USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 479 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 58 ASN : amide:sc= 0.747 K(o=0.7,f=-0.049) USER MOD Set 1.2: A 60 TYR OH : rot 180:sc= -0.0487 USER MOD Set 2.1: A 24 HIS : no HD1:sc= -0.731 K(o=0.16,f=-8.5!) USER MOD Set 2.2: A 43 TYR OH : rot -9:sc= 0.894 USER MOD Set 3.1: A 30 CYS SG : rot -167:sc= 1.82 USER MOD Set 3.2: A 33 CYS SG : rot 130:sc= 0.801 USER MOD Set 3.3: A 35 GLN :FLIP amide:sc= -0.216 F(o=-1.3!,f=1.5) USER MOD Set 3.4: A 63 CYS SG : rot -2:sc= -0.917 USER MOD Single : A 11 LYS NZ :NH3+ -151:sc= 1.14 (180deg=0.604) USER MOD Single : A 14 GLN : amide:sc= -0.498 X(o=-0.5,f=0) USER MOD Single : A 16 CYS SG : rot 61:sc= 0.686 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN :FLIP amide:sc= 0.633 F(o=-0.25,f=0.63) USER MOD Single : A 21 THR OG1 : rot 154:sc= -0.0867 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 176:sc= 1.27 (180deg=1.18) USER MOD Single : A 36 GLN :FLIP amide:sc= -0.756 F(o=-1.4!,f=-0.76) USER MOD Single : A 51 CYS SG : rot 180:sc= 0.0385 USER MOD Single : A 54 TYR OH : rot 37:sc= 0.853 USER MOD Single : A 65 LYS NZ :NH3+ 166:sc=-0.00206 (180deg=-0.192) USER MOD ----------------------------------------------------------------- ATOM 156 N PRO A 9 64.281 3.102 -6.847 1.00 0.00 N ATOM 157 CA PRO A 9 65.544 3.805 -7.151 1.00 0.00 C ATOM 158 C PRO A 9 66.755 2.977 -6.776 1.00 0.00 C ATOM 159 O PRO A 9 66.638 1.844 -6.408 1.00 0.00 O ATOM 160 CB PRO A 9 65.504 5.019 -6.229 1.00 0.00 C ATOM 161 CG PRO A 9 64.604 4.645 -5.114 1.00 0.00 C ATOM 162 CD PRO A 9 63.712 3.526 -5.556 1.00 0.00 C ATOM 0 HA PRO A 9 65.626 4.033 -8.214 1.00 0.00 H new ATOM 0 HB2 PRO A 9 66.500 5.265 -5.862 1.00 0.00 H new ATOM 0 HB3 PRO A 9 65.132 5.898 -6.755 1.00 0.00 H new ATOM 0 HG2 PRO A 9 65.188 4.339 -4.246 1.00 0.00 H new ATOM 0 HG3 PRO A 9 64.006 5.504 -4.809 1.00 0.00 H new ATOM 0 HD2 PRO A 9 63.709 2.709 -4.834 1.00 0.00 H new ATOM 0 HD3 PRO A 9 62.680 3.858 -5.665 1.00 0.00 H new ATOM 170 N ARG A 10 67.917 3.545 -6.873 1.00 0.00 N ATOM 171 CA ARG A 10 69.088 2.881 -6.406 1.00 0.00 C ATOM 172 C ARG A 10 69.675 3.683 -5.293 1.00 0.00 C ATOM 173 O ARG A 10 70.687 3.315 -4.711 1.00 0.00 O ATOM 174 CB ARG A 10 70.076 2.724 -7.526 1.00 0.00 C ATOM 175 CG ARG A 10 69.571 1.837 -8.635 1.00 0.00 C ATOM 176 CD ARG A 10 69.423 0.371 -8.226 1.00 0.00 C ATOM 177 NE ARG A 10 70.720 -0.321 -8.123 1.00 0.00 N ATOM 178 CZ ARG A 10 70.879 -1.655 -8.030 1.00 0.00 C ATOM 179 NH1 ARG A 10 69.819 -2.472 -8.107 1.00 0.00 N ATOM 180 NH2 ARG A 10 72.102 -2.165 -7.911 1.00 0.00 N ATOM 0 H ARG A 10 68.077 4.470 -7.273 1.00 0.00 H new ATOM 0 HA ARG A 10 68.834 1.885 -6.043 1.00 0.00 H new ATOM 0 HB2 ARG A 10 70.314 3.706 -7.934 1.00 0.00 H new ATOM 0 HB3 ARG A 10 71.003 2.310 -7.130 1.00 0.00 H new ATOM 0 HG2 ARG A 10 68.605 2.210 -8.976 1.00 0.00 H new ATOM 0 HG3 ARG A 10 70.255 1.902 -9.481 1.00 0.00 H new ATOM 0 HD2 ARG A 10 68.908 0.315 -7.267 1.00 0.00 H new ATOM 0 HD3 ARG A 10 68.797 -0.144 -8.954 1.00 0.00 H new ATOM 0 HE ARG A 10 71.562 0.255 -8.122 1.00 0.00 H new ATOM 0 HH11 ARG A 10 68.885 -2.084 -8.237 1.00 0.00 H new ATOM 0 HH12 ARG A 10 69.947 -3.481 -8.036 1.00 0.00 H new ATOM 0 HH21 ARG A 10 72.913 -1.546 -7.891 1.00 0.00 H new ATOM 0 HH22 ARG A 10 72.229 -3.175 -7.840 1.00 0.00 H new ATOM 194 N LYS A 11 69.015 4.786 -4.989 1.00 0.00 N ATOM 195 CA LYS A 11 69.476 5.680 -3.989 1.00 0.00 C ATOM 196 C LYS A 11 68.504 5.666 -2.838 1.00 0.00 C ATOM 197 O LYS A 11 67.279 5.715 -3.042 1.00 0.00 O ATOM 198 CB LYS A 11 69.551 7.086 -4.550 1.00 0.00 C ATOM 199 CG LYS A 11 70.233 7.198 -5.911 1.00 0.00 C ATOM 200 CD LYS A 11 71.708 6.885 -5.832 1.00 0.00 C ATOM 201 CE LYS A 11 72.388 7.073 -7.182 1.00 0.00 C ATOM 202 NZ LYS A 11 73.828 6.725 -7.148 1.00 0.00 N ATOM 0 H LYS A 11 68.145 5.071 -5.440 1.00 0.00 H new ATOM 0 HA LYS A 11 70.466 5.370 -3.654 1.00 0.00 H new ATOM 0 HB2 LYS A 11 68.539 7.483 -4.633 1.00 0.00 H new ATOM 0 HB3 LYS A 11 70.084 7.717 -3.839 1.00 0.00 H new ATOM 0 HG2 LYS A 11 69.755 6.515 -6.613 1.00 0.00 H new ATOM 0 HG3 LYS A 11 70.097 8.206 -6.303 1.00 0.00 H new ATOM 0 HD2 LYS A 11 72.180 7.531 -5.092 1.00 0.00 H new ATOM 0 HD3 LYS A 11 71.846 5.858 -5.493 1.00 0.00 H new ATOM 0 HE2 LYS A 11 71.886 6.455 -7.927 1.00 0.00 H new ATOM 0 HE3 LYS A 11 72.276 8.110 -7.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 74.339 7.291 -7.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 74.211 6.925 -6.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 73.946 5.714 -7.362 1.00 0.00 H new ATOM 216 N LEU A 12 69.046 5.627 -1.663 1.00 0.00 N ATOM 217 CA LEU A 12 68.308 5.604 -0.422 1.00 0.00 C ATOM 218 C LEU A 12 67.328 6.796 -0.218 1.00 0.00 C ATOM 219 O LEU A 12 66.145 6.564 0.056 1.00 0.00 O ATOM 220 CB LEU A 12 69.277 5.486 0.748 1.00 0.00 C ATOM 221 CG LEU A 12 68.685 5.703 2.123 1.00 0.00 C ATOM 222 CD1 LEU A 12 67.629 4.694 2.418 1.00 0.00 C ATOM 223 CD2 LEU A 12 69.730 5.605 3.150 1.00 0.00 C ATOM 0 H LEU A 12 70.057 5.609 -1.527 1.00 0.00 H new ATOM 0 HA LEU A 12 67.663 4.726 -0.471 1.00 0.00 H new ATOM 0 HB2 LEU A 12 69.729 4.495 0.721 1.00 0.00 H new ATOM 0 HB3 LEU A 12 70.081 6.207 0.602 1.00 0.00 H new ATOM 0 HG LEU A 12 68.242 6.699 2.136 1.00 0.00 H new ATOM 0 HD11 LEU A 12 67.221 4.874 3.413 1.00 0.00 H new ATOM 0 HD12 LEU A 12 66.832 4.775 1.679 1.00 0.00 H new ATOM 0 HD13 LEU A 12 68.060 3.694 2.378 1.00 0.00 H new ATOM 0 HD21 LEU A 12 69.289 5.763 4.134 1.00 0.00 H new ATOM 0 HD22 LEU A 12 70.186 4.616 3.112 1.00 0.00 H new ATOM 0 HD23 LEU A 12 70.492 6.363 2.968 1.00 0.00 H new ATOM 235 N PRO A 13 67.764 8.079 -0.354 1.00 0.00 N ATOM 236 CA PRO A 13 66.879 9.218 -0.065 1.00 0.00 C ATOM 237 C PRO A 13 65.725 9.275 -1.058 1.00 0.00 C ATOM 238 O PRO A 13 64.588 9.594 -0.710 1.00 0.00 O ATOM 239 CB PRO A 13 67.812 10.426 -0.208 1.00 0.00 C ATOM 240 CG PRO A 13 68.866 9.974 -1.154 1.00 0.00 C ATOM 241 CD PRO A 13 69.102 8.536 -0.822 1.00 0.00 C ATOM 0 HA PRO A 13 66.407 9.165 0.916 1.00 0.00 H new ATOM 0 HB2 PRO A 13 67.279 11.295 -0.594 1.00 0.00 H new ATOM 0 HB3 PRO A 13 68.238 10.714 0.753 1.00 0.00 H new ATOM 0 HG2 PRO A 13 68.543 10.091 -2.188 1.00 0.00 H new ATOM 0 HG3 PRO A 13 69.778 10.560 -1.037 1.00 0.00 H new ATOM 0 HD2 PRO A 13 69.441 7.971 -1.690 1.00 0.00 H new ATOM 0 HD3 PRO A 13 69.862 8.419 -0.049 1.00 0.00 H new ATOM 249 N GLN A 14 66.022 8.898 -2.280 1.00 0.00 N ATOM 250 CA GLN A 14 65.053 8.866 -3.336 1.00 0.00 C ATOM 251 C GLN A 14 64.024 7.756 -3.089 1.00 0.00 C ATOM 252 O GLN A 14 62.863 7.876 -3.459 1.00 0.00 O ATOM 253 CB GLN A 14 65.743 8.702 -4.686 1.00 0.00 C ATOM 254 CG GLN A 14 66.709 9.836 -5.016 1.00 0.00 C ATOM 255 CD GLN A 14 67.245 9.788 -6.438 1.00 0.00 C ATOM 256 OE1 GLN A 14 67.552 10.813 -7.025 1.00 0.00 O ATOM 257 NE2 GLN A 14 67.361 8.617 -7.004 1.00 0.00 N ATOM 0 H GLN A 14 66.956 8.603 -2.566 1.00 0.00 H new ATOM 0 HA GLN A 14 64.517 9.815 -3.351 1.00 0.00 H new ATOM 0 HB2 GLN A 14 66.287 7.757 -4.695 1.00 0.00 H new ATOM 0 HB3 GLN A 14 64.986 8.641 -5.468 1.00 0.00 H new ATOM 0 HG2 GLN A 14 66.204 10.789 -4.860 1.00 0.00 H new ATOM 0 HG3 GLN A 14 67.547 9.802 -4.320 1.00 0.00 H new ATOM 0 HE21 GLN A 14 67.098 7.775 -6.492 1.00 0.00 H new ATOM 0 HE22 GLN A 14 67.715 8.544 -7.958 1.00 0.00 H new ATOM 266 N LEU A 15 64.454 6.685 -2.458 1.00 0.00 N ATOM 267 CA LEU A 15 63.573 5.616 -2.090 1.00 0.00 C ATOM 268 C LEU A 15 62.644 6.042 -0.984 1.00 0.00 C ATOM 269 O LEU A 15 61.484 5.697 -0.986 1.00 0.00 O ATOM 270 CB LEU A 15 64.382 4.458 -1.624 1.00 0.00 C ATOM 271 CG LEU A 15 63.608 3.282 -1.130 1.00 0.00 C ATOM 272 CD1 LEU A 15 62.756 2.674 -2.237 1.00 0.00 C ATOM 273 CD2 LEU A 15 64.558 2.293 -0.592 1.00 0.00 C ATOM 0 H LEU A 15 65.427 6.538 -2.189 1.00 0.00 H new ATOM 0 HA LEU A 15 62.977 5.341 -2.960 1.00 0.00 H new ATOM 0 HB2 LEU A 15 65.020 4.130 -2.445 1.00 0.00 H new ATOM 0 HB3 LEU A 15 65.041 4.797 -0.825 1.00 0.00 H new ATOM 0 HG LEU A 15 62.923 3.602 -0.345 1.00 0.00 H new ATOM 0 HD11 LEU A 15 62.205 1.820 -1.844 1.00 0.00 H new ATOM 0 HD12 LEU A 15 62.053 3.420 -2.607 1.00 0.00 H new ATOM 0 HD13 LEU A 15 63.400 2.346 -3.053 1.00 0.00 H new ATOM 0 HD21 LEU A 15 64.011 1.425 -0.225 1.00 0.00 H new ATOM 0 HD22 LEU A 15 65.245 1.983 -1.379 1.00 0.00 H new ATOM 0 HD23 LEU A 15 65.122 2.739 0.227 1.00 0.00 H new ATOM 285 N CYS A 16 63.166 6.787 -0.047 1.00 0.00 N ATOM 286 CA CYS A 16 62.377 7.294 1.081 1.00 0.00 C ATOM 287 C CYS A 16 61.146 8.086 0.573 1.00 0.00 C ATOM 288 O CYS A 16 60.079 8.073 1.197 1.00 0.00 O ATOM 289 CB CYS A 16 63.256 8.174 1.967 1.00 0.00 C ATOM 290 SG CYS A 16 64.699 7.339 2.666 1.00 0.00 S ATOM 0 H CYS A 16 64.146 7.068 -0.029 1.00 0.00 H new ATOM 0 HA CYS A 16 62.014 6.451 1.668 1.00 0.00 H new ATOM 0 HB2 CYS A 16 63.596 9.030 1.383 1.00 0.00 H new ATOM 0 HB3 CYS A 16 62.649 8.566 2.783 1.00 0.00 H new ATOM 0 HG CYS A 16 65.465 6.918 1.704 1.00 0.00 H new ATOM 296 N THR A 17 61.316 8.723 -0.574 1.00 0.00 N ATOM 297 CA THR A 17 60.259 9.413 -1.291 1.00 0.00 C ATOM 298 C THR A 17 59.091 8.454 -1.574 1.00 0.00 C ATOM 299 O THR A 17 57.927 8.774 -1.344 1.00 0.00 O ATOM 300 CB THR A 17 60.836 9.953 -2.617 1.00 0.00 C ATOM 301 OG1 THR A 17 61.718 11.065 -2.385 1.00 0.00 O ATOM 302 CG2 THR A 17 59.772 10.277 -3.657 1.00 0.00 C ATOM 0 H THR A 17 62.220 8.775 -1.044 1.00 0.00 H new ATOM 0 HA THR A 17 59.882 10.238 -0.686 1.00 0.00 H new ATOM 0 HB THR A 17 61.422 9.141 -3.048 1.00 0.00 H new ATOM 0 HG1 THR A 17 62.071 11.387 -3.241 1.00 0.00 H new ATOM 0 HG21 THR A 17 60.250 10.651 -4.562 1.00 0.00 H new ATOM 0 HG22 THR A 17 59.206 9.375 -3.892 1.00 0.00 H new ATOM 0 HG23 THR A 17 59.097 11.037 -3.263 1.00 0.00 H new ATOM 310 N GLU A 18 59.437 7.276 -2.001 1.00 0.00 N ATOM 311 CA GLU A 18 58.513 6.238 -2.325 1.00 0.00 C ATOM 312 C GLU A 18 57.769 5.735 -1.115 1.00 0.00 C ATOM 313 O GLU A 18 56.554 5.559 -1.139 1.00 0.00 O ATOM 314 CB GLU A 18 59.279 5.154 -2.962 1.00 0.00 C ATOM 315 CG GLU A 18 59.697 5.514 -4.353 1.00 0.00 C ATOM 316 CD GLU A 18 58.517 5.812 -5.252 1.00 0.00 C ATOM 317 OE1 GLU A 18 57.529 5.056 -5.248 1.00 0.00 O ATOM 318 OE2 GLU A 18 58.560 6.814 -5.983 1.00 0.00 O ATOM 0 H GLU A 18 60.411 7.004 -2.137 1.00 0.00 H new ATOM 0 HA GLU A 18 57.751 6.626 -3.001 1.00 0.00 H new ATOM 0 HB2 GLU A 18 60.162 4.932 -2.363 1.00 0.00 H new ATOM 0 HB3 GLU A 18 58.674 4.247 -2.987 1.00 0.00 H new ATOM 0 HG2 GLU A 18 60.353 6.384 -4.319 1.00 0.00 H new ATOM 0 HG3 GLU A 18 60.277 4.695 -4.779 1.00 0.00 H new ATOM 325 N LEU A 19 58.500 5.493 -0.061 1.00 0.00 N ATOM 326 CA LEU A 19 57.928 5.100 1.198 1.00 0.00 C ATOM 327 C LEU A 19 57.172 6.228 1.892 1.00 0.00 C ATOM 328 O LEU A 19 56.556 5.998 2.939 1.00 0.00 O ATOM 329 CB LEU A 19 59.004 4.576 2.117 1.00 0.00 C ATOM 330 CG LEU A 19 59.614 3.237 1.773 1.00 0.00 C ATOM 331 CD1 LEU A 19 60.831 3.399 0.912 1.00 0.00 C ATOM 332 CD2 LEU A 19 59.941 2.500 3.018 1.00 0.00 C ATOM 0 H LEU A 19 59.518 5.564 -0.052 1.00 0.00 H new ATOM 0 HA LEU A 19 57.204 4.316 0.976 1.00 0.00 H new ATOM 0 HB2 LEU A 19 59.806 5.313 2.153 1.00 0.00 H new ATOM 0 HB3 LEU A 19 58.587 4.509 3.122 1.00 0.00 H new ATOM 0 HG LEU A 19 58.886 2.661 1.202 1.00 0.00 H new ATOM 0 HD11 LEU A 19 61.247 2.418 0.682 1.00 0.00 H new ATOM 0 HD12 LEU A 19 60.557 3.904 -0.014 1.00 0.00 H new ATOM 0 HD13 LEU A 19 61.575 3.993 1.442 1.00 0.00 H new ATOM 0 HD21 LEU A 19 60.381 1.535 2.765 1.00 0.00 H new ATOM 0 HD22 LEU A 19 60.652 3.079 3.608 1.00 0.00 H new ATOM 0 HD23 LEU A 19 59.031 2.343 3.598 1.00 0.00 H new ATOM 344 N GLN A 20 57.240 7.447 1.330 1.00 0.00 N ATOM 345 CA GLN A 20 56.546 8.614 1.877 1.00 0.00 C ATOM 346 C GLN A 20 57.026 8.919 3.279 1.00 0.00 C ATOM 347 O GLN A 20 56.267 9.397 4.136 1.00 0.00 O ATOM 348 CB GLN A 20 55.048 8.383 1.856 1.00 0.00 C ATOM 349 CG GLN A 20 54.433 8.483 0.481 1.00 0.00 C ATOM 350 CD GLN A 20 54.592 9.866 -0.119 1.00 0.00 C ATOM 351 OE1 GLN A 20 53.676 10.732 0.169 1.00 0.00 O flip ATOM 352 NE2 GLN A 20 55.558 10.153 -0.821 1.00 0.00 N flip ATOM 0 H GLN A 20 57.777 7.646 0.486 1.00 0.00 H new ATOM 0 HA GLN A 20 56.774 9.479 1.254 1.00 0.00 H new ATOM 0 HB2 GLN A 20 54.837 7.396 2.267 1.00 0.00 H new ATOM 0 HB3 GLN A 20 54.569 9.110 2.511 1.00 0.00 H new ATOM 0 HG2 GLN A 20 54.897 7.748 -0.177 1.00 0.00 H new ATOM 0 HG3 GLN A 20 53.373 8.234 0.540 1.00 0.00 H new ATOM 0 HE21 GLN A 20 56.264 9.447 -1.030 1.00 0.00 H new ATOM 0 HE22 GLN A 20 55.654 11.097 -1.195 1.00 0.00 H new ATOM 361 N THR A 21 58.278 8.679 3.497 1.00 0.00 N ATOM 362 CA THR A 21 58.871 8.873 4.772 1.00 0.00 C ATOM 363 C THR A 21 60.319 9.341 4.557 1.00 0.00 C ATOM 364 O THR A 21 60.680 9.717 3.438 1.00 0.00 O ATOM 365 CB THR A 21 58.796 7.545 5.596 1.00 0.00 C ATOM 366 OG1 THR A 21 59.077 7.809 6.968 1.00 0.00 O ATOM 367 CG2 THR A 21 59.775 6.486 5.072 1.00 0.00 C ATOM 0 H THR A 21 58.922 8.339 2.783 1.00 0.00 H new ATOM 0 HA THR A 21 58.339 9.634 5.343 1.00 0.00 H new ATOM 0 HB THR A 21 57.785 7.151 5.488 1.00 0.00 H new ATOM 0 HG1 THR A 21 58.651 7.126 7.527 1.00 0.00 H new ATOM 0 HG21 THR A 21 59.689 5.581 5.674 1.00 0.00 H new ATOM 0 HG22 THR A 21 59.539 6.255 4.033 1.00 0.00 H new ATOM 0 HG23 THR A 21 60.794 6.869 5.136 1.00 0.00 H new ATOM 375 N THR A 22 61.123 9.352 5.587 1.00 0.00 N ATOM 376 CA THR A 22 62.490 9.772 5.451 1.00 0.00 C ATOM 377 C THR A 22 63.412 8.684 6.000 1.00 0.00 C ATOM 378 O THR A 22 62.932 7.673 6.516 1.00 0.00 O ATOM 379 CB THR A 22 62.725 11.063 6.224 1.00 0.00 C ATOM 380 OG1 THR A 22 61.455 11.708 6.460 1.00 0.00 O ATOM 381 CG2 THR A 22 63.598 11.995 5.399 1.00 0.00 C ATOM 0 H THR A 22 60.853 9.074 6.531 1.00 0.00 H new ATOM 0 HA THR A 22 62.703 9.944 4.396 1.00 0.00 H new ATOM 0 HB THR A 22 63.216 10.837 7.171 1.00 0.00 H new ATOM 0 HG1 THR A 22 61.598 12.539 6.959 1.00 0.00 H new ATOM 0 HG21 THR A 22 63.767 12.919 5.951 1.00 0.00 H new ATOM 0 HG22 THR A 22 64.555 11.513 5.197 1.00 0.00 H new ATOM 0 HG23 THR A 22 63.099 12.221 4.457 1.00 0.00 H new ATOM 389 N ILE A 23 64.728 8.921 5.954 1.00 0.00 N ATOM 390 CA ILE A 23 65.741 7.959 6.400 1.00 0.00 C ATOM 391 C ILE A 23 65.598 7.636 7.889 1.00 0.00 C ATOM 392 O ILE A 23 65.989 6.591 8.383 1.00 0.00 O ATOM 393 CB ILE A 23 67.137 8.534 6.210 1.00 0.00 C ATOM 394 CG1 ILE A 23 67.242 9.135 4.835 1.00 0.00 C ATOM 395 CG2 ILE A 23 68.175 7.429 6.391 1.00 0.00 C ATOM 396 CD1 ILE A 23 68.641 9.417 4.374 1.00 0.00 C ATOM 0 H ILE A 23 65.123 9.794 5.603 1.00 0.00 H new ATOM 0 HA ILE A 23 65.595 7.058 5.804 1.00 0.00 H new ATOM 0 HB ILE A 23 67.323 9.311 6.952 1.00 0.00 H new ATOM 0 HG12 ILE A 23 66.769 8.459 4.122 1.00 0.00 H new ATOM 0 HG13 ILE A 23 66.675 10.065 4.817 1.00 0.00 H new ATOM 0 HG21 ILE A 23 69.174 7.843 6.255 1.00 0.00 H new ATOM 0 HG22 ILE A 23 68.089 7.010 7.394 1.00 0.00 H new ATOM 0 HG23 ILE A 23 68.003 6.644 5.654 1.00 0.00 H new ATOM 0 HD11 ILE A 23 68.614 9.848 3.373 1.00 0.00 H new ATOM 0 HD12 ILE A 23 69.115 10.119 5.059 1.00 0.00 H new ATOM 0 HD13 ILE A 23 69.212 8.488 4.354 1.00 0.00 H new ATOM 408 N HIS A 24 64.974 8.545 8.544 1.00 0.00 N ATOM 409 CA HIS A 24 64.845 8.628 9.974 1.00 0.00 C ATOM 410 C HIS A 24 63.767 7.665 10.443 1.00 0.00 C ATOM 411 O HIS A 24 63.599 7.408 11.641 1.00 0.00 O ATOM 412 CB HIS A 24 64.408 10.090 10.298 1.00 0.00 C ATOM 413 CG HIS A 24 65.083 11.141 9.437 1.00 0.00 C ATOM 414 ND1 HIS A 24 66.280 10.928 8.801 1.00 0.00 N ATOM 415 CD2 HIS A 24 64.613 12.280 8.955 1.00 0.00 C ATOM 416 CE1 HIS A 24 66.488 11.890 7.931 1.00 0.00 C ATOM 417 NE2 HIS A 24 65.502 12.770 7.986 1.00 0.00 N ATOM 0 H HIS A 24 64.500 9.314 8.070 1.00 0.00 H new ATOM 0 HA HIS A 24 65.781 8.372 10.471 1.00 0.00 H new ATOM 0 HB2 HIS A 24 63.328 10.172 10.173 1.00 0.00 H new ATOM 0 HB3 HIS A 24 64.625 10.299 11.346 1.00 0.00 H new ATOM 0 HD2 HIS A 24 63.693 12.756 9.259 1.00 0.00 H new ATOM 0 HE1 HIS A 24 67.339 11.953 7.269 1.00 0.00 H new ATOM 0 HE2 HIS A 24 65.408 13.626 7.439 1.00 0.00 H new ATOM 425 N ASP A 25 63.049 7.134 9.484 1.00 0.00 N ATOM 426 CA ASP A 25 61.888 6.310 9.747 1.00 0.00 C ATOM 427 C ASP A 25 61.852 5.057 8.846 1.00 0.00 C ATOM 428 O ASP A 25 61.310 4.021 9.238 1.00 0.00 O ATOM 429 CB ASP A 25 60.659 7.168 9.486 1.00 0.00 C ATOM 430 CG ASP A 25 59.346 6.496 9.820 1.00 0.00 C ATOM 431 OD1 ASP A 25 58.933 6.509 11.001 1.00 0.00 O ATOM 432 OD2 ASP A 25 58.684 5.978 8.893 1.00 0.00 O ATOM 0 H ASP A 25 63.252 7.260 8.492 1.00 0.00 H new ATOM 0 HA ASP A 25 61.920 5.956 10.778 1.00 0.00 H new ATOM 0 HB2 ASP A 25 60.742 8.086 10.068 1.00 0.00 H new ATOM 0 HB3 ASP A 25 60.649 7.456 8.435 1.00 0.00 H new ATOM 437 N ILE A 26 62.428 5.177 7.653 1.00 0.00 N ATOM 438 CA ILE A 26 62.448 4.117 6.626 1.00 0.00 C ATOM 439 C ILE A 26 62.954 2.764 7.123 1.00 0.00 C ATOM 440 O ILE A 26 63.978 2.653 7.827 1.00 0.00 O ATOM 441 CB ILE A 26 63.273 4.545 5.370 1.00 0.00 C ATOM 442 CG1 ILE A 26 63.301 3.431 4.320 1.00 0.00 C ATOM 443 CG2 ILE A 26 64.695 4.874 5.774 1.00 0.00 C ATOM 444 CD1 ILE A 26 63.913 3.836 3.007 1.00 0.00 C ATOM 0 H ILE A 26 62.906 6.028 7.358 1.00 0.00 H new ATOM 0 HA ILE A 26 61.400 3.985 6.357 1.00 0.00 H new ATOM 0 HB ILE A 26 62.792 5.423 4.939 1.00 0.00 H new ATOM 0 HG12 ILE A 26 63.857 2.583 4.721 1.00 0.00 H new ATOM 0 HG13 ILE A 26 62.281 3.089 4.143 1.00 0.00 H new ATOM 0 HG21 ILE A 26 65.264 5.171 4.893 1.00 0.00 H new ATOM 0 HG22 ILE A 26 64.689 5.692 6.495 1.00 0.00 H new ATOM 0 HG23 ILE A 26 65.157 3.996 6.225 1.00 0.00 H new ATOM 0 HD11 ILE A 26 63.894 2.990 2.320 1.00 0.00 H new ATOM 0 HD12 ILE A 26 63.345 4.663 2.580 1.00 0.00 H new ATOM 0 HD13 ILE A 26 64.945 4.149 3.168 1.00 0.00 H new ATOM 456 N ILE A 27 62.217 1.751 6.780 1.00 0.00 N ATOM 457 CA ILE A 27 62.601 0.443 7.048 1.00 0.00 C ATOM 458 C ILE A 27 63.141 -0.199 5.828 1.00 0.00 C ATOM 459 O ILE A 27 62.411 -0.628 4.931 1.00 0.00 O ATOM 460 CB ILE A 27 61.486 -0.374 7.703 1.00 0.00 C ATOM 461 CG1 ILE A 27 61.123 0.223 9.062 1.00 0.00 C ATOM 462 CG2 ILE A 27 61.869 -1.831 7.831 1.00 0.00 C ATOM 463 CD1 ILE A 27 62.240 0.179 10.098 1.00 0.00 C ATOM 0 H ILE A 27 61.321 1.836 6.299 1.00 0.00 H new ATOM 0 HA ILE A 27 63.403 0.476 7.785 1.00 0.00 H new ATOM 0 HB ILE A 27 60.608 -0.328 7.059 1.00 0.00 H new ATOM 0 HG12 ILE A 27 60.820 1.260 8.918 1.00 0.00 H new ATOM 0 HG13 ILE A 27 60.258 -0.309 9.458 1.00 0.00 H new ATOM 0 HG21 ILE A 27 61.054 -2.382 8.300 1.00 0.00 H new ATOM 0 HG22 ILE A 27 62.064 -2.244 6.841 1.00 0.00 H new ATOM 0 HG23 ILE A 27 62.766 -1.919 8.444 1.00 0.00 H new ATOM 0 HD11 ILE A 27 61.890 0.624 11.029 1.00 0.00 H new ATOM 0 HD12 ILE A 27 62.529 -0.856 10.277 1.00 0.00 H new ATOM 0 HD13 ILE A 27 63.100 0.738 9.729 1.00 0.00 H new ATOM 475 N LEU A 28 64.418 -0.202 5.790 1.00 0.00 N ATOM 476 CA LEU A 28 65.143 -0.820 4.773 1.00 0.00 C ATOM 477 C LEU A 28 65.732 -2.000 5.339 1.00 0.00 C ATOM 478 O LEU A 28 66.225 -1.943 6.487 1.00 0.00 O ATOM 479 CB LEU A 28 66.212 0.092 4.294 1.00 0.00 C ATOM 480 CG LEU A 28 66.175 0.283 2.825 1.00 0.00 C ATOM 481 CD1 LEU A 28 64.743 0.602 2.458 1.00 0.00 C ATOM 482 CD2 LEU A 28 67.089 1.406 2.437 1.00 0.00 C ATOM 0 H LEU A 28 65.000 0.246 6.498 1.00 0.00 H new ATOM 0 HA LEU A 28 64.500 -1.068 3.929 1.00 0.00 H new ATOM 0 HB2 LEU A 28 66.108 1.059 4.786 1.00 0.00 H new ATOM 0 HB3 LEU A 28 67.184 -0.309 4.581 1.00 0.00 H new ATOM 0 HG LEU A 28 66.511 -0.610 2.298 1.00 0.00 H new ATOM 0 HD11 LEU A 28 64.668 0.751 1.381 1.00 0.00 H new ATOM 0 HD12 LEU A 28 64.098 -0.225 2.756 1.00 0.00 H new ATOM 0 HD13 LEU A 28 64.429 1.510 2.973 1.00 0.00 H new ATOM 0 HD21 LEU A 28 67.059 1.543 1.356 1.00 0.00 H new ATOM 0 HD22 LEU A 28 66.766 2.324 2.928 1.00 0.00 H new ATOM 0 HD23 LEU A 28 68.108 1.169 2.744 1.00 0.00 H new ATOM 494 N GLU A 29 65.709 -3.090 4.652 1.00 0.00 N ATOM 495 CA GLU A 29 66.278 -4.220 5.362 1.00 0.00 C ATOM 496 C GLU A 29 67.474 -4.781 4.703 1.00 0.00 C ATOM 497 O GLU A 29 67.926 -4.201 3.792 1.00 0.00 O ATOM 498 CB GLU A 29 65.247 -5.215 5.748 1.00 0.00 C ATOM 499 CG GLU A 29 64.302 -5.526 4.702 1.00 0.00 C ATOM 500 CD GLU A 29 62.910 -5.847 5.178 1.00 0.00 C ATOM 501 OE1 GLU A 29 62.096 -4.910 5.354 1.00 0.00 O ATOM 502 OE2 GLU A 29 62.586 -7.030 5.362 1.00 0.00 O ATOM 0 H GLU A 29 65.351 -3.237 3.708 1.00 0.00 H new ATOM 0 HA GLU A 29 66.665 -3.840 6.307 1.00 0.00 H new ATOM 0 HB2 GLU A 29 65.744 -6.134 6.058 1.00 0.00 H new ATOM 0 HB3 GLU A 29 64.702 -4.839 6.614 1.00 0.00 H new ATOM 0 HG2 GLU A 29 64.250 -4.680 4.017 1.00 0.00 H new ATOM 0 HG3 GLU A 29 64.680 -6.375 4.132 1.00 0.00 H new ATOM 509 N CYS A 30 68.103 -5.782 5.266 1.00 0.00 N ATOM 510 CA CYS A 30 69.129 -6.425 4.591 1.00 0.00 C ATOM 511 C CYS A 30 68.552 -7.326 3.553 1.00 0.00 C ATOM 512 O CYS A 30 67.696 -8.173 3.814 1.00 0.00 O ATOM 513 CB CYS A 30 70.051 -7.236 5.488 1.00 0.00 C ATOM 514 SG CYS A 30 71.516 -7.805 4.559 1.00 0.00 S ATOM 0 H CYS A 30 67.899 -6.148 6.196 1.00 0.00 H new ATOM 0 HA CYS A 30 69.738 -5.638 4.146 1.00 0.00 H new ATOM 0 HB2 CYS A 30 70.366 -6.630 6.338 1.00 0.00 H new ATOM 0 HB3 CYS A 30 69.513 -8.094 5.890 1.00 0.00 H new ATOM 0 HG CYS A 30 72.144 -8.709 5.251 1.00 0.00 H new ATOM 519 N VAL A 31 69.037 -7.129 2.419 1.00 0.00 N ATOM 520 CA VAL A 31 68.760 -7.906 1.251 1.00 0.00 C ATOM 521 C VAL A 31 69.222 -9.358 1.484 1.00 0.00 C ATOM 522 O VAL A 31 68.520 -10.321 1.182 1.00 0.00 O ATOM 523 CB VAL A 31 69.494 -7.198 0.048 1.00 0.00 C ATOM 524 CG1 VAL A 31 70.800 -6.671 0.465 1.00 0.00 C ATOM 525 CG2 VAL A 31 69.709 -8.061 -1.132 1.00 0.00 C ATOM 0 H VAL A 31 69.692 -6.369 2.237 1.00 0.00 H new ATOM 0 HA VAL A 31 67.696 -7.962 1.023 1.00 0.00 H new ATOM 0 HB VAL A 31 68.817 -6.396 -0.247 1.00 0.00 H new ATOM 0 HG11 VAL A 31 71.285 -6.188 -0.383 1.00 0.00 H new ATOM 0 HG12 VAL A 31 70.660 -5.944 1.265 1.00 0.00 H new ATOM 0 HG13 VAL A 31 71.425 -7.489 0.823 1.00 0.00 H new ATOM 0 HG21 VAL A 31 70.219 -7.493 -1.910 1.00 0.00 H new ATOM 0 HG22 VAL A 31 70.319 -8.919 -0.849 1.00 0.00 H new ATOM 0 HG23 VAL A 31 68.747 -8.409 -1.509 1.00 0.00 H new ATOM 535 N TYR A 32 70.327 -9.470 2.136 1.00 0.00 N ATOM 536 CA TYR A 32 70.993 -10.725 2.362 1.00 0.00 C ATOM 537 C TYR A 32 70.598 -11.378 3.721 1.00 0.00 C ATOM 538 O TYR A 32 70.382 -12.582 3.782 1.00 0.00 O ATOM 539 CB TYR A 32 72.510 -10.506 2.303 1.00 0.00 C ATOM 540 CG TYR A 32 72.922 -9.676 1.109 1.00 0.00 C ATOM 541 CD1 TYR A 32 72.478 -10.004 -0.163 1.00 0.00 C ATOM 542 CD2 TYR A 32 73.697 -8.521 1.264 1.00 0.00 C ATOM 543 CE1 TYR A 32 72.794 -9.241 -1.237 1.00 0.00 C ATOM 544 CE2 TYR A 32 74.028 -7.722 0.179 1.00 0.00 C ATOM 545 CZ TYR A 32 73.573 -8.095 -1.083 1.00 0.00 C ATOM 546 OH TYR A 32 73.867 -7.319 -2.176 1.00 0.00 O ATOM 0 H TYR A 32 70.815 -8.672 2.543 1.00 0.00 H new ATOM 0 HA TYR A 32 70.678 -11.415 1.579 1.00 0.00 H new ATOM 0 HB2 TYR A 32 72.840 -10.013 3.217 1.00 0.00 H new ATOM 0 HB3 TYR A 32 73.013 -11.472 2.263 1.00 0.00 H new ATOM 0 HD1 TYR A 32 71.868 -10.885 -0.300 1.00 0.00 H new ATOM 0 HD2 TYR A 32 74.045 -8.246 2.249 1.00 0.00 H new ATOM 0 HE1 TYR A 32 72.440 -9.522 -2.218 1.00 0.00 H new ATOM 0 HE2 TYR A 32 74.625 -6.831 0.310 1.00 0.00 H new ATOM 0 HH TYR A 32 74.418 -6.557 -1.898 1.00 0.00 H new ATOM 556 N CYS A 33 70.480 -10.577 4.802 1.00 0.00 N ATOM 557 CA CYS A 33 70.193 -11.127 6.155 1.00 0.00 C ATOM 558 C CYS A 33 68.735 -11.051 6.515 1.00 0.00 C ATOM 559 O CYS A 33 68.286 -11.730 7.449 1.00 0.00 O ATOM 560 CB CYS A 33 70.928 -10.367 7.231 1.00 0.00 C ATOM 561 SG CYS A 33 72.703 -10.337 7.065 1.00 0.00 S ATOM 0 H CYS A 33 70.576 -9.562 4.772 1.00 0.00 H new ATOM 0 HA CYS A 33 70.519 -12.166 6.106 1.00 0.00 H new ATOM 0 HB2 CYS A 33 70.563 -9.340 7.241 1.00 0.00 H new ATOM 0 HB3 CYS A 33 70.677 -10.804 8.198 1.00 0.00 H new ATOM 0 HG CYS A 33 73.128 -9.113 7.172 1.00 0.00 H new ATOM 566 N LYS A 34 68.019 -10.203 5.809 1.00 0.00 N ATOM 567 CA LYS A 34 66.624 -9.937 6.021 1.00 0.00 C ATOM 568 C LYS A 34 66.359 -9.194 7.332 1.00 0.00 C ATOM 569 O LYS A 34 65.220 -9.103 7.791 1.00 0.00 O ATOM 570 CB LYS A 34 65.781 -11.203 5.892 1.00 0.00 C ATOM 571 CG LYS A 34 65.755 -11.804 4.488 1.00 0.00 C ATOM 572 CD LYS A 34 67.084 -12.371 4.025 1.00 0.00 C ATOM 573 CE LYS A 34 66.974 -13.085 2.699 1.00 0.00 C ATOM 574 NZ LYS A 34 66.550 -12.188 1.606 1.00 0.00 N ATOM 0 H LYS A 34 68.415 -9.661 5.041 1.00 0.00 H new ATOM 0 HA LYS A 34 66.310 -9.262 5.224 1.00 0.00 H new ATOM 0 HB2 LYS A 34 66.162 -11.951 6.587 1.00 0.00 H new ATOM 0 HB3 LYS A 34 64.759 -10.977 6.196 1.00 0.00 H new ATOM 0 HG2 LYS A 34 65.006 -12.595 4.458 1.00 0.00 H new ATOM 0 HG3 LYS A 34 65.436 -11.036 3.783 1.00 0.00 H new ATOM 0 HD2 LYS A 34 67.811 -11.563 3.941 1.00 0.00 H new ATOM 0 HD3 LYS A 34 67.463 -13.063 4.777 1.00 0.00 H new ATOM 0 HE2 LYS A 34 67.938 -13.528 2.448 1.00 0.00 H new ATOM 0 HE3 LYS A 34 66.261 -13.904 2.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 66.555 -12.710 0.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 65.590 -11.838 1.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 67.206 -11.383 1.543 1.00 0.00 H new ATOM 588 N GLN A 35 67.408 -8.645 7.926 1.00 0.00 N ATOM 589 CA GLN A 35 67.293 -7.912 9.105 1.00 0.00 C ATOM 590 C GLN A 35 67.167 -6.438 8.800 1.00 0.00 C ATOM 591 O GLN A 35 67.895 -5.905 7.984 1.00 0.00 O ATOM 592 CB GLN A 35 68.474 -8.164 9.965 1.00 0.00 C ATOM 593 CG GLN A 35 69.800 -7.592 9.532 1.00 0.00 C ATOM 594 CD GLN A 35 70.813 -7.836 10.595 1.00 0.00 C ATOM 595 OE1 GLN A 35 70.343 -7.901 11.802 1.00 0.00 O flip ATOM 596 NE2 GLN A 35 72.008 -7.974 10.337 1.00 0.00 N flip ATOM 0 H GLN A 35 68.361 -8.717 7.570 1.00 0.00 H new ATOM 0 HA GLN A 35 66.394 -8.228 9.634 1.00 0.00 H new ATOM 0 HB2 GLN A 35 68.252 -7.776 10.959 1.00 0.00 H new ATOM 0 HB3 GLN A 35 68.592 -9.243 10.063 1.00 0.00 H new ATOM 0 HG2 GLN A 35 70.119 -8.052 8.597 1.00 0.00 H new ATOM 0 HG3 GLN A 35 69.704 -6.523 9.344 1.00 0.00 H new ATOM 0 HE21 GLN A 35 72.331 -7.915 9.371 1.00 0.00 H new ATOM 0 HE22 GLN A 35 72.675 -8.148 11.089 1.00 0.00 H new ATOM 605 N GLN A 36 66.221 -5.804 9.404 1.00 0.00 N ATOM 606 CA GLN A 36 65.994 -4.426 9.247 1.00 0.00 C ATOM 607 C GLN A 36 67.118 -3.630 9.818 1.00 0.00 C ATOM 608 O GLN A 36 67.505 -3.811 10.982 1.00 0.00 O ATOM 609 CB GLN A 36 64.703 -4.106 9.906 1.00 0.00 C ATOM 610 CG GLN A 36 63.549 -4.677 9.141 1.00 0.00 C ATOM 611 CD GLN A 36 62.231 -4.704 9.908 1.00 0.00 C ATOM 612 OE1 GLN A 36 62.289 -4.862 11.204 1.00 0.00 O flip ATOM 613 NE2 GLN A 36 61.154 -4.600 9.315 1.00 0.00 N flip ATOM 0 H GLN A 36 65.566 -6.256 10.042 1.00 0.00 H new ATOM 0 HA GLN A 36 65.943 -4.166 8.190 1.00 0.00 H new ATOM 0 HB2 GLN A 36 64.702 -4.503 10.921 1.00 0.00 H new ATOM 0 HB3 GLN A 36 64.591 -3.025 9.986 1.00 0.00 H new ATOM 0 HG2 GLN A 36 63.412 -4.096 8.229 1.00 0.00 H new ATOM 0 HG3 GLN A 36 63.799 -5.694 8.837 1.00 0.00 H new ATOM 0 HE21 GLN A 36 61.139 -4.477 8.302 1.00 0.00 H new ATOM 0 HE22 GLN A 36 60.279 -4.637 9.837 1.00 0.00 H new ATOM 622 N LEU A 37 67.666 -2.808 8.994 1.00 0.00 N ATOM 623 CA LEU A 37 68.755 -1.960 9.368 1.00 0.00 C ATOM 624 C LEU A 37 68.416 -0.970 10.447 1.00 0.00 C ATOM 625 O LEU A 37 67.306 -0.422 10.514 1.00 0.00 O ATOM 626 CB LEU A 37 69.366 -1.236 8.183 1.00 0.00 C ATOM 627 CG LEU A 37 70.447 -1.972 7.400 1.00 0.00 C ATOM 628 CD1 LEU A 37 69.884 -3.097 6.561 1.00 0.00 C ATOM 629 CD2 LEU A 37 71.265 -0.996 6.576 1.00 0.00 C ATOM 0 H LEU A 37 67.369 -2.700 8.024 1.00 0.00 H new ATOM 0 HA LEU A 37 69.495 -2.647 9.779 1.00 0.00 H new ATOM 0 HB2 LEU A 37 68.563 -0.981 7.492 1.00 0.00 H new ATOM 0 HB3 LEU A 37 69.788 -0.297 8.542 1.00 0.00 H new ATOM 0 HG LEU A 37 71.115 -2.443 8.120 1.00 0.00 H new ATOM 0 HD11 LEU A 37 70.694 -3.590 6.023 1.00 0.00 H new ATOM 0 HD12 LEU A 37 69.386 -3.819 7.208 1.00 0.00 H new ATOM 0 HD13 LEU A 37 69.166 -2.694 5.847 1.00 0.00 H new ATOM 0 HD21 LEU A 37 72.032 -1.539 6.024 1.00 0.00 H new ATOM 0 HD22 LEU A 37 70.613 -0.476 5.875 1.00 0.00 H new ATOM 0 HD23 LEU A 37 71.739 -0.270 7.237 1.00 0.00 H new ATOM 641 N LEU A 38 69.401 -0.761 11.287 1.00 0.00 N ATOM 642 CA LEU A 38 69.384 0.191 12.338 1.00 0.00 C ATOM 643 C LEU A 38 69.448 1.522 11.648 1.00 0.00 C ATOM 644 O LEU A 38 70.256 1.649 10.740 1.00 0.00 O ATOM 645 CB LEU A 38 70.657 -0.013 13.113 1.00 0.00 C ATOM 646 CG LEU A 38 70.581 0.020 14.619 1.00 0.00 C ATOM 647 CD1 LEU A 38 71.926 -0.369 15.186 1.00 0.00 C ATOM 648 CD2 LEU A 38 70.155 1.384 15.135 1.00 0.00 C ATOM 0 H LEU A 38 70.275 -1.285 11.242 1.00 0.00 H new ATOM 0 HA LEU A 38 68.519 0.114 12.997 1.00 0.00 H new ATOM 0 HB2 LEU A 38 71.075 -0.976 12.821 1.00 0.00 H new ATOM 0 HB3 LEU A 38 71.367 0.752 12.797 1.00 0.00 H new ATOM 0 HG LEU A 38 69.822 -0.691 14.945 1.00 0.00 H new ATOM 0 HD11 LEU A 38 71.882 -0.348 16.275 1.00 0.00 H new ATOM 0 HD12 LEU A 38 72.185 -1.374 14.852 1.00 0.00 H new ATOM 0 HD13 LEU A 38 72.684 0.334 14.840 1.00 0.00 H new ATOM 0 HD21 LEU A 38 70.113 1.364 16.224 1.00 0.00 H new ATOM 0 HD22 LEU A 38 70.876 2.136 14.813 1.00 0.00 H new ATOM 0 HD23 LEU A 38 69.170 1.632 14.738 1.00 0.00 H new ATOM 660 N ARG A 39 68.608 2.493 12.020 1.00 0.00 N ATOM 661 CA ARG A 39 68.554 3.788 11.292 1.00 0.00 C ATOM 662 C ARG A 39 69.948 4.398 11.095 1.00 0.00 C ATOM 663 O ARG A 39 70.199 5.014 10.089 1.00 0.00 O ATOM 664 CB ARG A 39 67.617 4.841 11.949 1.00 0.00 C ATOM 665 CG ARG A 39 68.214 5.620 13.125 1.00 0.00 C ATOM 666 CD ARG A 39 68.376 4.780 14.386 1.00 0.00 C ATOM 667 NE ARG A 39 69.107 5.514 15.416 1.00 0.00 N ATOM 668 CZ ARG A 39 69.088 5.266 16.735 1.00 0.00 C ATOM 669 NH1 ARG A 39 68.326 4.297 17.241 1.00 0.00 N ATOM 670 NH2 ARG A 39 69.832 5.996 17.546 1.00 0.00 N ATOM 0 H ARG A 39 67.962 2.421 12.806 1.00 0.00 H new ATOM 0 HA ARG A 39 68.130 3.536 10.320 1.00 0.00 H new ATOM 0 HB2 ARG A 39 67.309 5.554 11.184 1.00 0.00 H new ATOM 0 HB3 ARG A 39 66.716 4.334 12.293 1.00 0.00 H new ATOM 0 HG2 ARG A 39 69.187 6.015 12.833 1.00 0.00 H new ATOM 0 HG3 ARG A 39 67.576 6.475 13.346 1.00 0.00 H new ATOM 0 HD2 ARG A 39 67.395 4.495 14.765 1.00 0.00 H new ATOM 0 HD3 ARG A 39 68.906 3.858 14.147 1.00 0.00 H new ATOM 0 HE ARG A 39 69.689 6.291 15.102 1.00 0.00 H new ATOM 0 HH11 ARG A 39 67.745 3.730 16.623 1.00 0.00 H new ATOM 0 HH12 ARG A 39 68.324 4.122 18.246 1.00 0.00 H new ATOM 0 HH21 ARG A 39 70.416 6.742 17.169 1.00 0.00 H new ATOM 0 HH22 ARG A 39 69.823 5.813 18.549 1.00 0.00 H new ATOM 684 N ARG A 40 70.856 4.158 12.048 1.00 0.00 N ATOM 685 CA ARG A 40 72.199 4.639 11.987 1.00 0.00 C ATOM 686 C ARG A 40 72.918 4.074 10.751 1.00 0.00 C ATOM 687 O ARG A 40 73.571 4.814 10.012 1.00 0.00 O ATOM 688 CB ARG A 40 72.906 4.198 13.230 1.00 0.00 C ATOM 689 CG ARG A 40 74.162 4.951 13.497 1.00 0.00 C ATOM 690 CD ARG A 40 74.900 4.363 14.668 1.00 0.00 C ATOM 691 NE ARG A 40 75.429 3.047 14.329 1.00 0.00 N ATOM 692 CZ ARG A 40 76.530 2.488 14.815 1.00 0.00 C ATOM 693 NH1 ARG A 40 77.221 3.071 15.796 1.00 0.00 N ATOM 694 NH2 ARG A 40 76.932 1.336 14.309 1.00 0.00 N ATOM 0 H ARG A 40 70.654 3.614 12.887 1.00 0.00 H new ATOM 0 HA ARG A 40 72.200 5.726 11.911 1.00 0.00 H new ATOM 0 HB2 ARG A 40 72.235 4.313 14.081 1.00 0.00 H new ATOM 0 HB3 ARG A 40 73.138 3.136 13.149 1.00 0.00 H new ATOM 0 HG2 ARG A 40 74.799 4.930 12.613 1.00 0.00 H new ATOM 0 HG3 ARG A 40 73.929 5.997 13.697 1.00 0.00 H new ATOM 0 HD2 ARG A 40 75.715 5.025 14.961 1.00 0.00 H new ATOM 0 HD3 ARG A 40 74.231 4.283 15.524 1.00 0.00 H new ATOM 0 HE ARG A 40 74.899 2.501 13.650 1.00 0.00 H new ATOM 0 HH11 ARG A 40 76.905 3.960 16.184 1.00 0.00 H new ATOM 0 HH12 ARG A 40 78.065 2.628 16.158 1.00 0.00 H new ATOM 0 HH21 ARG A 40 76.399 0.894 13.560 1.00 0.00 H new ATOM 0 HH22 ARG A 40 77.776 0.888 14.667 1.00 0.00 H new ATOM 708 N GLU A 41 72.730 2.773 10.515 1.00 0.00 N ATOM 709 CA GLU A 41 73.345 2.064 9.385 1.00 0.00 C ATOM 710 C GLU A 41 72.635 2.489 8.110 1.00 0.00 C ATOM 711 O GLU A 41 73.229 2.541 7.028 1.00 0.00 O ATOM 712 CB GLU A 41 73.191 0.533 9.567 1.00 0.00 C ATOM 713 CG GLU A 41 73.561 -0.022 10.942 1.00 0.00 C ATOM 714 CD GLU A 41 74.851 0.503 11.515 1.00 0.00 C ATOM 715 OE1 GLU A 41 75.906 -0.090 11.279 1.00 0.00 O ATOM 716 OE2 GLU A 41 74.817 1.498 12.253 1.00 0.00 O ATOM 0 H GLU A 41 72.146 2.178 11.103 1.00 0.00 H new ATOM 0 HA GLU A 41 74.406 2.307 9.333 1.00 0.00 H new ATOM 0 HB2 GLU A 41 72.156 0.265 9.356 1.00 0.00 H new ATOM 0 HB3 GLU A 41 73.808 0.035 8.819 1.00 0.00 H new ATOM 0 HG2 GLU A 41 72.753 0.205 11.638 1.00 0.00 H new ATOM 0 HG3 GLU A 41 73.627 -1.108 10.873 1.00 0.00 H new ATOM 723 N VAL A 42 71.353 2.795 8.245 1.00 0.00 N ATOM 724 CA VAL A 42 70.574 3.270 7.129 1.00 0.00 C ATOM 725 C VAL A 42 71.118 4.642 6.716 1.00 0.00 C ATOM 726 O VAL A 42 71.338 4.884 5.552 1.00 0.00 O ATOM 727 CB VAL A 42 69.051 3.375 7.448 1.00 0.00 C ATOM 728 CG1 VAL A 42 68.271 3.553 6.178 1.00 0.00 C ATOM 729 CG2 VAL A 42 68.548 2.142 8.152 1.00 0.00 C ATOM 0 H VAL A 42 70.836 2.720 9.121 1.00 0.00 H new ATOM 0 HA VAL A 42 70.667 2.547 6.319 1.00 0.00 H new ATOM 0 HB VAL A 42 68.913 4.236 8.102 1.00 0.00 H new ATOM 0 HG11 VAL A 42 67.209 3.625 6.411 1.00 0.00 H new ATOM 0 HG12 VAL A 42 68.596 4.465 5.676 1.00 0.00 H new ATOM 0 HG13 VAL A 42 68.442 2.698 5.523 1.00 0.00 H new ATOM 0 HG21 VAL A 42 67.483 2.250 8.359 1.00 0.00 H new ATOM 0 HG22 VAL A 42 68.708 1.270 7.518 1.00 0.00 H new ATOM 0 HG23 VAL A 42 69.088 2.012 9.090 1.00 0.00 H new ATOM 739 N TYR A 43 71.384 5.525 7.698 1.00 0.00 N ATOM 740 CA TYR A 43 72.002 6.823 7.413 1.00 0.00 C ATOM 741 C TYR A 43 73.277 6.686 6.641 1.00 0.00 C ATOM 742 O TYR A 43 73.492 7.430 5.714 1.00 0.00 O ATOM 743 CB TYR A 43 72.284 7.641 8.669 1.00 0.00 C ATOM 744 CG TYR A 43 71.073 8.226 9.280 1.00 0.00 C ATOM 745 CD1 TYR A 43 70.281 9.094 8.571 1.00 0.00 C ATOM 746 CD2 TYR A 43 70.693 7.885 10.552 1.00 0.00 C ATOM 747 CE1 TYR A 43 69.147 9.609 9.121 1.00 0.00 C ATOM 748 CE2 TYR A 43 69.560 8.389 11.107 1.00 0.00 C ATOM 749 CZ TYR A 43 68.793 9.249 10.392 1.00 0.00 C ATOM 750 OH TYR A 43 67.659 9.752 10.941 1.00 0.00 O ATOM 0 H TYR A 43 71.181 5.361 8.684 1.00 0.00 H new ATOM 0 HA TYR A 43 71.264 7.352 6.810 1.00 0.00 H new ATOM 0 HB2 TYR A 43 72.780 7.005 9.403 1.00 0.00 H new ATOM 0 HB3 TYR A 43 72.979 8.443 8.421 1.00 0.00 H new ATOM 0 HD1 TYR A 43 70.560 9.372 7.565 1.00 0.00 H new ATOM 0 HD2 TYR A 43 71.305 7.203 11.123 1.00 0.00 H new ATOM 0 HE1 TYR A 43 68.532 10.296 8.558 1.00 0.00 H new ATOM 0 HE2 TYR A 43 69.273 8.107 12.109 1.00 0.00 H new ATOM 0 HH TYR A 43 67.295 10.450 10.357 1.00 0.00 H new ATOM 760 N ASP A 44 74.089 5.700 6.996 1.00 0.00 N ATOM 761 CA ASP A 44 75.384 5.460 6.377 1.00 0.00 C ATOM 762 C ASP A 44 75.271 5.337 4.904 1.00 0.00 C ATOM 763 O ASP A 44 76.121 5.810 4.146 1.00 0.00 O ATOM 764 CB ASP A 44 75.979 4.177 6.897 1.00 0.00 C ATOM 765 CG ASP A 44 76.465 4.267 8.305 1.00 0.00 C ATOM 766 OD1 ASP A 44 77.277 5.183 8.612 1.00 0.00 O ATOM 767 OD2 ASP A 44 76.116 3.427 9.107 1.00 0.00 O ATOM 0 H ASP A 44 73.862 5.034 7.734 1.00 0.00 H new ATOM 0 HA ASP A 44 76.017 6.312 6.624 1.00 0.00 H new ATOM 0 HB2 ASP A 44 75.231 3.387 6.830 1.00 0.00 H new ATOM 0 HB3 ASP A 44 76.809 3.885 6.254 1.00 0.00 H new ATOM 772 N PHE A 45 74.236 4.713 4.511 1.00 0.00 N ATOM 773 CA PHE A 45 73.966 4.430 3.165 1.00 0.00 C ATOM 774 C PHE A 45 73.844 5.745 2.340 1.00 0.00 C ATOM 775 O PHE A 45 74.485 5.888 1.300 1.00 0.00 O ATOM 776 CB PHE A 45 72.697 3.641 3.138 1.00 0.00 C ATOM 777 CG PHE A 45 72.642 2.634 2.098 1.00 0.00 C ATOM 778 CD1 PHE A 45 73.187 1.360 2.301 1.00 0.00 C ATOM 779 CD2 PHE A 45 72.038 2.928 0.917 1.00 0.00 C ATOM 780 CE1 PHE A 45 73.096 0.428 1.300 1.00 0.00 C ATOM 781 CE2 PHE A 45 71.948 2.005 -0.060 1.00 0.00 C ATOM 782 CZ PHE A 45 72.467 0.756 0.121 1.00 0.00 C ATOM 0 H PHE A 45 73.519 4.369 5.150 1.00 0.00 H new ATOM 0 HA PHE A 45 74.776 3.859 2.711 1.00 0.00 H new ATOM 0 HB2 PHE A 45 72.564 3.155 4.105 1.00 0.00 H new ATOM 0 HB3 PHE A 45 71.860 4.327 3.008 1.00 0.00 H new ATOM 0 HD1 PHE A 45 73.673 1.115 3.234 1.00 0.00 H new ATOM 0 HD2 PHE A 45 71.625 3.913 0.760 1.00 0.00 H new ATOM 0 HE1 PHE A 45 73.515 -0.558 1.436 1.00 0.00 H new ATOM 0 HE2 PHE A 45 71.462 2.255 -0.992 1.00 0.00 H new ATOM 0 HZ PHE A 45 72.384 0.021 -0.666 1.00 0.00 H new ATOM 792 N ALA A 46 73.046 6.697 2.842 1.00 0.00 N ATOM 793 CA ALA A 46 72.866 8.006 2.184 1.00 0.00 C ATOM 794 C ALA A 46 73.929 9.010 2.590 1.00 0.00 C ATOM 795 O ALA A 46 74.098 10.033 1.936 1.00 0.00 O ATOM 796 CB ALA A 46 71.509 8.593 2.460 1.00 0.00 C ATOM 0 H ALA A 46 72.512 6.588 3.704 1.00 0.00 H new ATOM 0 HA ALA A 46 72.961 7.809 1.116 1.00 0.00 H new ATOM 0 HB1 ALA A 46 71.420 9.556 1.957 1.00 0.00 H new ATOM 0 HB2 ALA A 46 70.738 7.917 2.090 1.00 0.00 H new ATOM 0 HB3 ALA A 46 71.384 8.732 3.534 1.00 0.00 H new ATOM 802 N ARG A 47 74.600 8.769 3.707 1.00 0.00 N ATOM 803 CA ARG A 47 75.686 9.641 4.138 1.00 0.00 C ATOM 804 C ARG A 47 76.838 9.509 3.161 1.00 0.00 C ATOM 805 O ARG A 47 77.586 10.454 2.902 1.00 0.00 O ATOM 806 CB ARG A 47 76.074 9.353 5.606 1.00 0.00 C ATOM 807 CG ARG A 47 75.449 10.312 6.622 1.00 0.00 C ATOM 808 CD ARG A 47 73.936 10.368 6.504 1.00 0.00 C ATOM 809 NE ARG A 47 73.319 11.229 7.518 1.00 0.00 N ATOM 810 CZ ARG A 47 72.330 12.105 7.280 1.00 0.00 C ATOM 811 NH1 ARG A 47 71.945 12.352 6.040 1.00 0.00 N ATOM 812 NH2 ARG A 47 71.765 12.757 8.280 1.00 0.00 N ATOM 0 H ARG A 47 74.414 7.982 4.329 1.00 0.00 H new ATOM 0 HA ARG A 47 75.368 10.683 4.126 1.00 0.00 H new ATOM 0 HB2 ARG A 47 75.777 8.334 5.855 1.00 0.00 H new ATOM 0 HB3 ARG A 47 77.159 9.400 5.699 1.00 0.00 H new ATOM 0 HG2 ARG A 47 75.722 9.999 7.630 1.00 0.00 H new ATOM 0 HG3 ARG A 47 75.860 11.311 6.477 1.00 0.00 H new ATOM 0 HD2 ARG A 47 73.667 10.732 5.512 1.00 0.00 H new ATOM 0 HD3 ARG A 47 73.531 9.360 6.595 1.00 0.00 H new ATOM 0 HE ARG A 47 73.667 11.157 8.474 1.00 0.00 H new ATOM 0 HH11 ARG A 47 72.400 11.876 5.261 1.00 0.00 H new ATOM 0 HH12 ARG A 47 71.193 13.018 5.863 1.00 0.00 H new ATOM 0 HH21 ARG A 47 72.080 12.596 9.237 1.00 0.00 H new ATOM 0 HH22 ARG A 47 71.014 13.422 8.096 1.00 0.00 H new ATOM 826 N ARG A 48 76.926 8.345 2.594 1.00 0.00 N ATOM 827 CA ARG A 48 77.812 8.060 1.499 1.00 0.00 C ATOM 828 C ARG A 48 76.920 7.947 0.257 1.00 0.00 C ATOM 829 O ARG A 48 75.880 8.588 0.197 1.00 0.00 O ATOM 830 CB ARG A 48 78.458 6.749 1.766 1.00 0.00 C ATOM 831 CG ARG A 48 79.269 6.683 3.022 1.00 0.00 C ATOM 832 CD ARG A 48 79.622 5.255 3.325 1.00 0.00 C ATOM 833 NE ARG A 48 78.470 4.451 3.727 1.00 0.00 N ATOM 834 CZ ARG A 48 78.559 3.267 4.344 1.00 0.00 C ATOM 835 NH1 ARG A 48 79.747 2.801 4.712 1.00 0.00 N ATOM 836 NH2 ARG A 48 77.454 2.574 4.618 1.00 0.00 N ATOM 0 H ARG A 48 76.369 7.542 2.886 1.00 0.00 H new ATOM 0 HA ARG A 48 78.580 8.822 1.367 1.00 0.00 H new ATOM 0 HB2 ARG A 48 77.684 5.983 1.812 1.00 0.00 H new ATOM 0 HB3 ARG A 48 79.103 6.501 0.923 1.00 0.00 H new ATOM 0 HG2 ARG A 48 80.177 7.276 2.911 1.00 0.00 H new ATOM 0 HG3 ARG A 48 78.707 7.112 3.852 1.00 0.00 H new ATOM 0 HD2 ARG A 48 80.081 4.806 2.444 1.00 0.00 H new ATOM 0 HD3 ARG A 48 80.368 5.232 4.119 1.00 0.00 H new ATOM 0 HE ARG A 48 77.539 4.815 3.524 1.00 0.00 H new ATOM 0 HH11 ARG A 48 80.589 3.345 4.524 1.00 0.00 H new ATOM 0 HH12 ARG A 48 79.817 1.899 5.182 1.00 0.00 H new ATOM 0 HH21 ARG A 48 76.541 2.946 4.357 1.00 0.00 H new ATOM 0 HH22 ARG A 48 77.522 1.671 5.088 1.00 0.00 H new ATOM 850 N ASP A 49 77.303 7.173 -0.728 1.00 0.00 N ATOM 851 CA ASP A 49 76.415 6.933 -1.859 1.00 0.00 C ATOM 852 C ASP A 49 76.528 5.500 -2.280 1.00 0.00 C ATOM 853 O ASP A 49 77.319 5.148 -3.150 1.00 0.00 O ATOM 854 CB ASP A 49 76.681 7.854 -3.057 1.00 0.00 C ATOM 855 CG ASP A 49 75.552 7.809 -4.090 1.00 0.00 C ATOM 856 OD1 ASP A 49 75.546 6.939 -4.983 1.00 0.00 O ATOM 857 OD2 ASP A 49 74.652 8.665 -4.028 1.00 0.00 O ATOM 0 H ASP A 49 78.206 6.701 -0.779 1.00 0.00 H new ATOM 0 HA ASP A 49 75.403 7.159 -1.522 1.00 0.00 H new ATOM 0 HB2 ASP A 49 76.806 8.878 -2.704 1.00 0.00 H new ATOM 0 HB3 ASP A 49 77.618 7.564 -3.534 1.00 0.00 H new ATOM 862 N LEU A 50 75.845 4.660 -1.577 1.00 0.00 N ATOM 863 CA LEU A 50 75.818 3.264 -1.890 1.00 0.00 C ATOM 864 C LEU A 50 74.549 3.003 -2.637 1.00 0.00 C ATOM 865 O LEU A 50 73.614 3.824 -2.580 1.00 0.00 O ATOM 866 CB LEU A 50 75.917 2.376 -0.614 1.00 0.00 C ATOM 867 CG LEU A 50 77.180 2.586 0.252 1.00 0.00 C ATOM 868 CD1 LEU A 50 77.155 3.895 0.925 1.00 0.00 C ATOM 869 CD2 LEU A 50 77.402 1.506 1.275 1.00 0.00 C ATOM 0 H LEU A 50 75.286 4.920 -0.765 1.00 0.00 H new ATOM 0 HA LEU A 50 76.684 3.003 -2.498 1.00 0.00 H new ATOM 0 HB2 LEU A 50 75.039 2.562 0.005 1.00 0.00 H new ATOM 0 HB3 LEU A 50 75.877 1.330 -0.918 1.00 0.00 H new ATOM 0 HG LEU A 50 78.014 2.543 -0.449 1.00 0.00 H new ATOM 0 HD11 LEU A 50 78.057 4.012 1.526 1.00 0.00 H new ATOM 0 HD12 LEU A 50 77.111 4.687 0.178 1.00 0.00 H new ATOM 0 HD13 LEU A 50 76.278 3.956 1.570 1.00 0.00 H new ATOM 0 HD21 LEU A 50 78.307 1.723 1.843 1.00 0.00 H new ATOM 0 HD22 LEU A 50 76.549 1.466 1.952 1.00 0.00 H new ATOM 0 HD23 LEU A 50 77.512 0.545 0.772 1.00 0.00 H new ATOM 881 N CYS A 51 74.496 1.937 -3.359 1.00 0.00 N ATOM 882 CA CYS A 51 73.329 1.650 -4.134 1.00 0.00 C ATOM 883 C CYS A 51 72.501 0.612 -3.450 1.00 0.00 C ATOM 884 O CYS A 51 73.035 -0.290 -2.787 1.00 0.00 O ATOM 885 CB CYS A 51 73.705 1.226 -5.549 1.00 0.00 C ATOM 886 SG CYS A 51 74.860 -0.150 -5.615 1.00 0.00 S ATOM 0 H CYS A 51 75.244 1.247 -3.432 1.00 0.00 H new ATOM 0 HA CYS A 51 72.732 2.558 -4.218 1.00 0.00 H new ATOM 0 HB2 CYS A 51 72.798 0.953 -6.089 1.00 0.00 H new ATOM 0 HB3 CYS A 51 74.141 2.079 -6.069 1.00 0.00 H new ATOM 0 HG CYS A 51 75.118 -0.440 -6.855 1.00 0.00 H new ATOM 892 N ILE A 52 71.224 0.733 -3.595 1.00 0.00 N ATOM 893 CA ILE A 52 70.319 -0.169 -2.983 1.00 0.00 C ATOM 894 C ILE A 52 70.213 -1.410 -3.740 1.00 0.00 C ATOM 895 O ILE A 52 70.159 -1.437 -4.966 1.00 0.00 O ATOM 896 CB ILE A 52 68.954 0.472 -2.724 1.00 0.00 C ATOM 897 CG1 ILE A 52 69.167 1.413 -1.608 1.00 0.00 C ATOM 898 CG2 ILE A 52 67.845 -0.550 -2.391 1.00 0.00 C ATOM 899 CD1 ILE A 52 67.968 1.973 -1.070 1.00 0.00 C ATOM 0 H ILE A 52 70.780 1.467 -4.146 1.00 0.00 H new ATOM 0 HA ILE A 52 70.727 -0.424 -2.005 1.00 0.00 H new ATOM 0 HB ILE A 52 68.596 0.969 -3.626 1.00 0.00 H new ATOM 0 HG12 ILE A 52 69.702 0.897 -0.811 1.00 0.00 H new ATOM 0 HG13 ILE A 52 69.810 2.224 -1.950 1.00 0.00 H new ATOM 0 HG21 ILE A 52 66.906 -0.025 -2.219 1.00 0.00 H new ATOM 0 HG22 ILE A 52 67.726 -1.243 -3.224 1.00 0.00 H new ATOM 0 HG23 ILE A 52 68.119 -1.105 -1.494 1.00 0.00 H new ATOM 0 HD11 ILE A 52 68.218 2.652 -0.255 1.00 0.00 H new ATOM 0 HD12 ILE A 52 67.440 2.521 -1.851 1.00 0.00 H new ATOM 0 HD13 ILE A 52 67.330 1.173 -0.693 1.00 0.00 H new ATOM 911 N VAL A 53 70.205 -2.410 -2.996 1.00 0.00 N ATOM 912 CA VAL A 53 70.223 -3.707 -3.440 1.00 0.00 C ATOM 913 C VAL A 53 68.882 -4.322 -3.218 1.00 0.00 C ATOM 914 O VAL A 53 68.386 -4.460 -2.096 1.00 0.00 O ATOM 915 CB VAL A 53 71.336 -4.482 -2.735 1.00 0.00 C ATOM 916 CG1 VAL A 53 72.676 -4.126 -3.369 1.00 0.00 C ATOM 917 CG2 VAL A 53 71.366 -4.075 -1.273 1.00 0.00 C ATOM 0 H VAL A 53 70.184 -2.336 -1.979 1.00 0.00 H new ATOM 0 HA VAL A 53 70.433 -3.738 -4.509 1.00 0.00 H new ATOM 0 HB VAL A 53 71.155 -5.553 -2.826 1.00 0.00 H new ATOM 0 HG11 VAL A 53 73.473 -4.677 -2.869 1.00 0.00 H new ATOM 0 HG12 VAL A 53 72.660 -4.391 -4.426 1.00 0.00 H new ATOM 0 HG13 VAL A 53 72.855 -3.056 -3.266 1.00 0.00 H new ATOM 0 HG21 VAL A 53 72.157 -4.622 -0.759 1.00 0.00 H new ATOM 0 HG22 VAL A 53 71.557 -3.005 -1.197 1.00 0.00 H new ATOM 0 HG23 VAL A 53 70.406 -4.306 -0.811 1.00 0.00 H new ATOM 927 N TYR A 54 68.275 -4.604 -4.273 1.00 0.00 N ATOM 928 CA TYR A 54 67.026 -5.206 -4.266 1.00 0.00 C ATOM 929 C TYR A 54 67.215 -6.648 -4.358 1.00 0.00 C ATOM 930 O TYR A 54 67.823 -7.152 -5.310 1.00 0.00 O ATOM 931 CB TYR A 54 66.199 -4.700 -5.431 1.00 0.00 C ATOM 932 CG TYR A 54 65.871 -3.248 -5.306 1.00 0.00 C ATOM 933 CD1 TYR A 54 66.802 -2.265 -5.600 1.00 0.00 C ATOM 934 CD2 TYR A 54 64.636 -2.857 -4.872 1.00 0.00 C ATOM 935 CE1 TYR A 54 66.486 -0.944 -5.448 1.00 0.00 C ATOM 936 CE2 TYR A 54 64.330 -1.559 -4.722 1.00 0.00 C ATOM 937 CZ TYR A 54 65.245 -0.606 -5.002 1.00 0.00 C ATOM 938 OH TYR A 54 64.926 0.703 -4.807 1.00 0.00 O ATOM 0 H TYR A 54 68.644 -4.417 -5.205 1.00 0.00 H new ATOM 0 HA TYR A 54 66.493 -4.963 -3.347 1.00 0.00 H new ATOM 0 HB2 TYR A 54 66.743 -4.868 -6.360 1.00 0.00 H new ATOM 0 HB3 TYR A 54 65.275 -5.275 -5.494 1.00 0.00 H new ATOM 0 HD1 TYR A 54 67.784 -2.544 -5.952 1.00 0.00 H new ATOM 0 HD2 TYR A 54 63.892 -3.606 -4.645 1.00 0.00 H new ATOM 0 HE1 TYR A 54 67.212 -0.178 -5.679 1.00 0.00 H new ATOM 0 HE2 TYR A 54 63.347 -1.275 -4.376 1.00 0.00 H new ATOM 0 HH TYR A 54 65.351 1.250 -5.500 1.00 0.00 H new ATOM 948 N ARG A 55 66.753 -7.319 -3.358 1.00 0.00 N ATOM 949 CA ARG A 55 66.840 -8.761 -3.382 1.00 0.00 C ATOM 950 C ARG A 55 65.607 -9.133 -4.140 1.00 0.00 C ATOM 951 O ARG A 55 64.475 -8.861 -3.648 1.00 0.00 O ATOM 952 CB ARG A 55 66.811 -9.419 -1.973 1.00 0.00 C ATOM 953 CG ARG A 55 67.826 -10.610 -1.723 1.00 0.00 C ATOM 954 CD ARG A 55 67.521 -11.873 -2.547 1.00 0.00 C ATOM 955 NE ARG A 55 67.952 -11.753 -3.951 1.00 0.00 N ATOM 956 CZ ARG A 55 67.437 -12.419 -5.008 1.00 0.00 C ATOM 957 NH1 ARG A 55 66.360 -13.192 -4.876 1.00 0.00 N ATOM 958 NH2 ARG A 55 67.999 -12.279 -6.199 1.00 0.00 N ATOM 0 H ARG A 55 66.319 -6.916 -2.527 1.00 0.00 H new ATOM 0 HA ARG A 55 67.781 -9.101 -3.814 1.00 0.00 H new ATOM 0 HB2 ARG A 55 67.006 -8.644 -1.232 1.00 0.00 H new ATOM 0 HB3 ARG A 55 65.802 -9.788 -1.790 1.00 0.00 H new ATOM 0 HG2 ARG A 55 68.835 -10.270 -1.958 1.00 0.00 H new ATOM 0 HG3 ARG A 55 67.815 -10.868 -0.664 1.00 0.00 H new ATOM 0 HD2 ARG A 55 68.018 -12.729 -2.090 1.00 0.00 H new ATOM 0 HD3 ARG A 55 66.450 -12.073 -2.516 1.00 0.00 H new ATOM 0 HE ARG A 55 68.714 -11.103 -4.144 1.00 0.00 H new ATOM 0 HH11 ARG A 55 65.910 -13.289 -3.966 1.00 0.00 H new ATOM 0 HH12 ARG A 55 65.985 -13.687 -5.685 1.00 0.00 H new ATOM 0 HH21 ARG A 55 68.812 -11.673 -6.311 1.00 0.00 H new ATOM 0 HH22 ARG A 55 67.619 -12.777 -7.004 1.00 0.00 H new ATOM 972 N ASP A 56 65.799 -9.586 -5.366 1.00 0.00 N ATOM 973 CA ASP A 56 64.708 -9.889 -6.308 1.00 0.00 C ATOM 974 C ASP A 56 64.073 -8.591 -6.824 1.00 0.00 C ATOM 975 O ASP A 56 64.331 -8.171 -7.957 1.00 0.00 O ATOM 976 CB ASP A 56 63.647 -10.832 -5.708 1.00 0.00 C ATOM 977 CG ASP A 56 62.495 -11.089 -6.649 1.00 0.00 C ATOM 978 OD1 ASP A 56 62.649 -11.910 -7.577 1.00 0.00 O ATOM 979 OD2 ASP A 56 61.420 -10.471 -6.467 1.00 0.00 O ATOM 0 H ASP A 56 66.727 -9.760 -5.752 1.00 0.00 H new ATOM 0 HA ASP A 56 65.148 -10.424 -7.150 1.00 0.00 H new ATOM 0 HB2 ASP A 56 64.116 -11.781 -5.447 1.00 0.00 H new ATOM 0 HB3 ASP A 56 63.265 -10.400 -4.783 1.00 0.00 H new ATOM 984 N GLY A 57 63.289 -7.939 -5.988 1.00 0.00 N ATOM 985 CA GLY A 57 62.698 -6.688 -6.373 1.00 0.00 C ATOM 986 C GLY A 57 62.193 -5.899 -5.201 1.00 0.00 C ATOM 987 O GLY A 57 61.276 -5.090 -5.327 1.00 0.00 O ATOM 0 H GLY A 57 63.052 -8.257 -5.048 1.00 0.00 H new ATOM 0 HA2 GLY A 57 63.435 -6.095 -6.914 1.00 0.00 H new ATOM 0 HA3 GLY A 57 61.874 -6.877 -7.060 1.00 0.00 H new ATOM 991 N ASN A 58 62.789 -6.108 -4.067 1.00 0.00 N ATOM 992 CA ASN A 58 62.359 -5.424 -2.853 1.00 0.00 C ATOM 993 C ASN A 58 63.537 -4.634 -2.356 1.00 0.00 C ATOM 994 O ASN A 58 64.659 -5.107 -2.492 1.00 0.00 O ATOM 995 CB ASN A 58 61.987 -6.431 -1.786 1.00 0.00 C ATOM 996 CG ASN A 58 61.136 -7.574 -2.261 1.00 0.00 C ATOM 997 OD1 ASN A 58 59.917 -7.521 -2.225 1.00 0.00 O ATOM 998 ND2 ASN A 58 61.791 -8.611 -2.741 1.00 0.00 N ATOM 0 H ASN A 58 63.576 -6.744 -3.941 1.00 0.00 H new ATOM 0 HA ASN A 58 61.496 -4.793 -3.064 1.00 0.00 H new ATOM 0 HB2 ASN A 58 62.903 -6.835 -1.354 1.00 0.00 H new ATOM 0 HB3 ASN A 58 61.459 -5.912 -0.986 1.00 0.00 H new ATOM 0 HD21 ASN A 58 61.278 -9.415 -3.103 1.00 0.00 H new ATOM 0 HD22 ASN A 58 62.811 -8.610 -2.750 1.00 0.00 H new ATOM 1005 N PRO A 59 63.341 -3.422 -1.827 1.00 0.00 N ATOM 1006 CA PRO A 59 64.451 -2.580 -1.402 1.00 0.00 C ATOM 1007 C PRO A 59 65.128 -2.893 -0.021 1.00 0.00 C ATOM 1008 O PRO A 59 64.560 -2.840 1.209 1.00 0.00 O ATOM 1009 CB PRO A 59 63.915 -1.157 -1.484 1.00 0.00 C ATOM 1010 CG PRO A 59 62.469 -1.273 -1.910 1.00 0.00 C ATOM 1011 CD PRO A 59 62.067 -2.708 -1.701 1.00 0.00 C ATOM 0 HA PRO A 59 65.296 -2.774 -2.063 1.00 0.00 H new ATOM 0 HB2 PRO A 59 63.997 -0.654 -0.520 1.00 0.00 H new ATOM 0 HB3 PRO A 59 64.486 -0.567 -2.201 1.00 0.00 H new ATOM 0 HG2 PRO A 59 61.838 -0.606 -1.323 1.00 0.00 H new ATOM 0 HG3 PRO A 59 62.350 -0.987 -2.955 1.00 0.00 H new ATOM 0 HD2 PRO A 59 61.611 -2.862 -0.723 1.00 0.00 H new ATOM 0 HD3 PRO A 59 61.343 -3.038 -2.446 1.00 0.00 H new ATOM 1019 N TYR A 60 66.349 -3.152 -0.147 1.00 0.00 N ATOM 1020 CA TYR A 60 67.037 -3.440 0.951 1.00 0.00 C ATOM 1021 C TYR A 60 68.314 -2.721 0.908 1.00 0.00 C ATOM 1022 O TYR A 60 68.866 -2.412 -0.149 1.00 0.00 O ATOM 1023 CB TYR A 60 67.244 -4.926 1.151 1.00 0.00 C ATOM 1024 CG TYR A 60 66.095 -5.852 0.923 1.00 0.00 C ATOM 1025 CD1 TYR A 60 65.219 -6.070 1.894 1.00 0.00 C ATOM 1026 CD2 TYR A 60 65.938 -6.517 -0.250 1.00 0.00 C ATOM 1027 CE1 TYR A 60 64.160 -6.949 1.741 1.00 0.00 C ATOM 1028 CE2 TYR A 60 64.896 -7.407 -0.434 1.00 0.00 C ATOM 1029 CZ TYR A 60 64.014 -7.614 0.569 1.00 0.00 C ATOM 1030 OH TYR A 60 62.981 -8.521 0.399 1.00 0.00 O ATOM 0 H TYR A 60 66.872 -3.163 -1.023 1.00 0.00 H new ATOM 0 HA TYR A 60 66.455 -3.114 1.813 1.00 0.00 H new ATOM 0 HB2 TYR A 60 68.054 -5.238 0.492 1.00 0.00 H new ATOM 0 HB3 TYR A 60 67.590 -5.076 2.174 1.00 0.00 H new ATOM 0 HD1 TYR A 60 65.335 -5.547 2.832 1.00 0.00 H new ATOM 0 HD2 TYR A 60 66.639 -6.348 -1.054 1.00 0.00 H new ATOM 0 HE1 TYR A 60 63.458 -7.103 2.547 1.00 0.00 H new ATOM 0 HE2 TYR A 60 64.788 -7.932 -1.371 1.00 0.00 H new ATOM 0 HH TYR A 60 63.027 -8.904 -0.502 1.00 0.00 H new ATOM 1040 N ALA A 61 68.721 -2.405 2.017 1.00 0.00 N ATOM 1041 CA ALA A 61 69.913 -1.795 2.256 1.00 0.00 C ATOM 1042 C ALA A 61 70.941 -2.885 2.456 1.00 0.00 C ATOM 1043 O ALA A 61 70.605 -4.077 2.543 1.00 0.00 O ATOM 1044 CB ALA A 61 69.750 -1.053 3.516 1.00 0.00 C ATOM 0 H ALA A 61 68.185 -2.579 2.867 1.00 0.00 H new ATOM 0 HA ALA A 61 70.219 -1.132 1.446 1.00 0.00 H new ATOM 0 HB1 ALA A 61 70.681 -0.540 3.759 1.00 0.00 H new ATOM 0 HB2 ALA A 61 68.950 -0.320 3.406 1.00 0.00 H new ATOM 0 HB3 ALA A 61 69.498 -1.748 4.317 1.00 0.00 H new ATOM 1050 N VAL A 62 72.138 -2.511 2.523 1.00 0.00 N ATOM 1051 CA VAL A 62 73.184 -3.415 2.815 1.00 0.00 C ATOM 1052 C VAL A 62 73.504 -3.230 4.277 1.00 0.00 C ATOM 1053 O VAL A 62 73.928 -2.134 4.676 1.00 0.00 O ATOM 1054 CB VAL A 62 74.406 -3.102 1.914 1.00 0.00 C ATOM 1055 CG1 VAL A 62 75.662 -3.740 2.387 1.00 0.00 C ATOM 1056 CG2 VAL A 62 74.125 -3.447 0.472 1.00 0.00 C ATOM 0 H VAL A 62 72.442 -1.549 2.376 1.00 0.00 H new ATOM 0 HA VAL A 62 72.905 -4.450 2.620 1.00 0.00 H new ATOM 0 HB VAL A 62 74.568 -2.026 1.984 1.00 0.00 H new ATOM 0 HG11 VAL A 62 76.478 -3.481 1.712 1.00 0.00 H new ATOM 0 HG12 VAL A 62 75.895 -3.385 3.391 1.00 0.00 H new ATOM 0 HG13 VAL A 62 75.536 -4.823 2.405 1.00 0.00 H new ATOM 0 HG21 VAL A 62 75.001 -3.216 -0.135 1.00 0.00 H new ATOM 0 HG22 VAL A 62 73.897 -4.510 0.390 1.00 0.00 H new ATOM 0 HG23 VAL A 62 73.274 -2.865 0.118 1.00 0.00 H new ATOM 1066 N CYS A 63 73.195 -4.245 5.096 1.00 0.00 N ATOM 1067 CA CYS A 63 73.450 -4.146 6.514 1.00 0.00 C ATOM 1068 C CYS A 63 74.962 -3.975 6.834 1.00 0.00 C ATOM 1069 O CYS A 63 75.831 -4.190 5.976 1.00 0.00 O ATOM 1070 CB CYS A 63 72.876 -5.365 7.235 1.00 0.00 C ATOM 1071 SG CYS A 63 73.969 -6.825 7.312 1.00 0.00 S ATOM 0 H CYS A 63 72.775 -5.124 4.794 1.00 0.00 H new ATOM 0 HA CYS A 63 72.951 -3.247 6.876 1.00 0.00 H new ATOM 0 HB2 CYS A 63 72.617 -5.074 8.253 1.00 0.00 H new ATOM 0 HB3 CYS A 63 71.949 -5.654 6.740 1.00 0.00 H new ATOM 0 HG CYS A 63 75.078 -6.571 6.683 1.00 0.00 H new ATOM 1076 N ASP A 64 75.242 -3.629 8.086 1.00 0.00 N ATOM 1077 CA ASP A 64 76.615 -3.427 8.611 1.00 0.00 C ATOM 1078 C ASP A 64 77.497 -4.628 8.348 1.00 0.00 C ATOM 1079 O ASP A 64 78.661 -4.505 7.944 1.00 0.00 O ATOM 1080 CB ASP A 64 76.553 -3.201 10.118 1.00 0.00 C ATOM 1081 CG ASP A 64 77.931 -3.164 10.782 1.00 0.00 C ATOM 1082 OD1 ASP A 64 78.734 -2.244 10.491 1.00 0.00 O ATOM 1083 OD2 ASP A 64 78.240 -4.060 11.602 1.00 0.00 O ATOM 0 H ASP A 64 74.518 -3.475 8.788 1.00 0.00 H new ATOM 0 HA ASP A 64 77.039 -2.562 8.101 1.00 0.00 H new ATOM 0 HB2 ASP A 64 76.036 -2.262 10.317 1.00 0.00 H new ATOM 0 HB3 ASP A 64 75.959 -3.994 10.573 1.00 0.00 H new ATOM 1088 N LYS A 65 76.934 -5.773 8.572 1.00 0.00 N ATOM 1089 CA LYS A 65 77.627 -7.021 8.427 1.00 0.00 C ATOM 1090 C LYS A 65 77.962 -7.283 6.962 1.00 0.00 C ATOM 1091 O LYS A 65 79.112 -7.582 6.624 1.00 0.00 O ATOM 1092 CB LYS A 65 76.768 -8.145 8.992 1.00 0.00 C ATOM 1093 CG LYS A 65 76.388 -7.939 10.453 1.00 0.00 C ATOM 1094 CD LYS A 65 75.405 -8.992 10.928 1.00 0.00 C ATOM 1095 CE LYS A 65 76.026 -10.380 11.024 1.00 0.00 C ATOM 1096 NZ LYS A 65 77.083 -10.440 12.044 1.00 0.00 N ATOM 0 H LYS A 65 75.962 -5.872 8.866 1.00 0.00 H new ATOM 0 HA LYS A 65 78.565 -6.976 8.981 1.00 0.00 H new ATOM 0 HB2 LYS A 65 75.859 -8.232 8.397 1.00 0.00 H new ATOM 0 HB3 LYS A 65 77.306 -9.088 8.893 1.00 0.00 H new ATOM 0 HG2 LYS A 65 77.285 -7.973 11.071 1.00 0.00 H new ATOM 0 HG3 LYS A 65 75.951 -6.949 10.580 1.00 0.00 H new ATOM 0 HD2 LYS A 65 75.016 -8.705 11.905 1.00 0.00 H new ATOM 0 HD3 LYS A 65 74.557 -9.025 10.244 1.00 0.00 H new ATOM 0 HE2 LYS A 65 75.251 -11.109 11.262 1.00 0.00 H new ATOM 0 HE3 LYS A 65 76.440 -10.660 10.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 77.314 -11.434 12.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 77.932 -9.952 11.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 76.752 -9.977 12.915 1.00 0.00 H new