 258 C LEU A 18 17.436 6.463 22.742 1.00 10.00 C ATOM 259 O LEU A 18 18.005 6.626 23.819 1.00 10.00 O ATOM 260 CB LEU A 18 16.070 4.321 22.152 1.00 10.00 C ATOM 261 CG LEU A 18 17.251 3.438 22.553 1.00 10.00 C ATOM 262 CD1 LEU A 18 17.405 3.243 24.063 1.00 10.00 C ATOM 263 CD2 LEU A 18 17.072 2.057 21.921 1.00 10.00 C ATOM 0 H LEU A 18 15.019 6.038 20.906 1.00 10.00 H new ATOM 0 HA LEU A 18 15.743 5.755 23.731 1.00 10.00 H new ATOM 0 HB2 LEU A 18 15.154 3.831 22.482 1.00 10.00 H new ATOM 0 HB3 LEU A 18 16.034 4.363 21.063 1.00 10.00 H new ATOM 0 HG LEU A 18 18.146 3.951 22.200 1.00 10.00 H new ATOM 0 HD11 LEU A 18 18.266 2.604 24.261 1.00 10.00 H new ATOM 0 HD12 LEU A 18 17.553 4.211 24.542 1.00 10.00 H new ATOM 0 HD13 LEU A 18 16.506 2.774 24.463 1.00 10.00 H new ATOM 0 HD21 LEU A 18 17.909 1.418 22.200 1.00 10.00 H new ATOM 0 HD22 LEU A 18 16.142 1.612 22.275 1.00 10.00 H new ATOM 0 HD23 LEU A 18 17.037 2.155 20.836 1.00 10.00 H new ATOM 275 N LYS A 19 17.972 6.913 21.598 1.00 10.00 N ATOM 276 CA LYS A 19 19.238 7.612 21.424 1.00 10.00 C ATOM 277 C LYS A 19 19.421 8.824 22.352 1.00 10.00 C ATOM 278 O LYS A 19 20.519 9.039 22.865 1.00 10.00 O ATOM 279 CB LYS A 19 19.255 8.025 19.943 1.00 10.00 C ATOM 280 CG LYS A 19 20.654 8.380 19.475 1.00 10.00 C ATOM 281 CD LYS A 19 20.642 9.307 18.250 1.00 10.00 C ATOM 282 CE LYS A 19 20.034 8.641 17.007 1.00 10.00 C ATOM 283 NZ LYS A 19 19.655 9.653 15.988 1.00 10.00 N ATOM 0 H LYS A 19 17.490 6.784 20.708 1.00 10.00 H new ATOM 0 HA LYS A 19 20.070 6.962 21.694 1.00 10.00 H new ATOM 0 HB2 LYS A 19 18.863 7.211 19.334 1.00 10.00 H new ATOM 0 HB3 LYS A 19 18.594 8.879 19.796 1.00 10.00 H new ATOM 0 HG2 LYS A 19 21.195 8.864 20.288 1.00 10.00 H new ATOM 0 HG3 LYS A 19 21.196 7.466 19.231 1.00 10.00 H new ATOM 0 HD2 LYS A 19 20.077 10.208 18.487 1.00 10.00 H new ATOM 0 HD3 LYS A 19 21.662 9.620 18.027 1.00 10.00 H new ATOM 0 HE2 LYS A 19 20.751 7.940 16.579 1.00 10.00 H new ATOM 0 HE3 LYS A 19 19.156 8.063 17.294 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 19.720 9.232 15.039 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 18.680 9.970 16.160 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 20.300 10.467 16.050 1.00 10.00 H new ATOM 297 N THR A 20 18.366 9.611 22.575 1.00 10.00 N ATOM 298 CA THR A 20 18.403 10.809 23.438 1.00 10.00 C ATOM 299 C THR A 20 18.458 10.506 24.943 1.00 10.00 C ATOM 300 O THR A 20 18.794 11.401 25.723 1.00 10.00 O ATOM 301 CB THR A 20 17.216 11.747 23.161 1.00 10.00 C ATOM 302 OG1 THR A 20 15.996 11.050 23.280 1.00 10.00 O ATOM 303 CG2 THR A 20 17.285 12.352 21.757 1.00 10.00 C ATOM 0 H THR A 20 17.450 9.439 22.161 1.00 10.00 H new ATOM 0 HA THR A 20 19.340 11.299 23.173 1.00 10.00 H new ATOM 0 HB THR A 20 17.271 12.548 23.899 1.00 10.00 H new ATOM 0 HG1 THR A 20 15.251 11.662 23.102 1.00 10.00 H new ATOM 0 HG21 THR A 20 16.429 13.008 21.601 1.00 10.00 H new ATOM 0 HG22 THR A 20 18.206 12.926 21.653 1.00 10.00 H new ATOM 0 HG23 THR A 20 17.270 11.553 21.015 1.00 10.00 H new ATOM 311 N LEU A 21 18.172 9.270 25.380 1.00 10.00 N ATOM 312 CA LEU A 21 18.254 8.872 26.788 1.00 10.00 C ATOM 313 C LEU A 21 19.724 8.849 27.267 1.00 10.00 C ATOM 314 O LEU A 21 20.614 8.569 26.452 1.00 10.00 O ATOM 315 CB LEU A 21 17.609 7.485 26.971 1.00 10.00 C ATOM 316 CG LEU A 21 16.128 7.380 26.555 1.00 10.00 C ATOM 317 CD1 LEU A 21 15.628 5.951 26.781 1.00 10.00 C ATOM 318 CD2 LEU A 21 15.224 8.330 27.346 1.00 10.00 C ATOM 0 H LEU A 21 17.876 8.516 24.760 1.00 10.00 H new ATOM 0 HA LEU A 21 17.714 9.602 27.391 1.00 10.00 H new ATOM 0 HB2 LEU A 21 18.182 6.759 26.395 1.00 10.00 H new ATOM 0 HB3 LEU A 21 17.695 7.200 28.019 1.00 10.00 H new ATOM 0 HG LEU A 21 16.079 7.656 25.502 1.00 10.00 H new ATOM 0 HD11 LEU A 21 14.581 5.881 26.486 1.00 10.00 H new ATOM 0 HD12 LEU A 21 16.221 5.259 26.183 1.00 10.00 H new ATOM 0 HD13 LEU A 21 15.726 5.694 27.836 1.00 10.00 H new ATOM 0 HD21 LEU A 21 14.193 8.214 27.012 1.00 10.00 H new ATOM 0 HD22 LEU A 21 15.290 8.095 28.408 1.00 10.00 H new ATOM 0 HD23 LEU A 21 15.545 9.359 27.182 1.00 10.00 H new ATOM 330 N PRO A 22 20.016 9.125 28.556 1.00 10.00 N ATOM 331 CA PRO A 22 21.380 9.108 29.092 1.00 10.00 C ATOM 332 C PRO A 22 22.119 7.792 28.808 1.00 10.00 C ATOM 333 O PRO A 22 21.561 6.708 28.989 1.00 10.00 O ATOM 334 CB PRO A 22 21.244 9.350 30.601 1.00 10.00 C ATOM 335 CG PRO A 22 19.906 10.071 30.736 1.00 10.00 C ATOM 336 CD PRO A 22 19.069 9.473 29.607 1.00 10.00 C ATOM 0 HA PRO A 22 21.982 9.877 28.608 1.00 10.00 H new ATOM 0 HB2 PRO A 22 21.251 8.413 31.158 1.00 10.00 H new ATOM 0 HB3 PRO A 22 22.065 9.956 30.984 1.00 10.00 H new ATOM 0 HG2 PRO A 22 19.451 9.895 31.711 1.00 10.00 H new ATOM 0 HG3 PRO A 22 20.017 11.150 30.626 1.00 10.00 H new ATOM 0 HD2 PRO A 22 18.522 8.594 29.948 1.00 10.00 H new ATOM 0 HD3 PRO A 22 18.330 10.188 29.247 1.00 10.00 H new ATOM 344 N ASP A 23 23.384 7.876 28.390 1.00 10.00 N ATOM 345 CA ASP A 23 24.219 6.702 28.091 1.00 10.00 C ATOM 346 C ASP A 23 24.320 5.741 29.287 1.00 10.00 C ATOM 347 O ASP A 23 24.202 4.527 29.135 1.00 10.00 O ATOM 348 CB ASP A 23 25.612 7.184 27.674 1.00 10.00 C ATOM 349 CG ASP A 23 26.509 6.021 27.214 1.00 10.00 C ATOM 350 OD1 ASP A 23 26.262 5.464 26.119 1.00 10.00 O ATOM 351 OD2 ASP A 23 27.479 5.682 27.932 1.00 10.00 O ATOM 0 H ASP A 23 23.864 8.764 28.247 1.00 10.00 H new ATOM 0 HA ASP A 23 23.752 6.144 27.279 1.00 10.00 H new ATOM 0 HB2 ASP A 23 25.518 7.911 26.867 1.00 10.00 H new ATOM 0 HB3 ASP A 23 26.084 7.697 28.512 1.00 10.00 H new ATOM 356 N GLU A 24 24.490 6.300 30.488 1.00 10.00 N ATOM 357 CA GLU A 24 24.559 5.544 31.747 1.00 10.00 C ATOM 358 C GLU A 24 23.232 4.842 32.088 1.00 10.00 C ATOM 359 O GLU A 24 23.239 3.719 32.590 1.00 10.00 O ATOM 360 CB GLU A 24 24.961 6.478 32.902 1.00 10.00 C ATOM 361 CG GLU A 24 26.370 7.063 32.728 1.00 10.00 C ATOM 362 CD GLU A 24 26.768 7.921 33.944 1.00 10.00 C ATOM 363 OE1 GLU A 24 26.438 9.133 33.974 1.00 10.00 O ATOM 364 OE2 GLU A 24 27.422 7.394 34.879 1.00 10.00 O ATOM 0 H GLU A 24 24.585 7.307 30.618 1.00 10.00 H new ATOM 0 HA GLU A 24 25.314 4.769 31.612 1.00 10.00 H new ATOM 0 HB2 GLU A 24 24.240 7.292 32.973 1.00 10.00 H new ATOM 0 HB3 GLU A 24 24.914 5.928 33.842 1.00 10.00 H new ATOM 0 HG2 GLU A 24 27.089 6.254 32.598 1.00 10.00 H new ATOM 0 HG3 GLU A 24 26.406 7.670 31.823 1.00 10.00 H new ATOM 371 N GLU A 25 22.085 5.464 31.789 1.00 10.00 N ATOM 372 CA GLU A 25 20.760 4.866 32.010 1.00 10.00 C ATOM 373 C GLU A 25 20.519 3.698 31.039 1.00 10.00 C ATOM 374 O GLU A 25 20.089 2.622 31.455 1.00 10.00 O ATOM 375 CB GLU A 25 19.671 5.945 31.890 1.00 10.00 C ATOM 376 CG GLU A 25 18.288 5.417 32.291 1.00 10.00 C ATOM 377 CD GLU A 25 17.256 6.558 32.356 1.00 10.00 C ATOM 378 OE1 GLU A 25 17.124 7.201 33.427 1.00 10.00 O ATOM 379 OE2 GLU A 25 16.560 6.814 31.343 1.00 10.00 O ATOM 0 H GLU A 25 22.048 6.400 31.385 1.00 10.00 H new ATOM 0 HA GLU A 25 20.717 4.456 33.019 1.00 10.00 H new ATOM 0 HB2 GLU A 25 19.931 6.794 32.522 1.00 10.00 H new ATOM 0 HB3 GLU A 25 19.635 6.311 30.864 1.00 10.00 H new ATOM 0 HG2 GLU A 25 17.960 4.666 31.572 1.00 10.00 H new ATOM 0 HG3 GLU A 25 18.351 4.924 33.261 1.00 10.00 H new ATOM 386 N VAL A 26 20.854 3.883 29.756 1.00 10.00 N ATOM 387 CA VAL A 26 20.764 2.835 28.724 1.00 10.00 C ATOM 388 C VAL A 26 21.677 1.659 29.095 1.00 10.00 C ATOM 389 O VAL A 26 21.236 0.509 29.098 1.00 10.00 O ATOM 390 CB VAL A 26 21.099 3.424 27.337 1.00 10.00 C ATOM 391 CG1 VAL A 26 21.233 2.362 26.240 1.00 10.00 C ATOM 392 CG2 VAL A 26 19.997 4.397 26.891 1.00 10.00 C ATOM 0 H VAL A 26 21.199 4.774 29.398 1.00 10.00 H new ATOM 0 HA VAL A 26 19.744 2.454 28.673 1.00 10.00 H new ATOM 0 HB VAL A 26 22.060 3.924 27.459 1.00 10.00 H new ATOM 0 HG11 VAL A 26 21.469 2.846 25.292 1.00 10.00 H new ATOM 0 HG12 VAL A 26 22.031 1.667 26.502 1.00 10.00 H new ATOM 0 HG13 VAL A 26 20.294 1.816 26.145 1.00 10.00 H new ATOM 0 HG21 VAL A 26 20.246 4.805 25.911 1.00 10.00 H new ATOM 0 HG22 VAL A 26 19.046 3.868 26.832 1.00 10.00 H new ATOM 0 HG23 VAL A 26 19.916 5.210 27.612 1.00 10.00 H new ATOM 402 N ASP A 27 22.930 1.933 29.473 1.00 10.00 N ATOM 403 CA ASP A 27 23.892 0.918 29.919 1.00 10.00 C ATOM 404 C ASP A 27 23.404 0.156 31.166 1.00 10.00 C ATOM 405 O ASP A 27 23.577 -1.059 31.243 1.00 10.00 O ATOM 406 CB ASP A 27 25.250 1.580 30.180 1.00 10.00 C ATOM 407 CG ASP A 27 26.322 0.554 30.586 1.00 10.00 C ATOM 408 OD1 ASP A 27 26.786 -0.215 29.710 1.00 10.00 O ATOM 409 OD2 ASP A 27 26.722 0.530 31.775 1.00 10.00 O ATOM 0 H ASP A 27 23.310 2.879 29.478 1.00 10.00 H new ATOM 0 HA ASP A 27 23.994 0.179 29.124 1.00 10.00 H new ATOM 0 HB2 ASP A 27 25.574 2.108 29.283 1.00 10.00 H new ATOM 0 HB3 ASP A 27 25.145 2.326 30.968 1.00 10.00 H new ATOM 414 N SER A 28 22.754 0.838 32.119 1.00 10.00 N ATOM 415 CA SER A 28 22.194 0.216 33.329 1.00 10.00 C ATOM 416 C SER A 28 21.148 -0.857 32.991 1.00 10.00 C ATOM 417 O SER A 28 21.179 -1.953 33.558 1.00 10.00 O ATOM 418 CB SER A 28 21.597 1.291 34.243 1.00 10.00 C ATOM 419 OG SER A 28 21.213 0.736 35.490 1.00 10.00 O ATOM 0 H SER A 28 22.600 1.845 32.072 1.00 10.00 H new ATOM 0 HA SER A 28 23.007 -0.286 33.854 1.00 10.00 H new ATOM 0 HB2 SER A 28 22.327 2.085 34.403 1.00 10.00 H new ATOM 0 HB3 SER A 28 20.732 1.745 33.760 1.00 10.00 H new ATOM 0 HG SER A 28 20.836 1.439 36.059 1.00 10.00 H new ATOM 425 N ILE A 29 20.251 -0.590 32.030 1.00 10.00 N ATOM 426 CA ILE A 29 19.248 -1.563 31.569 1.00 10.00 C ATOM 427 C ILE A 29 19.943 -2.735 30.853 1.00 10.00 C ATOM 428 O ILE A 29 19.671 -3.902 31.146 1.00 10.00 O ATOM 429 CB ILE A 29 18.192 -0.892 30.657 1.00 10.00 C ATOM 430 CG1 ILE A 29 17.474 0.273 31.380 1.00 10.00 C ATOM 431 CG2 ILE A 29 17.154 -1.938 30.205 1.00 10.00 C ATOM 432 CD1 ILE A 29 16.645 1.168 30.446 1.00 10.00 C ATOM 0 H ILE A 29 20.200 0.308 31.549 1.00 10.00 H new ATOM 0 HA ILE A 29 18.719 -1.954 32.438 1.00 10.00 H new ATOM 0 HB ILE A 29 18.710 -0.483 29.789 1.00 10.00 H new ATOM 0 HG12 ILE A 29 16.820 -0.138 32.149 1.00 10.00 H new ATOM 0 HG13 ILE A 29 18.218 0.886 31.889 1.00 10.00 H new ATOM 0 HG21 ILE A 29 16.413 -1.461 29.563 1.00 10.00 H new ATOM 0 HG22 ILE A 29 17.655 -2.733 29.652 1.00 10.00 H new ATOM 0 HG23 ILE A 29 16.659 -2.361 31.079 1.00 10.00 H new ATOM 0 HD11 ILE A 29 16.173 1.961 31.026 1.00 10.00 H new ATOM 0 HD12 ILE A 29 17.297 1.609 29.692 1.00 10.00 H new ATOM 0 HD13 ILE A 29 15.877 0.570 29.956 1.00 10.00 H new ATOM 444 N LEU A 30 20.881 -2.445 29.942 1.00 10.00 N ATOM 445 CA LEU A 30 21.642 -3.469 29.214 1.00 10.00 C ATOM 446 C LEU A 30 22.453 -4.383 30.154 1.00 10.00 C ATOM 447 O LEU A 30 22.562 -5.579 29.890 1.00 10.00 O ATOM 448 CB LEU A 30 22.543 -2.801 28.159 1.00 10.00 C ATOM 449 CG LEU A 30 21.777 -2.105 27.015 1.00 10.00 C ATOM 450 CD1 LEU A 30 22.763 -1.346 26.127 1.00 10.00 C ATOM 451 CD2 LEU A 30 21.002 -3.096 26.148 1.00 10.00 C ATOM 0 H LEU A 30 21.134 -1.490 29.688 1.00 10.00 H new ATOM 0 HA LEU A 30 20.927 -4.118 28.708 1.00 10.00 H new ATOM 0 HB2 LEU A 30 23.178 -2.066 28.654 1.00 10.00 H new ATOM 0 HB3 LEU A 30 23.203 -3.556 27.731 1.00 10.00 H new ATOM 0 HG LEU A 30 21.061 -1.424 27.474 1.00 10.00 H new ATOM 0 HD11 LEU A 30 22.221 -0.855 25.319 1.00 10.00 H new ATOM 0 HD12 LEU A 30 23.286 -0.597 26.722 1.00 10.00 H new ATOM 0 HD13 LEU A 30 23.486 -2.045 25.706 1.00 10.00 H new ATOM 0 HD21 LEU A 30 20.480 -2.557 25.357 1.00 10.00 H new ATOM 0 HD22 LEU A 30 21.695 -3.810 25.704 1.00 10.00 H new ATOM 0 HD23 LEU A 30 20.277 -3.629 26.764 1.00 10.00 H new ATOM 463 N ALA A 31 22.972 -3.857 31.267 1.00 10.00 N ATOM 464 CA ALA A 31 23.710 -4.618 32.279 1.00 10.00 C ATOM 465 C ALA A 31 22.849 -5.649 33.051 1.00 10.00 C ATOM 466 O ALA A 31 23.405 -6.491 33.761 1.00 10.00 O ATOM 467 CB ALA A 31 24.379 -3.627 33.240 1.00 10.00 C ATOM 0 H ALA A 31 22.889 -2.866 31.495 1.00 10.00 H new ATOM 0 HA ALA A 31 24.457 -5.217 31.758 1.00 10.00 H new ATOM 0 HB1 ALA A 31 24.933 -4.176 34.001 1.00 10.00 H new ATOM 0 HB2 ALA A 31 25.063 -2.986 32.684 1.00 10.00 H new ATOM 0 HB3 ALA A 31 23.616 -3.013 33.719 1.00 10.00 H new ATOM 473 N GLU A 32 21.515 -5.610 32.923 1.00 10.00 N ATOM 474 CA GLU A 32 20.583 -6.531 33.603 1.00 10.00 C ATOM 475 C GLU A 32 19.678 -7.335 32.646 1.00 10.00 C ATOM 476 O GLU A 32 19.157 -8.379 33.047 1.00 10.00 O ATOM 477 CB GLU A 32 19.725 -5.759 34.622 1.00 10.00 C ATOM 478 CG GLU A 32 20.553 -5.153 35.765 1.00 10.00 C ATOM 479 CD GLU A 32 19.640 -4.642 36.899 1.00 10.00 C ATOM 480 OE1 GLU A 32 19.020 -3.559 36.758 1.00 10.00 O ATOM 481 OE2 GLU A 32 19.538 -5.321 37.951 1.00 10.00 O ATOM 0 H GLU A 32 21.041 -4.926 32.333 1.00 10.00 H new ATOM 0 HA GLU A 32 21.206 -7.266 34.113 1.00 10.00 H new ATOM 0 HB2 GLU A 32 19.188 -4.962 34.107 1.00 10.00 H new ATOM 0 HB3 GLU A 32 18.975 -6.430 35.040 1.00 10.00 H new ATOM 0 HG2 GLU A 32 21.241 -5.902 36.157 1.00 10.00 H new ATOM 0 HG3 GLU A 32 21.159 -4.332 35.384 1.00 10.00 H new ATOM 488 N ASP A 33 19.487 -6.892 31.396 1.00 10.00 N ATOM 489 CA ASP A 33 18.623 -7.551 30.401 1.00 10.00 C ATOM 490 C ASP A 33 19.263 -7.772 29.011 1.00 10.00 C ATOM 491 O ASP A 33 18.730 -8.552 28.221 1.00 10.00 O ATOM 492 CB ASP A 33 17.334 -6.725 30.261 1.00 10.00 C ATOM 493 CG ASP A 33 16.373 -6.935 31.444 1.00 10.00 C ATOM 494 OD1 ASP A 33 15.704 -7.996 31.495 1.00 10.00 O ATOM 495 OD2 ASP A 33 16.251 -6.033 32.308 1.00 10.00 O ATOM 0 H ASP A 33 19.937 -6.049 31.039 1.00 10.00 H new ATOM 0 HA ASP A 33 18.430 -8.556 30.777 1.00 10.00 H new ATOM 0 HB2 ASP A 33 17.589 -5.668 30.187 1.00 10.00 H new ATOM 0 HB3 ASP A 33 16.830 -6.997 29.334 1.00 10.00 H new ATOM 500 N GLY A 34 20.393 -7.128 28.689 1.00 10.00 N ATOM 501 CA GLY A 34 21.106 -7.255 27.401 1.00 10.00 C ATOM 502 C GLY A 34 20.419 -6.613 26.180 1.00 10.00 C ATOM 503 O GLY A 34 21.030 -6.490 25.116 1.00 10.00 O ATOM 0 H GLY A 34 20.853 -6.485 29.333 1.00 10.00 H new ATOM 0 HA2 GLY A 34 22.095 -6.811 27.511 1.00 10.00 H new ATOM 0 HA3 GLY A 34 21.254 -8.315 27.194 1.00 10.00 H new ATOM 507 N GLU A 35 19.165 -6.183 26.322 1.00 10.00 N ATOM 508 CA GLU A 35 18.336 -5.542 25.297 1.00 10.00 C ATOM 509 C GLU A 35 17.224 -4.693 25.937 1.00 10.00 C ATOM 510 O GLU A 35 16.959 -4.791 27.139 1.00 10.00 O ATOM 511 CB GLU A 35 17.751 -6.600 24.335 1.00 10.00 C ATOM 512 CG GLU A 35 16.859 -7.653 25.013 1.00 10.00 C ATOM 513 CD GLU A 35 16.310 -8.657 23.984 1.00 10.00 C ATOM 514 OE1 GLU A 35 17.061 -9.568 23.553 1.00 10.00 O ATOM 515 OE2 GLU A 35 15.117 -8.551 23.607 1.00 10.00 O ATOM 0 H GLU A 35 18.670 -6.278 27.209 1.00 10.00 H new ATOM 0 HA GLU A 35 18.968 -4.870 24.716 1.00 10.00 H new ATOM 0 HB2 GLU A 35 17.170 -6.092 23.565 1.00 10.00 H new ATOM 0 HB3 GLU A 35 18.573 -7.108 23.831 1.00 10.00 H new ATOM 0 HG2 GLU A 35 17.431 -8.183 25.774 1.00 10.00 H new ATOM 0 HG3 GLU A 35 16.031 -7.160 25.522 1.00 10.00 H new ATOM 522 N ILE A 36 16.590 -3.840 25.129 1.00 10.00 N ATOM 523 CA ILE A 36 15.554 -2.884 25.530 1.00 10.00 C ATOM 524 C ILE A 36 14.331 -3.012 24.613 1.00 10.00 C ATOM 525 O ILE A 36 14.450 -3.090 23.387 1.00 10.00 O ATOM 526 CB ILE A 36 16.142 -1.449 25.496 1.00 10.00 C ATOM 527 CG1 ILE A 36 17.406 -1.363 26.387 1.00 10.00 C ATOM 528 CG2 ILE A 36 15.093 -0.406 25.935 1.00 10.00 C ATOM 529 CD1 ILE A 36 18.100 -0.004 26.401 1.00 10.00 C ATOM 0 H ILE A 36 16.794 -3.795 24.131 1.00 10.00 H new ATOM 0 HA ILE A 36 15.225 -3.100 26.547 1.00 10.00 H new ATOM 0 HB ILE A 36 16.425 -1.223 24.468 1.00 10.00 H new ATOM 0 HG12 ILE A 36 17.129 -1.622 27.409 1.00 10.00 H new ATOM 0 HG13 ILE A 36 18.120 -2.114 26.050 1.00 10.00 H new ATOM 0 HG21 ILE A 36 15.534 0.590 25.901 1.00 10.00 H new ATOM 0 HG22 ILE A 36 14.236 -0.447 25.263 1.00 10.00 H new ATOM 0 HG23 ILE A 36 14.767 -0.624 26.952 1.00 10.00 H new ATOM 0 HD11 ILE A 36 18.972 -0.048 27.053 1.00 10.00 H new ATOM 0 HD12 ILE A 36 18.415 0.254 25.390 1.00 10.00 H new ATOM 0 HD13 ILE A 36 17.409 0.754 26.770 1.00 10.00 H new ATOM 541 N ASP A 37 13.148 -2.997 25.227 1.00 10.00 N ATOM 542 CA ASP A 37 11.835 -3.040 24.576 1.00 10.00 C ATOM 543 C ASP A 37 11.272 -1.608 24.536 1.00 10.00 C ATOM 544 O ASP A 37 10.691 -1.120 25.511 1.00 10.00 O ATOM 545 CB ASP A 37 10.931 -4.027 25.336 1.00 10.00 C ATOM 546 CG ASP A 37 9.493 -4.091 24.797 1.00 10.00 C ATOM 547 OD1 ASP A 37 9.280 -3.883 23.579 1.00 10.00 O ATOM 548 OD2 ASP A 37 8.572 -4.396 25.596 1.00 10.00 O ATOM 0 H ASP A 37 13.074 -2.952 26.243 1.00 10.00 H new ATOM 0 HA ASP A 37 11.900 -3.399 23.549 1.00 10.00 H new ATOM 0 HB2 ASP A 37 11.373 -5.022 25.286 1.00 10.00 H new ATOM 0 HB3 ASP A 37 10.903 -3.743 26.388 1.00 10.00 H new ATOM 553 N MET A 38 11.501 -0.916 23.417 1.00 10.00 N ATOM 554 CA MET A 38 11.124 0.485 23.198 1.00 10.00 C ATOM 555 C MET A 38 9.849 0.608 22.348 1.00 10.00 C ATOM 556 O MET A 38 9.537 -0.269 21.541 1.00 10.00 O ATOM 557 CB MET A 38 12.316 1.221 22.560 1.00 10.00 C ATOM 558 CG MET A 38 12.172 2.752 22.549 1.00 10.00 C ATOM 559 SD MET A 38 11.863 3.559 24.150 1.00 10.00 S ATOM 560 CE MET A 38 13.346 3.082 25.085 1.00 10.00 C ATOM 0 H MET A 38 11.970 -1.329 22.611 1.00 10.00 H new ATOM 0 HA MET A 38 10.888 0.949 24.155 1.00 10.00 H new ATOM 0 HB2 MET A 38 13.225 0.956 23.100 1.00 10.00 H new ATOM 0 HB3 MET A 38 12.440 0.871 21.535 1.00 10.00 H new ATOM 0 HG2 MET A 38 13.083 3.176 22.125 1.00 10.00 H new ATOM 0 HG3 MET A 38 11.356 3.012 21.875 1.00 10.00 H new ATOM 0 HE1 MET A 38 13.604 3.874 25.788 1.00 10.00 H new ATOM 0 HE2 MET A 38 13.150 2.161 25.633 1.00 10.00 H new ATOM 0 HE3 MET A 38 14.176 2.924 24.396 1.00 10.00 H new ATOM 570 N HIS A 39 9.108 1.704 22.524 1.00 10.00 N ATOM 571 CA HIS A 39 7.863 1.977 21.802 1.00 10.00 C ATOM 572 C HIS A 39 7.973 3.223 20.910 1.00 10.00 C ATOM 573 O HIS A 39 8.534 4.246 21.314 1.00 10.00 O ATOM 574 CB HIS A 39 6.715 2.133 22.809 1.00 10.00 C ATOM 575 CG HIS A 39 6.311 0.840 23.471 1.00 10.00 C ATOM 576 ND1 HIS A 39 5.232 0.060 23.123 1.00 10.00 N ATOM 577 CD2 HIS A 39 6.921 0.230 24.536 1.00 10.00 C ATOM 578 CE1 HIS A 39 5.184 -0.992 23.956 1.00 10.00 C ATOM 579 NE2 HIS A 39 6.197 -0.932 24.841 1.00 10.00 N ATOM 0 H HIS A 39 9.361 2.440 23.184 1.00 10.00 H new ATOM 0 HA HIS A 39 7.661 1.133 21.142 1.00 10.00 H new ATOM 0 HB2 HIS A 39 7.012 2.847 23.577 1.00 10.00 H new ATOM 0 HB3 HIS A 39 5.850 2.555 22.298 1.00 10.00 H new ATOM 0 HD1 HIS A 39 4.580 0.249 22.362 1.00 10.00 H new ATOM 0 HD2 HIS A 39 7.803 0.582 25.050 1.00 10.00 H new ATOM 0 HE1 HIS A 39 4.440 -1.774 23.921 1.00 10.00 H new ATOM 587 N CYS A 40 7.401 3.121 19.707 1.00 10.00 N ATOM 588 CA CYS A 40 7.309 4.156 18.683 1.00 10.00 C ATOM 589 C CYS A 40 6.729 5.449 19.283 1.00 10.00 C ATOM 590 O CYS A 40 5.574 5.482 19.711 1.00 10.00 O ATOM 591 CB CYS A 40 6.442 3.564 17.555 1.00 10.00 C ATOM 592 SG CYS A 40 6.138 4.726 16.192 1.00 10.00 S ATOM 0 H CYS A 40 6.961 2.252 19.406 1.00 10.00 H new ATOM 0 HA CYS A 40 8.283 4.438 18.283 1.00 10.00 H new ATOM 0 HB2 CYS A 40 6.931 2.673 17.161 1.00 10.00 H new ATOM 0 HB3 CYS A 40 5.486 3.245 17.971 1.00 10.00 H new ATOM 0 HG CYS A 40 5.404 4.150 15.286 1.00 10.00 H new ATOM 597 N ASP A 41 7.521 6.523 19.327 1.00 10.00 N ATOM 598 CA ASP A 41 7.095 7.822 19.877 1.00 10.00 C ATOM 599 C ASP A 41 5.936 8.469 19.081 1.00 10.00 C ATOM 600 O ASP A 41 5.298 9.416 19.545 1.00 10.00 O ATOM 601 CB ASP A 41 8.317 8.750 19.943 1.00 10.00 C ATOM 602 CG ASP A 41 8.037 10.046 20.725 1.00 10.00 C ATOM 603 OD1 ASP A 41 7.740 9.968 21.942 1.00 10.00 O ATOM 604 OD2 ASP A 41 8.156 11.151 20.140 1.00 10.00 O ATOM 0 H ASP A 41 8.481 6.521 18.982 1.00 10.00 H new ATOM 0 HA ASP A 41 6.697 7.655 20.878 1.00 10.00 H new ATOM 0 HB2 ASP A 41 9.146 8.220 20.412 1.00 10.00 H new ATOM 0 HB3 ASP A 41 8.632 9.002 18.930 1.00 10.00 H new ATOM 609 N TYR A 42 5.658 7.945 17.883 1.00 10.00 N ATOM 610 CA TYR A 42 4.635 8.410 16.954 1.00 10.00 C ATOM 611 C TYR A 42 3.331 7.587 16.993 1.00 10.00 C ATOM 612 O TYR A 42 2.251 8.169 16.844 1.00 10.00 O ATOM 613 CB TYR A 42 5.253 8.343 15.551 1.00 10.00 C ATOM 614 CG TYR A 42 6.452 9.257 15.345 1.00 10.00 C ATOM 615 CD1 TYR A 42 6.248 10.589 14.934 1.00 10.00 C ATOM 616 CD2 TYR A 42 7.763 8.790 15.592 1.00 10.00 C ATOM 617 CE1 TYR A 42 7.346 11.458 14.777 1.00 10.00 C ATOM 618 CE2 TYR A 42 8.860 9.665 15.457 1.00 10.00 C ATOM 619 CZ TYR A 42 8.655 11.001 15.046 1.00 10.00 C ATOM 620 OH TYR A 42 9.708 11.851 14.902 1.00 10.00 O ATOM 0 H TYR A 42 6.171 7.142 17.520 1.00 10.00 H new ATOM 0 HA TYR A 42 4.343 9.421 17.238 1.00 10.00 H new ATOM 0 HB2 TYR A 42 5.557 7.316 15.350 1.00 10.00 H new ATOM 0 HB3 TYR A 42 4.488 8.598 14.818 1.00 10.00 H new ATOM 0 HD1 TYR A 42 5.247 10.945 14.739 1.00 10.00 H new ATOM 0 HD2 TYR A 42 7.924 7.763 15.884 1.00 10.00 H new ATOM 0 HE1 TYR A 42 7.186 12.475 14.450 1.00 10.00 H new ATOM 0 HE2 TYR A 42 9.859 9.313 15.668 1.00 10.00 H new ATOM 0 HH TYR A 42 10.539 11.383 15.127 1.00 10.00 H new ATOM 630 N CYS A 43 3.425 6.260 17.169 1.00 10.00 N ATOM 631 CA CYS A 43 2.292 5.317 17.093 1.00 10.00 C ATOM 632 C CYS A 43 2.126 4.330 18.274 1.00 10.00 C ATOM 633 O CYS A 43 1.092 3.664 18.372 1.00 10.00 O ATOM 634 CB CYS A 43 2.430 4.506 15.790 1.00 10.00 C ATOM 635 SG CYS A 43 2.853 5.537 14.354 1.00 10.00 S ATOM 0 H CYS A 43 4.312 5.799 17.373 1.00 10.00 H new ATOM 0 HA CYS A 43 1.400 5.942 17.130 1.00 10.00 H new ATOM 0 HB2 CYS A 43 3.198 3.744 15.922 1.00 10.00 H new ATOM 0 HB3 CYS A 43 1.494 3.984 15.592 1.00 10.00 H new ATOM 0 HG CYS A 43 2.954 4.788 13.297 1.00 10.00 H new ATOM 640 N GLY A 44 3.115 4.205 19.163 1.00 10.00 N ATOM 641 CA GLY A 44 3.093 3.304 20.326 1.00 10.00 C ATOM 642 C GLY A 44 3.485 1.841 20.053 1.00 10.00 C ATOM 643 O GLY A 44 3.609 1.064 21.002 1.00 10.00 O ATOM 0 H GLY A 44 3.980 4.742 19.094 1.00 10.00 H new ATOM 0 HA2 GLY A 44 3.766 3.705 21.084 1.00 10.00 H new ATOM 0 HA3 GLY A 44 2.090 3.317 20.752 1.00 10.00 H new ATOM 647 N ASN A 45 3.695 1.440 18.793 1.00 10.00 N ATOM 648 CA ASN A 45 4.103 0.077 18.418 1.00 10.00 C ATOM 649 C ASN A 45 5.487 -0.293 19.003 1.00 10.00 C ATOM 650 O ASN A 45 6.372 0.559 19.091 1.00 10.00 O ATOM 651 CB ASN A 45 4.075 -0.030 16.883 1.00 10.00 C ATOM 652 CG ASN A 45 4.331 -1.448 16.396 1.00 10.00 C ATOM 653 OD1 ASN A 45 5.350 -1.758 15.803 1.00 10.00 O ATOM 654 ND2 ASN A 45 3.411 -2.358 16.632 1.00 10.00 N ATOM 0 H ASN A 45 3.585 2.062 17.992 1.00 10.00 H new ATOM 0 HA ASN A 45 3.404 -0.644 18.843 1.00 10.00 H new ATOM 0 HB2 ASN A 45 3.106 0.308 16.516 1.00 10.00 H new ATOM 0 HB3 ASN A 45 4.826 0.637 16.461 1.00 10.00 H new ATOM 0 HD21 ASN A 45 3.552 -3.319 16.319 1.00 10.00 H new ATOM 0 HD22 ASN A 45 2.557 -2.103 17.128 1.00 10.00 H new ATOM 661 N HIS A 46 5.690 -1.550 19.405 1.00 10.00 N ATOM 662 CA HIS A 46 6.940 -2.013 20.025 1.00 10.00 C ATOM 663 C HIS A 46 8.047 -2.369 19.010 1.00 10.00 C ATOM 664 O HIS A 46 7.776 -2.810 17.890 1.00 10.00 O ATOM 665 CB HIS A 46 6.625 -3.213 20.933 1.00 10.00 C ATOM 666 CG HIS A 46 5.866 -4.340 20.266 1.00 10.00 C ATOM 667 ND1 HIS A 46 4.531 -4.636 20.438 1.00 10.00 N ATOM 668 CD2 HIS A 46 6.372 -5.266 19.391 1.00 10.00 C ATOM 669 CE1 HIS A 46 4.237 -5.712 19.687 1.00 10.00 C ATOM 670 NE2 HIS A 46 5.332 -6.133 19.025 1.00 10.00 N ATOM 0 H HIS A 46 4.987 -2.283 19.310 1.00 10.00 H new ATOM 0 HA HIS A 46 7.342 -1.184 20.607 1.00 10.00 H new ATOM 0 HB2 HIS A 46 7.562 -3.609 21.325 1.00 10.00 H new ATOM 0 HB3 HIS A 46 6.046 -2.861 21.787 1.00 10.00 H new ATOM 0 HD2 HIS A 46 7.393 -5.319 19.044 1.00 10.00 H new ATOM 0 HE1 HIS A 46 3.262 -6.173 19.624 1.00 10.00 H new ATOM 0 HE2 HIS A 46 5.393 -6.925 18.385 1.00 10.00 H new ATOM 678 N TYR A 47 9.306 -2.222 19.433 1.00 10.00 N ATOM 679 CA TYR A 47 10.528 -2.521 18.689 1.00 10.00 C ATOM 680 C TYR A 47 11.611 -2.933 19.697 1.00 10.00 C ATOM 681 O TYR A 47 11.687 -2.381 20.799 1.00 10.00 O ATOM 682 CB TYR A 47 11.009 -1.273 17.932 1.00 10.00 C ATOM 683 CG TYR A 47 10.255 -0.906 16.665 1.00 10.00 C ATOM 684 CD1 TYR A 47 10.532 -1.599 15.470 1.00 10.00 C ATOM 685 CD2 TYR A 47 9.346 0.173 16.653 1.00 10.00 C ATOM 686 CE1 TYR A 47 9.936 -1.196 14.259 1.00 10.00 C ATOM 687 CE2 TYR A 47 8.760 0.589 15.442 1.00 10.00 C ATOM 688 CZ TYR A 47 9.062 -0.086 14.239 1.00 10.00 C ATOM 689 OH TYR A 47 8.524 0.343 13.066 1.00 10.00 O ATOM 0 H TYR A 47 9.509 -1.867 20.367 1.00 10.00 H new ATOM 0 HA TYR A 47 10.334 -3.319 17.972 1.00 10.00 H new ATOM 0 HB2 TYR A 47 10.962 -0.423 18.613 1.00 10.00 H new ATOM 0 HB3 TYR A 47 12.058 -1.416 17.673 1.00 10.00 H new ATOM 0 HD1 TYR A 47 11.205 -2.444 15.483 1.00 10.00 H new ATOM 0 HD2 TYR A 47 9.099 0.681 17.574 1.00 10.00 H new ATOM 0 HE1 TYR A 47 10.147 -1.735 13.347 1.00 10.00 H new ATOM 0 HE2 TYR A 47 8.078 1.426 15.433 1.00 10.00 H new ATOM 0 HH TYR A 47 7.945 1.116 13.235 1.00 10.00 H new ATOM 699 N LEU A 48 12.466 -3.888 19.323 1.00 10.00 N ATOM 700 CA LEU A 48 13.534 -4.382 20.197 1.00 10.00 C ATOM 701 C LEU A 48 14.911 -3.875 19.741 1.00 10.00 C ATOM 702 O LEU A 48 15.194 -3.821 18.541 1.00 10.00 O ATOM 703 CB LEU A 48 13.508 -5.923 20.237 1.00 10.00 C ATOM 704 CG LEU A 48 12.182 -6.558 20.702 1.00 10.00 C ATOM 705 CD1 LEU A 48 12.309 -8.082 20.695 1.00 10.00 C ATOM 706 CD2 LEU A 48 11.780 -6.116 22.110 1.00 10.00 C ATOM 0 H LEU A 48 12.438 -4.340 18.409 1.00 10.00 H new ATOM 0 HA LEU A 48 13.359 -3.997 21.202 1.00 10.00 H new ATOM 0 HB2 LEU A 48 13.739 -6.298 19.240 1.00 10.00 H new ATOM 0 HB3 LEU A 48 14.304 -6.264 20.898 1.00 10.00 H new ATOM 0 HG LEU A 48 11.412 -6.223 20.007 1.00 10.00 H new ATOM 0 HD11 LEU A 48 11.370 -8.527 21.024 1.00 10.00 H new ATOM 0 HD12 LEU A 48 12.538 -8.423 19.685 1.00 10.00 H new ATOM 0 HD13 LEU A 48 13.110 -8.383 21.370 1.00 10.00 H new ATOM 0 HD21 LEU A 48 10.840 -6.593 22.386 1.00 10.00 H new ATOM 0 HD22 LEU A 48 12.556 -6.406 22.818 1.00 10.00 H new ATOM 0 HD23 LEU A 48 11.657 -5.033 22.130 1.00 10.00 H new ATOM 718 N PHE A 49 15.765 -3.517 20.702 1.00 10.00 N ATOM 719 CA PHE A 49 17.124 -2.999 20.491 1.00 10.00 C ATOM 720 C PHE A 49 18.110 -3.656 21.465 1.00 10.00 C ATOM 721 O PHE A 49 17.946 -3.553 22.680 1.00 10.00 O ATOM 722 CB PHE A 49 17.100 -1.473 20.695 1.00 10.00 C ATOM 723 CG PHE A 49 16.246 -0.708 19.703 1.00 10.00 C ATOM 724 CD1 PHE A 49 16.799 -0.301 18.476 1.00 10.00 C ATOM 725 CD2 PHE A 49 14.902 -0.403 19.997 1.00 10.00 C ATOM 726 CE1 PHE A 49 16.010 0.377 17.532 1.00 10.00 C ATOM 727 CE2 PHE A 49 14.119 0.294 19.059 1.00 10.00 C ATOM 728 CZ PHE A 49 14.669 0.677 17.824 1.00 10.00 C ATOM 0 H PHE A 49 15.521 -3.582 21.690 1.00 10.00 H new ATOM 0 HA PHE A 49 17.454 -3.233 19.479 1.00 10.00 H new ATOM 0 HB2 PHE A 49 16.739 -1.262 21.701 1.00 10.00 H new ATOM 0 HB3 PHE A 49 18.122 -1.098 20.638 1.00 10.00 H new ATOM 0 HD1 PHE A 49 17.836 -0.511 18.258 1.00 10.00 H new ATOM 0 HD2 PHE A 49 14.474 -0.704 20.942 1.00 10.00 H new ATOM 0 HE1 PHE A 49 16.434 0.667 16.582 1.00 10.00 H new ATOM 0 HE2 PHE A 49 13.092 0.536 19.289 1.00 10.00 H new ATOM 0 HZ PHE A 49 14.062 1.201 17.101 1.00 10.00 H new ATOM 738 N ASN A 50 19.150 -4.313 20.947 1.00 10.00 N ATOM 739 CA ASN A 50 20.199 -4.944 21.759 1.00 10.00 C ATOM 740 C ASN A 50 21.437 -4.045 21.880 1.00 10.00 C ATOM 741 O ASN A 50 21.563 -3.028 21.196 1.00 10.00 O ATOM 742 CB ASN A 50 20.537 -6.340 21.210 1.00 10.00 C ATOM 743 CG ASN A 50 21.087 -6.316 19.796 1.00 10.00 C ATOM 744 OD1 ASN A 50 22.153 -5.779 19.539 1.00 10.00 O ATOM 745 ND2 ASN A 50 20.386 -6.872 18.835 1.00 10.00 N ATOM 0 H ASN A 50 19.291 -4.424 19.943 1.00 10.00 H new ATOM 0 HA ASN A 50 19.818 -5.075 22.772 1.00 10.00 H new ATOM 0 HB2 ASN A 50 21.266 -6.814 21.867 1.00 10.00 H new ATOM 0 HB3 ASN A 50 19.639 -6.958 21.232 1.00 10.00 H new ATOM 0 HD21 ASN A 50 20.732 -6.855 17.876 1.00 10.00 H new ATOM 0 HD22 ASN A 50 19.495 -7.321 19.048 1.00 10.00 H new ATOM 752 N ALA A 51 22.362 -4.438 22.755 1.00 10.00 N ATOM 753 CA ALA A 51 23.585 -3.679 23.031 1.00 10.00 C ATOM 754 C ALA A 51 24.427 -3.373 21.771 1.00 10.00 C ATOM 755 O ALA A 51 24.926 -2.252 21.627 1.00 10.00 O ATOM 756 CB ALA A 51 24.405 -4.452 24.069 1.00 10.00 C ATOM 0 H ALA A 51 22.285 -5.298 23.297 1.00 10.00 H new ATOM 0 HA ALA A 51 23.294 -2.702 23.417 1.00 10.00 H new ATOM 0 HB1 ALA A 51 25.321 -3.905 24.290 1.00 10.00 H new ATOM 0 HB2 ALA A 51 23.821 -4.566 24.982 1.00 10.00 H new ATOM 0 HB3 ALA A 51 24.657 -5.436 23.674 1.00 10.00 H new ATOM 762 N MET A 52 24.556 -4.329 20.848 1.00 10.00 N ATOM 763 CA MET A 52 25.308 -4.147 19.600 1.00 10.00 C ATOM 764 C MET A 52 24.601 -3.197 18.621 1.00 10.00 C ATOM 765 O MET A 52 25.258 -2.393 17.964 1.00 10.00 O ATOM 766 CB MET A 52 25.577 -5.504 18.921 1.00 10.00 C ATOM 767 CG MET A 52 26.345 -6.494 19.811 1.00 10.00 C ATOM 768 SD MET A 52 27.925 -5.912 20.501 1.00 10.00 S ATOM 769 CE MET A 52 28.901 -5.698 18.985 1.00 10.00 C ATOM 0 H MET A 52 24.141 -5.256 20.944 1.00 10.00 H new ATOM 0 HA MET A 52 26.258 -3.687 19.871 1.00 10.00 H new ATOM 0 HB2 MET A 52 24.626 -5.951 18.631 1.00 10.00 H new ATOM 0 HB3 MET A 52 26.143 -5.337 18.005 1.00 10.00 H new ATOM 0 HG2 MET A 52 25.697 -6.781 20.639 1.00 10.00 H new ATOM 0 HG3 MET A 52 26.538 -7.396 19.230 1.00 10.00 H new ATOM 0 HE1 MET A 52 29.905 -5.361 19.243 1.00 10.00 H new ATOM 0 HE2 MET A 52 28.963 -6.648 18.455 1.00 10.00 H new ATOM 0 HE3 MET A 52 28.422 -4.956 18.346 1.00 10.00 H new ATOM 779 N ASP A 53 23.265 -3.247 18.528 1.00 10.00 N ATOM 780 CA ASP A 53 22.495 -2.366 17.644 1.00 10.00 C ATOM 781 C ASP A 53 22.493 -0.920 18.166 1.00 10.00 C ATOM 782 O ASP A 53 22.708 0.026 17.406 1.00 10.00 O ATOM 783 CB ASP A 53 21.076 -2.925 17.530 1.00 10.00 C ATOM 784 CG ASP A 53 20.301 -2.343 16.342 1.00 10.00 C ATOM 785 OD1 ASP A 53 20.805 -2.367 15.196 1.00 10.00 O ATOM 786 OD2 ASP A 53 19.140 -1.921 16.540 1.00 10.00 O ATOM 0 H ASP A 53 22.690 -3.898 19.063 1.00 10.00 H new ATOM 0 HA ASP A 53 22.955 -2.337 16.656 1.00 10.00 H new ATOM 0 HB2 ASP A 53 21.125 -4.009 17.430 1.00 10.00 H new ATOM 0 HB3 ASP A 53 20.532 -2.714 18.451 1.00 10.00 H new ATOM 791 N ILE A 54 22.326 -0.752 19.484 1.00 10.00 N ATOM 792 CA ILE A 54 22.387 0.537 20.179 1.00 10.00 C ATOM 793 C ILE A 54 23.767 1.182 19.990 1.00 10.00 C ATOM 794 O ILE A 54 23.854 2.397 19.801 1.00 10.00 O ATOM 795 CB ILE A 54 22.035 0.321 21.669 1.00 10.00 C ATOM 796 CG1 ILE A 54 20.528 0.000 21.778 1.00 10.00 C ATOM 797 CG2 ILE A 54 22.380 1.540 22.540 1.00 10.00 C ATOM 798 CD1 ILE A 54 20.091 -0.530 23.147 1.00 10.00 C ATOM 0 H ILE A 54 22.139 -1.533 20.113 1.00 10.00 H new ATOM 0 HA ILE A 54 21.659 1.229 19.756 1.00 10.00 H new ATOM 0 HB ILE A 54 22.635 -0.509 22.043 1.00 10.00 H new ATOM 0 HG12 ILE A 54 19.960 0.902 21.553 1.00 10.00 H new ATOM 0 HG13 ILE A 54 20.270 -0.737 21.017 1.00 10.00 H new ATOM 0 HG21 ILE A 54 22.112 1.334 23.576 1.00 10.00 H new ATOM 0 HG22 ILE A 54 23.449 1.743 22.475 1.00 10.00 H new ATOM 0 HG23 ILE A 54 21.824 2.408 22.187 1.00 10.00 H new ATOM 0 HD11 ILE A 54 19.019 -0.729 23.135 1.00 10.00 H new ATOM 0 HD12 ILE A 54 20.629 -1.452 23.369 1.00 10.00 H new ATOM 0 HD13 ILE A 54 20.313 0.213 23.913 1.00 10.00 H new ATOM 810 N ALA A 55 24.839 0.380 19.992 1.00 10.00 N ATOM 811 CA ALA A 55 26.198 0.881 19.780 1.00 10.00 C ATOM 812 C ALA A 55 26.352 1.541 18.397 1.00 10.00 C ATOM 813 O ALA A 55 26.970 2.600 18.290 1.00 10.00 O ATOM 814 CB ALA A 55 27.207 -0.254 19.991 1.00 10.00 C ATOM 0 H ALA A 55 24.787 -0.628 20.140 1.00 10.00 H new ATOM 0 HA ALA A 55 26.401 1.661 20.514 1.00 10.00 H new ATOM 0 HB1 ALA A 55 28.217 0.123 19.832 1.00 10.00 H new ATOM 0 HB2 ALA A 55 27.118 -0.636 21.008 1.00 10.00 H new ATOM 0 HB3 ALA A 55 27.004 -1.057 19.283 1.00 10.00 H new ATOM 820 N GLU A 56 25.753 0.970 17.347 1.00 10.00 N ATOM 821 CA GLU A 56 25.767 1.561 16.002 1.00 10.00 C ATOM 822 C GLU A 56 24.851 2.794 15.926 1.00 10.00 C ATOM 823 O GLU A 56 25.255 3.827 15.392 1.00 10.00 O ATOM 824 CB GLU A 56 25.356 0.520 14.946 1.00 10.00 C ATOM 825 CG GLU A 56 26.407 -0.589 14.791 1.00 10.00 C ATOM 826 CD GLU A 56 26.055 -1.534 13.625 1.00 10.00 C ATOM 827 OE1 GLU A 56 26.396 -1.216 12.458 1.00 10.00 O ATOM 828 OE2 GLU A 56 25.453 -2.610 13.861 1.00 10.00 O ATOM 0 H GLU A 56 25.245 0.087 17.404 1.00 10.00 H new ATOM 0 HA GLU A 56 26.786 1.885 15.792 1.00 10.00 H new ATOM 0 HB2 GLU A 56 24.400 0.077 15.227 1.00 10.00 H new ATOM 0 HB3 GLU A 56 25.208 1.016 13.987 1.00 10.00 H new ATOM 0 HG2 GLU A 56 27.387 -0.143 14.618 1.00 10.00 H new ATOM 0 HG3 GLU A 56 26.476 -1.160 15.717 1.00 10.00 H new ATOM 835 N ILE A 57 23.646 2.730 16.507 1.00 10.00 N ATOM 836 CA ILE A 57 22.673 3.840 16.532 1.00 10.00 C ATOM 837 C ILE A 57 23.258 5.100 17.191 1.00 10.00 C ATOM 838 O ILE A 57 23.041 6.209 16.699 1.00 10.00 O ATOM 839 CB ILE A 57 21.375 3.368 17.239 1.00 10.00 C ATOM 840 CG1 ILE A 57 20.600 2.395 16.320 1.00 10.00 C ATOM 841 CG2 ILE A 57 20.454 4.534 17.657 1.00 10.00 C ATOM 842 CD1 ILE A 57 19.568 1.532 17.058 1.00 10.00 C ATOM 0 H ILE A 57 23.310 1.892 16.982 1.00 10.00 H new ATOM 0 HA ILE A 57 22.433 4.120 15.506 1.00 10.00 H new ATOM 0 HB ILE A 57 21.682 2.862 18.154 1.00 10.00 H new ATOM 0 HG12 ILE A 57 20.092 2.969 15.546 1.00 10.00 H new ATOM 0 HG13 ILE A 57 21.312 1.741 15.816 1.00 10.00 H new ATOM 0 HG21 ILE A 57 19.564 4.137 18.146 1.00 10.00 H new ATOM 0 HG22 ILE A 57 20.986 5.188 18.347 1.00 10.00 H new ATOM 0 HG23 ILE A 57 20.161 5.101 16.773 1.00 10.00 H new ATOM 0 HD11 ILE A 57 19.066 0.876 16.346 1.00 10.00 H new ATOM 0 HD12 ILE A 57 20.072 0.929 17.814 1.00 10.00 H new ATOM 0 HD13 ILE A 57 18.832 2.176 17.539 1.00 10.00 H new