USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=14 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= 0.76 K(o=0.73,f=-0.029) USER MOD Set 1.2: A 60 TYR OH : rot 180:sc= -0.0294 USER MOD Set 2.1: A 30 CYS SG : rot -165:sc= 2.2 USER MOD Set 2.2: A 33 CYS SG : rot 134:sc= 0.913 USER MOD Set 2.3: A 63 CYS SG : rot 2:sc= -1.31! USER MOD Set 3.1: A 24 HIS : no HE2:sc= -2.43! C(o=-2.1!,f=-7.7!) USER MOD Set 3.2: A 43 TYR OH : rot -14:sc= 0.379 USER MOD Set 4.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.2: A 14 GLN : amide:sc= -2.3 K(o=-2.3,f=-4.1!) USER MOD Single : A 16 CYS SG : rot 55:sc= 0.581 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc=-0.00812 K(o=-0.0081,f=-0.89) USER MOD Single : A 21 THR OG1 : rot 145:sc= -0.389! 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+ -162:sc= -0.121 (180deg=-0.453) USER MOD Single : A 35 GLN : amide:sc= -0.0662 K(o=-0.066,f=-1) USER MOD Single : A 36 GLN : amide:sc= -0.269 X(o=-0.27,f=0) USER MOD Single : A 51 CYS SG : rot 24:sc= 0.0111 USER MOD Single : A 54 TYR OH : rot 6:sc= 1.01 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 156 N PRO A 9 63.219 3.064 -6.636 1.00 0.00 N ATOM 157 CA PRO A 9 64.571 3.589 -6.927 1.00 0.00 C ATOM 158 C PRO A 9 65.717 2.841 -6.270 1.00 0.00 C ATOM 159 O PRO A 9 65.613 2.343 -5.168 1.00 0.00 O ATOM 160 CB PRO A 9 64.547 4.948 -6.285 1.00 0.00 C ATOM 161 CG PRO A 9 63.588 4.827 -5.176 1.00 0.00 C ATOM 162 CD PRO A 9 62.624 3.735 -5.492 1.00 0.00 C ATOM 0 HA PRO A 9 64.749 3.532 -8.001 1.00 0.00 H new ATOM 0 HB2 PRO A 9 65.535 5.231 -5.923 1.00 0.00 H new ATOM 0 HB3 PRO A 9 64.236 5.715 -6.995 1.00 0.00 H new ATOM 0 HG2 PRO A 9 64.112 4.610 -4.245 1.00 0.00 H new ATOM 0 HG3 PRO A 9 63.058 5.768 -5.031 1.00 0.00 H new ATOM 0 HD2 PRO A 9 62.501 3.055 -4.649 1.00 0.00 H new ATOM 0 HD3 PRO A 9 61.636 4.130 -5.730 1.00 0.00 H new ATOM 170 N ARG A 10 66.860 2.895 -6.892 1.00 0.00 N ATOM 171 CA ARG A 10 68.017 2.306 -6.316 1.00 0.00 C ATOM 172 C ARG A 10 68.752 3.355 -5.512 1.00 0.00 C ATOM 173 O ARG A 10 69.871 3.142 -5.060 1.00 0.00 O ATOM 174 CB ARG A 10 68.911 1.695 -7.375 1.00 0.00 C ATOM 175 CG ARG A 10 68.253 0.561 -8.135 1.00 0.00 C ATOM 176 CD ARG A 10 69.099 -0.699 -8.122 1.00 0.00 C ATOM 177 NE ARG A 10 70.443 -0.523 -8.702 1.00 0.00 N ATOM 178 CZ ARG A 10 71.510 -1.283 -8.383 1.00 0.00 C ATOM 179 NH1 ARG A 10 71.482 -2.049 -7.294 1.00 0.00 N ATOM 180 NH2 ARG A 10 72.622 -1.210 -9.098 1.00 0.00 N ATOM 0 H ARG A 10 67.008 3.342 -7.797 1.00 0.00 H new ATOM 0 HA ARG A 10 67.715 1.493 -5.655 1.00 0.00 H new ATOM 0 HB2 ARG A 10 69.209 2.471 -8.080 1.00 0.00 H new ATOM 0 HB3 ARG A 10 69.822 1.326 -6.903 1.00 0.00 H new ATOM 0 HG2 ARG A 10 67.278 0.348 -7.696 1.00 0.00 H new ATOM 0 HG3 ARG A 10 68.078 0.869 -9.166 1.00 0.00 H new ATOM 0 HD2 ARG A 10 69.201 -1.046 -7.094 1.00 0.00 H new ATOM 0 HD3 ARG A 10 68.576 -1.481 -8.672 1.00 0.00 H new ATOM 0 HE ARG A 10 70.574 0.221 -9.388 1.00 0.00 H new ATOM 0 HH11 ARG A 10 70.653 -2.061 -6.700 1.00 0.00 H new ATOM 0 HH12 ARG A 10 72.290 -2.624 -7.054 1.00 0.00 H new ATOM 0 HH21 ARG A 10 72.675 -0.576 -9.895 1.00 0.00 H new ATOM 0 HH22 ARG A 10 73.426 -1.788 -8.851 1.00 0.00 H new ATOM 194 N LYS A 11 68.101 4.496 -5.327 1.00 0.00 N ATOM 195 CA LYS A 11 68.636 5.538 -4.533 1.00 0.00 C ATOM 196 C LYS A 11 67.895 5.498 -3.226 1.00 0.00 C ATOM 197 O LYS A 11 66.660 5.564 -3.214 1.00 0.00 O ATOM 198 CB LYS A 11 68.405 6.935 -5.124 1.00 0.00 C ATOM 199 CG LYS A 11 68.674 7.151 -6.632 1.00 0.00 C ATOM 200 CD LYS A 11 67.640 6.520 -7.553 1.00 0.00 C ATOM 201 CE LYS A 11 67.971 6.816 -9.007 1.00 0.00 C ATOM 202 NZ LYS A 11 66.950 6.294 -9.924 1.00 0.00 N ATOM 0 H LYS A 11 67.188 4.703 -5.733 1.00 0.00 H new ATOM 0 HA LYS A 11 69.712 5.383 -4.452 1.00 0.00 H new ATOM 0 HB2 LYS A 11 67.369 7.210 -4.929 1.00 0.00 H new ATOM 0 HB3 LYS A 11 69.030 7.636 -4.572 1.00 0.00 H new ATOM 0 HG2 LYS A 11 68.715 8.222 -6.831 1.00 0.00 H new ATOM 0 HG3 LYS A 11 69.655 6.744 -6.875 1.00 0.00 H new ATOM 0 HD2 LYS A 11 67.611 5.442 -7.393 1.00 0.00 H new ATOM 0 HD3 LYS A 11 66.649 6.905 -7.314 1.00 0.00 H new ATOM 0 HE2 LYS A 11 68.065 7.893 -9.145 1.00 0.00 H new ATOM 0 HE3 LYS A 11 68.938 6.378 -9.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 67.216 6.518 -10.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 66.878 5.263 -9.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 66.032 6.731 -9.706 1.00 0.00 H new ATOM 216 N LEU A 12 68.616 5.422 -2.160 1.00 0.00 N ATOM 217 CA LEU A 12 68.055 5.379 -0.826 1.00 0.00 C ATOM 218 C LEU A 12 67.144 6.584 -0.472 1.00 0.00 C ATOM 219 O LEU A 12 66.000 6.374 -0.052 1.00 0.00 O ATOM 220 CB LEU A 12 69.159 5.209 0.207 1.00 0.00 C ATOM 221 CG LEU A 12 68.756 5.453 1.653 1.00 0.00 C ATOM 222 CD1 LEU A 12 67.687 4.504 2.095 1.00 0.00 C ATOM 223 CD2 LEU A 12 69.915 5.275 2.526 1.00 0.00 C ATOM 0 H LEU A 12 69.635 5.387 -2.177 1.00 0.00 H new ATOM 0 HA LEU A 12 67.397 4.510 -0.808 1.00 0.00 H new ATOM 0 HB2 LEU A 12 69.554 4.196 0.126 1.00 0.00 H new ATOM 0 HB3 LEU A 12 69.973 5.890 -0.043 1.00 0.00 H new ATOM 0 HG LEU A 12 68.374 6.472 1.718 1.00 0.00 H new ATOM 0 HD11 LEU A 12 67.425 4.709 3.133 1.00 0.00 H new ATOM 0 HD12 LEU A 12 66.805 4.631 1.467 1.00 0.00 H new ATOM 0 HD13 LEU A 12 68.051 3.480 2.008 1.00 0.00 H new ATOM 0 HD21 LEU A 12 69.621 5.451 3.561 1.00 0.00 H new ATOM 0 HD22 LEU A 12 70.294 4.258 2.424 1.00 0.00 H new ATOM 0 HD23 LEU A 12 70.695 5.983 2.245 1.00 0.00 H new ATOM 235 N PRO A 13 67.592 7.855 -0.646 1.00 0.00 N ATOM 236 CA PRO A 13 66.787 9.005 -0.229 1.00 0.00 C ATOM 237 C PRO A 13 65.522 9.118 -1.077 1.00 0.00 C ATOM 238 O PRO A 13 64.448 9.482 -0.593 1.00 0.00 O ATOM 239 CB PRO A 13 67.740 10.192 -0.433 1.00 0.00 C ATOM 240 CG PRO A 13 68.661 9.755 -1.518 1.00 0.00 C ATOM 241 CD PRO A 13 68.866 8.287 -1.294 1.00 0.00 C ATOM 0 HA PRO A 13 66.426 8.940 0.798 1.00 0.00 H new ATOM 0 HB2 PRO A 13 67.195 11.093 -0.715 1.00 0.00 H new ATOM 0 HB3 PRO A 13 68.287 10.423 0.481 1.00 0.00 H new ATOM 0 HG2 PRO A 13 68.230 9.947 -2.501 1.00 0.00 H new ATOM 0 HG3 PRO A 13 69.606 10.296 -1.473 1.00 0.00 H new ATOM 0 HD2 PRO A 13 69.040 7.758 -2.231 1.00 0.00 H new ATOM 0 HD3 PRO A 13 69.728 8.094 -0.655 1.00 0.00 H new ATOM 249 N GLN A 14 65.658 8.744 -2.321 1.00 0.00 N ATOM 250 CA GLN A 14 64.587 8.781 -3.273 1.00 0.00 C ATOM 251 C GLN A 14 63.554 7.704 -2.901 1.00 0.00 C ATOM 252 O GLN A 14 62.351 7.912 -3.004 1.00 0.00 O ATOM 253 CB GLN A 14 65.157 8.519 -4.657 1.00 0.00 C ATOM 254 CG GLN A 14 64.361 9.126 -5.772 1.00 0.00 C ATOM 255 CD GLN A 14 64.872 8.731 -7.138 1.00 0.00 C ATOM 256 OE1 GLN A 14 64.400 7.774 -7.723 1.00 0.00 O ATOM 257 NE2 GLN A 14 65.910 9.366 -7.601 1.00 0.00 N ATOM 0 H GLN A 14 66.537 8.398 -2.706 1.00 0.00 H new ATOM 0 HA GLN A 14 64.098 9.755 -3.268 1.00 0.00 H new ATOM 0 HB2 GLN A 14 66.175 8.907 -4.698 1.00 0.00 H new ATOM 0 HB3 GLN A 14 65.220 7.442 -4.814 1.00 0.00 H new ATOM 0 HG2 GLN A 14 63.319 8.821 -5.677 1.00 0.00 H new ATOM 0 HG3 GLN A 14 64.385 10.212 -5.680 1.00 0.00 H new ATOM 0 HE21 GLN A 14 66.287 10.166 -7.092 1.00 0.00 H new ATOM 0 HE22 GLN A 14 66.346 9.064 -8.472 1.00 0.00 H new ATOM 266 N LEU A 15 64.051 6.551 -2.464 1.00 0.00 N ATOM 267 CA LEU A 15 63.227 5.464 -2.003 1.00 0.00 C ATOM 268 C LEU A 15 62.434 5.847 -0.789 1.00 0.00 C ATOM 269 O LEU A 15 61.282 5.497 -0.667 1.00 0.00 O ATOM 270 CB LEU A 15 64.095 4.305 -1.650 1.00 0.00 C ATOM 271 CG LEU A 15 63.396 3.108 -1.085 1.00 0.00 C ATOM 272 CD1 LEU A 15 62.422 2.510 -2.089 1.00 0.00 C ATOM 273 CD2 LEU A 15 64.415 2.122 -0.692 1.00 0.00 C ATOM 0 H LEU A 15 65.051 6.353 -2.424 1.00 0.00 H new ATOM 0 HA LEU A 15 62.535 5.207 -2.805 1.00 0.00 H new ATOM 0 HB2 LEU A 15 64.636 3.996 -2.545 1.00 0.00 H new ATOM 0 HB3 LEU A 15 64.839 4.641 -0.928 1.00 0.00 H new ATOM 0 HG LEU A 15 62.810 3.405 -0.215 1.00 0.00 H new ATOM 0 HD11 LEU A 15 61.931 1.643 -1.648 1.00 0.00 H new ATOM 0 HD12 LEU A 15 61.672 3.254 -2.356 1.00 0.00 H new ATOM 0 HD13 LEU A 15 62.964 2.204 -2.984 1.00 0.00 H new ATOM 0 HD21 LEU A 15 63.927 1.240 -0.277 1.00 0.00 H new ATOM 0 HD22 LEU A 15 65.000 1.835 -1.566 1.00 0.00 H new ATOM 0 HD23 LEU A 15 65.074 2.559 0.058 1.00 0.00 H new ATOM 285 N CYS A 16 63.061 6.545 0.110 1.00 0.00 N ATOM 286 CA CYS A 16 62.399 7.010 1.319 1.00 0.00 C ATOM 287 C CYS A 16 61.161 7.836 0.943 1.00 0.00 C ATOM 288 O CYS A 16 60.114 7.719 1.563 1.00 0.00 O ATOM 289 CB CYS A 16 63.376 7.843 2.137 1.00 0.00 C ATOM 290 SG CYS A 16 64.864 6.964 2.650 1.00 0.00 S ATOM 0 H CYS A 16 64.042 6.814 0.038 1.00 0.00 H new ATOM 0 HA CYS A 16 62.076 6.159 1.918 1.00 0.00 H new ATOM 0 HB2 CYS A 16 63.668 8.715 1.552 1.00 0.00 H new ATOM 0 HB3 CYS A 16 62.863 8.212 3.025 1.00 0.00 H new ATOM 0 HG CYS A 16 65.447 6.452 1.607 1.00 0.00 H new ATOM 296 N THR A 17 61.300 8.602 -0.110 1.00 0.00 N ATOM 297 CA THR A 17 60.246 9.396 -0.676 1.00 0.00 C ATOM 298 C THR A 17 59.078 8.511 -1.189 1.00 0.00 C ATOM 299 O THR A 17 57.903 8.848 -1.013 1.00 0.00 O ATOM 300 CB THR A 17 60.869 10.252 -1.774 1.00 0.00 C ATOM 301 OG1 THR A 17 61.661 11.292 -1.175 1.00 0.00 O ATOM 302 CG2 THR A 17 59.868 10.791 -2.768 1.00 0.00 C ATOM 0 H THR A 17 62.183 8.691 -0.612 1.00 0.00 H new ATOM 0 HA THR A 17 59.797 10.042 0.079 1.00 0.00 H new ATOM 0 HB THR A 17 61.516 9.607 -2.368 1.00 0.00 H new ATOM 0 HG1 THR A 17 62.064 11.843 -1.878 1.00 0.00 H new ATOM 0 HG21 THR A 17 60.386 11.389 -3.518 1.00 0.00 H new ATOM 0 HG22 THR A 17 59.357 9.961 -3.256 1.00 0.00 H new ATOM 0 HG23 THR A 17 59.138 11.412 -2.249 1.00 0.00 H new ATOM 310 N GLU A 18 59.427 7.371 -1.745 1.00 0.00 N ATOM 311 CA GLU A 18 58.489 6.364 -2.215 1.00 0.00 C ATOM 312 C GLU A 18 57.686 5.805 -1.055 1.00 0.00 C ATOM 313 O GLU A 18 56.464 5.715 -1.107 1.00 0.00 O ATOM 314 CB GLU A 18 59.289 5.294 -2.854 1.00 0.00 C ATOM 315 CG GLU A 18 59.932 5.772 -4.120 1.00 0.00 C ATOM 316 CD GLU A 18 59.177 5.439 -5.377 1.00 0.00 C ATOM 317 OE1 GLU A 18 58.274 6.202 -5.788 1.00 0.00 O ATOM 318 OE2 GLU A 18 59.501 4.427 -6.013 1.00 0.00 O ATOM 0 H GLU A 18 60.402 7.107 -1.889 1.00 0.00 H new ATOM 0 HA GLU A 18 57.781 6.794 -2.923 1.00 0.00 H new ATOM 0 HB2 GLU A 18 60.057 4.950 -2.162 1.00 0.00 H new ATOM 0 HB3 GLU A 18 58.649 4.439 -3.070 1.00 0.00 H new ATOM 0 HG2 GLU A 18 60.054 6.854 -4.063 1.00 0.00 H new ATOM 0 HG3 GLU A 18 60.931 5.341 -4.188 1.00 0.00 H new ATOM 325 N LEU A 19 58.394 5.438 0.003 1.00 0.00 N ATOM 326 CA LEU A 19 57.795 5.031 1.261 1.00 0.00 C ATOM 327 C LEU A 19 57.143 6.191 2.006 1.00 0.00 C ATOM 328 O LEU A 19 56.632 5.994 3.114 1.00 0.00 O ATOM 329 CB LEU A 19 58.835 4.392 2.163 1.00 0.00 C ATOM 330 CG LEU A 19 59.323 2.992 1.816 1.00 0.00 C ATOM 331 CD1 LEU A 19 60.499 3.027 0.888 1.00 0.00 C ATOM 332 CD2 LEU A 19 59.652 2.260 3.062 1.00 0.00 C ATOM 0 H LEU A 19 59.414 5.415 0.010 1.00 0.00 H new ATOM 0 HA LEU A 19 57.016 4.311 1.010 1.00 0.00 H new ATOM 0 HB2 LEU A 19 59.703 5.051 2.189 1.00 0.00 H new ATOM 0 HB3 LEU A 19 58.427 4.362 3.173 1.00 0.00 H new ATOM 0 HG LEU A 19 58.523 2.469 1.292 1.00 0.00 H new ATOM 0 HD11 LEU A 19 60.817 2.009 0.665 1.00 0.00 H new ATOM 0 HD12 LEU A 19 60.218 3.530 -0.037 1.00 0.00 H new ATOM 0 HD13 LEU A 19 61.319 3.568 1.360 1.00 0.00 H new ATOM 0 HD21 LEU A 19 60.001 1.258 2.814 1.00 0.00 H new ATOM 0 HD22 LEU A 19 60.434 2.794 3.602 1.00 0.00 H new ATOM 0 HD23 LEU A 19 58.763 2.189 3.688 1.00 0.00 H new ATOM 344 N GLN A 20 57.185 7.391 1.407 1.00 0.00 N ATOM 345 CA GLN A 20 56.560 8.593 1.950 1.00 0.00 C ATOM 346 C GLN A 20 57.126 8.939 3.318 1.00 0.00 C ATOM 347 O GLN A 20 56.436 9.504 4.165 1.00 0.00 O ATOM 348 CB GLN A 20 55.057 8.393 2.037 1.00 0.00 C ATOM 349 CG GLN A 20 54.367 8.225 0.700 1.00 0.00 C ATOM 350 CD GLN A 20 52.864 8.163 0.839 1.00 0.00 C ATOM 351 OE1 GLN A 20 52.281 8.776 1.738 1.00 0.00 O ATOM 352 NE2 GLN A 20 52.230 7.419 -0.009 1.00 0.00 N ATOM 0 H GLN A 20 57.662 7.549 0.520 1.00 0.00 H new ATOM 0 HA GLN A 20 56.776 9.426 1.281 1.00 0.00 H new ATOM 0 HB2 GLN A 20 54.855 7.514 2.649 1.00 0.00 H new ATOM 0 HB3 GLN A 20 54.619 9.247 2.553 1.00 0.00 H new ATOM 0 HG2 GLN A 20 54.636 9.055 0.047 1.00 0.00 H new ATOM 0 HG3 GLN A 20 54.724 7.314 0.220 1.00 0.00 H new ATOM 0 HE21 GLN A 20 52.744 6.927 -0.740 1.00 0.00 H new ATOM 0 HE22 GLN A 20 51.216 7.325 0.053 1.00 0.00 H new ATOM 361 N THR A 21 58.375 8.654 3.506 1.00 0.00 N ATOM 362 CA THR A 21 59.009 8.878 4.763 1.00 0.00 C ATOM 363 C THR A 21 60.459 9.349 4.517 1.00 0.00 C ATOM 364 O THR A 21 60.799 9.762 3.404 1.00 0.00 O ATOM 365 CB THR A 21 58.958 7.570 5.617 1.00 0.00 C ATOM 366 OG1 THR A 21 59.380 7.840 6.942 1.00 0.00 O ATOM 367 CG2 THR A 21 59.846 6.474 5.031 1.00 0.00 C ATOM 0 H THR A 21 58.984 8.259 2.790 1.00 0.00 H new ATOM 0 HA THR A 21 58.488 9.656 5.321 1.00 0.00 H new ATOM 0 HB THR A 21 57.926 7.219 5.611 1.00 0.00 H new ATOM 0 HG1 THR A 21 58.865 7.290 7.568 1.00 0.00 H new ATOM 0 HG21 THR A 21 59.782 5.582 5.654 1.00 0.00 H new ATOM 0 HG22 THR A 21 59.512 6.236 4.021 1.00 0.00 H new ATOM 0 HG23 THR A 21 60.879 6.821 4.999 1.00 0.00 H new ATOM 375 N THR A 22 61.292 9.337 5.529 1.00 0.00 N ATOM 376 CA THR A 22 62.669 9.701 5.348 1.00 0.00 C ATOM 377 C THR A 22 63.554 8.559 5.877 1.00 0.00 C ATOM 378 O THR A 22 63.039 7.602 6.468 1.00 0.00 O ATOM 379 CB THR A 22 63.003 11.001 6.097 1.00 0.00 C ATOM 380 OG1 THR A 22 61.815 11.808 6.182 1.00 0.00 O ATOM 381 CG2 THR A 22 64.029 11.792 5.299 1.00 0.00 C ATOM 0 H THR A 22 61.038 9.079 6.483 1.00 0.00 H new ATOM 0 HA THR A 22 62.854 9.867 4.287 1.00 0.00 H new ATOM 0 HB THR A 22 63.386 10.757 7.088 1.00 0.00 H new ATOM 0 HG1 THR A 22 62.018 12.639 6.660 1.00 0.00 H new ATOM 0 HG21 THR A 22 64.268 12.715 5.827 1.00 0.00 H new ATOM 0 HG22 THR A 22 64.934 11.197 5.180 1.00 0.00 H new ATOM 0 HG23 THR A 22 63.620 12.032 4.317 1.00 0.00 H new ATOM 389 N ILE A 23 64.874 8.683 5.693 1.00 0.00 N ATOM 390 CA ILE A 23 65.882 7.697 6.114 1.00 0.00 C ATOM 391 C ILE A 23 65.756 7.352 7.597 1.00 0.00 C ATOM 392 O ILE A 23 66.057 6.254 8.060 1.00 0.00 O ATOM 393 CB ILE A 23 67.282 8.288 5.942 1.00 0.00 C ATOM 394 CG1 ILE A 23 67.419 8.875 4.560 1.00 0.00 C ATOM 395 CG2 ILE A 23 68.336 7.211 6.170 1.00 0.00 C ATOM 396 CD1 ILE A 23 68.820 9.203 4.152 1.00 0.00 C ATOM 0 H ILE A 23 65.284 9.496 5.233 1.00 0.00 H new ATOM 0 HA ILE A 23 65.724 6.809 5.502 1.00 0.00 H new ATOM 0 HB ILE A 23 67.431 9.079 6.677 1.00 0.00 H new ATOM 0 HG12 ILE A 23 67.001 8.172 3.839 1.00 0.00 H new ATOM 0 HG13 ILE A 23 66.818 9.783 4.505 1.00 0.00 H new ATOM 0 HG21 ILE A 23 69.329 7.642 6.045 1.00 0.00 H new ATOM 0 HG22 ILE A 23 68.237 6.813 7.180 1.00 0.00 H new ATOM 0 HG23 ILE A 23 68.196 6.406 5.448 1.00 0.00 H new ATOM 0 HD11 ILE A 23 68.818 9.619 3.145 1.00 0.00 H new ATOM 0 HD12 ILE A 23 69.239 9.932 4.845 1.00 0.00 H new ATOM 0 HD13 ILE A 23 69.425 8.297 4.169 1.00 0.00 H new ATOM 408 N HIS A 24 65.256 8.306 8.283 1.00 0.00 N ATOM 409 CA HIS A 24 65.198 8.386 9.705 1.00 0.00 C ATOM 410 C HIS A 24 64.093 7.480 10.239 1.00 0.00 C ATOM 411 O HIS A 24 64.017 7.206 11.436 1.00 0.00 O ATOM 412 CB HIS A 24 64.876 9.864 10.063 1.00 0.00 C ATOM 413 CG HIS A 24 65.568 10.883 9.183 1.00 0.00 C ATOM 414 ND1 HIS A 24 66.698 10.602 8.474 1.00 0.00 N ATOM 415 CD2 HIS A 24 65.161 12.076 8.767 1.00 0.00 C ATOM 416 CE1 HIS A 24 66.939 11.575 7.631 1.00 0.00 C ATOM 417 NE2 HIS A 24 66.034 12.530 7.764 1.00 0.00 N ATOM 0 H HIS A 24 64.840 9.123 7.835 1.00 0.00 H new ATOM 0 HA HIS A 24 66.142 8.067 10.147 1.00 0.00 H new ATOM 0 HB2 HIS A 24 63.799 10.015 9.996 1.00 0.00 H new ATOM 0 HB3 HIS A 24 65.159 10.044 11.100 1.00 0.00 H new ATOM 0 HD1 HIS A 24 67.268 9.763 8.583 1.00 0.00 H new ATOM 0 HD2 HIS A 24 64.299 12.611 9.139 1.00 0.00 H new ATOM 0 HE1 HIS A 24 67.759 11.595 6.928 1.00 0.00 H new ATOM 425 N ASP A 25 63.252 7.025 9.339 1.00 0.00 N ATOM 426 CA ASP A 25 62.077 6.244 9.695 1.00 0.00 C ATOM 427 C ASP A 25 61.951 4.974 8.845 1.00 0.00 C ATOM 428 O ASP A 25 61.460 3.941 9.326 1.00 0.00 O ATOM 429 CB ASP A 25 60.857 7.112 9.471 1.00 0.00 C ATOM 430 CG ASP A 25 59.556 6.434 9.840 1.00 0.00 C ATOM 431 OD1 ASP A 25 59.296 6.220 11.036 1.00 0.00 O ATOM 432 OD2 ASP A 25 58.744 6.150 8.931 1.00 0.00 O ATOM 0 H ASP A 25 63.358 7.183 8.337 1.00 0.00 H new ATOM 0 HA ASP A 25 62.166 5.934 10.736 1.00 0.00 H new ATOM 0 HB2 ASP A 25 60.959 8.026 10.056 1.00 0.00 H new ATOM 0 HB3 ASP A 25 60.819 7.407 8.422 1.00 0.00 H new ATOM 437 N ILE A 26 62.391 5.080 7.588 1.00 0.00 N ATOM 438 CA ILE A 26 62.313 4.009 6.581 1.00 0.00 C ATOM 439 C ILE A 26 62.787 2.645 7.064 1.00 0.00 C ATOM 440 O ILE A 26 63.867 2.500 7.667 1.00 0.00 O ATOM 441 CB ILE A 26 63.093 4.392 5.281 1.00 0.00 C ATOM 442 CG1 ILE A 26 63.050 3.261 4.259 1.00 0.00 C ATOM 443 CG2 ILE A 26 64.540 4.701 5.607 1.00 0.00 C ATOM 444 CD1 ILE A 26 63.609 3.623 2.910 1.00 0.00 C ATOM 0 H ILE A 26 62.822 5.932 7.230 1.00 0.00 H new ATOM 0 HA ILE A 26 61.248 3.914 6.371 1.00 0.00 H new ATOM 0 HB ILE A 26 62.611 5.273 4.857 1.00 0.00 H new ATOM 0 HG12 ILE A 26 63.606 2.410 4.653 1.00 0.00 H new ATOM 0 HG13 ILE A 26 62.016 2.937 4.136 1.00 0.00 H new ATOM 0 HG21 ILE A 26 65.070 4.966 4.692 1.00 0.00 H new ATOM 0 HG22 ILE A 26 64.585 5.535 6.307 1.00 0.00 H new ATOM 0 HG23 ILE A 26 65.007 3.825 6.056 1.00 0.00 H new ATOM 0 HD11 ILE A 26 63.540 2.762 2.245 1.00 0.00 H new ATOM 0 HD12 ILE A 26 63.040 4.453 2.491 1.00 0.00 H new ATOM 0 HD13 ILE A 26 64.653 3.917 3.016 1.00 0.00 H new ATOM 456 N ILE A 27 61.965 1.662 6.828 1.00 0.00 N ATOM 457 CA ILE A 27 62.334 0.333 7.057 1.00 0.00 C ATOM 458 C ILE A 27 62.869 -0.255 5.817 1.00 0.00 C ATOM 459 O ILE A 27 62.160 -0.487 4.845 1.00 0.00 O ATOM 460 CB ILE A 27 61.222 -0.516 7.693 1.00 0.00 C ATOM 461 CG1 ILE A 27 60.941 -0.031 9.113 1.00 0.00 C ATOM 462 CG2 ILE A 27 61.578 -1.998 7.688 1.00 0.00 C ATOM 463 CD1 ILE A 27 62.083 -0.251 10.097 1.00 0.00 C ATOM 0 H ILE A 27 61.018 1.783 6.469 1.00 0.00 H new ATOM 0 HA ILE A 27 63.125 0.334 7.807 1.00 0.00 H new ATOM 0 HB ILE A 27 60.319 -0.397 7.094 1.00 0.00 H new ATOM 0 HG12 ILE A 27 60.708 1.033 9.080 1.00 0.00 H new ATOM 0 HG13 ILE A 27 60.053 -0.540 9.488 1.00 0.00 H new ATOM 0 HG21 ILE A 27 60.769 -2.568 8.145 1.00 0.00 H new ATOM 0 HG22 ILE A 27 61.723 -2.334 6.661 1.00 0.00 H new ATOM 0 HG23 ILE A 27 62.496 -2.153 8.254 1.00 0.00 H new ATOM 0 HD11 ILE A 27 61.794 0.124 11.079 1.00 0.00 H new ATOM 0 HD12 ILE A 27 62.304 -1.316 10.166 1.00 0.00 H new ATOM 0 HD13 ILE A 27 62.969 0.282 9.751 1.00 0.00 H new ATOM 475 N LEU A 28 64.135 -0.424 5.859 1.00 0.00 N ATOM 476 CA LEU A 28 64.860 -0.986 4.824 1.00 0.00 C ATOM 477 C LEU A 28 65.525 -2.141 5.360 1.00 0.00 C ATOM 478 O LEU A 28 66.108 -2.045 6.469 1.00 0.00 O ATOM 479 CB LEU A 28 65.881 -0.009 4.372 1.00 0.00 C ATOM 480 CG LEU A 28 65.909 0.145 2.902 1.00 0.00 C ATOM 481 CD1 LEU A 28 64.491 0.397 2.449 1.00 0.00 C ATOM 482 CD2 LEU A 28 66.793 1.286 2.539 1.00 0.00 C ATOM 0 H LEU A 28 64.706 -0.157 6.660 1.00 0.00 H new ATOM 0 HA LEU A 28 64.217 -1.254 3.986 1.00 0.00 H new ATOM 0 HB2 LEU A 28 65.681 0.959 4.831 1.00 0.00 H new ATOM 0 HB3 LEU A 28 66.864 -0.329 4.719 1.00 0.00 H new ATOM 0 HG LEU A 28 66.301 -0.749 2.417 1.00 0.00 H new ATOM 0 HD11 LEU A 28 64.471 0.516 1.366 1.00 0.00 H new ATOM 0 HD12 LEU A 28 63.863 -0.447 2.733 1.00 0.00 H new ATOM 0 HD13 LEU A 28 64.114 1.304 2.921 1.00 0.00 H new ATOM 0 HD21 LEU A 28 66.814 1.400 1.455 1.00 0.00 H new ATOM 0 HD22 LEU A 28 66.411 2.201 2.993 1.00 0.00 H new ATOM 0 HD23 LEU A 28 67.802 1.094 2.903 1.00 0.00 H new ATOM 494 N GLU A 29 65.478 -3.253 4.702 1.00 0.00 N ATOM 495 CA GLU A 29 66.198 -4.328 5.362 1.00 0.00 C ATOM 496 C GLU A 29 67.365 -4.810 4.625 1.00 0.00 C ATOM 497 O GLU A 29 67.753 -4.173 3.723 1.00 0.00 O ATOM 498 CB GLU A 29 65.353 -5.389 5.948 1.00 0.00 C ATOM 499 CG GLU A 29 64.325 -5.963 5.121 1.00 0.00 C ATOM 500 CD GLU A 29 63.381 -6.845 5.906 1.00 0.00 C ATOM 501 OE1 GLU A 29 63.741 -7.977 6.237 1.00 0.00 O ATOM 502 OE2 GLU A 29 62.252 -6.404 6.236 1.00 0.00 O ATOM 0 H GLU A 29 65.014 -3.448 3.815 1.00 0.00 H new ATOM 0 HA GLU A 29 66.621 -3.845 6.243 1.00 0.00 H new ATOM 0 HB2 GLU A 29 66.008 -6.196 6.276 1.00 0.00 H new ATOM 0 HB3 GLU A 29 64.877 -4.983 6.840 1.00 0.00 H new ATOM 0 HG2 GLU A 29 63.759 -5.164 4.643 1.00 0.00 H new ATOM 0 HG3 GLU A 29 64.787 -6.547 4.325 1.00 0.00 H new ATOM 509 N CYS A 30 68.061 -5.803 5.108 1.00 0.00 N ATOM 510 CA CYS A 30 69.054 -6.363 4.325 1.00 0.00 C ATOM 511 C CYS A 30 68.422 -7.200 3.266 1.00 0.00 C ATOM 512 O CYS A 30 67.557 -8.035 3.526 1.00 0.00 O ATOM 513 CB CYS A 30 70.032 -7.211 5.100 1.00 0.00 C ATOM 514 SG CYS A 30 71.478 -7.625 4.080 1.00 0.00 S ATOM 0 H CYS A 30 67.939 -6.216 6.033 1.00 0.00 H new ATOM 0 HA CYS A 30 69.622 -5.536 3.900 1.00 0.00 H new ATOM 0 HB2 CYS A 30 70.353 -6.678 5.995 1.00 0.00 H new ATOM 0 HB3 CYS A 30 69.542 -8.126 5.433 1.00 0.00 H new ATOM 0 HG CYS A 30 72.137 -8.598 4.636 1.00 0.00 H new ATOM 519 N VAL A 31 68.852 -6.963 2.107 1.00 0.00 N ATOM 520 CA VAL A 31 68.471 -7.701 0.944 1.00 0.00 C ATOM 521 C VAL A 31 68.971 -9.148 1.084 1.00 0.00 C ATOM 522 O VAL A 31 68.316 -10.078 0.731 1.00 0.00 O ATOM 523 CB VAL A 31 69.089 -6.979 -0.306 1.00 0.00 C ATOM 524 CG1 VAL A 31 70.486 -6.649 -0.059 1.00 0.00 C ATOM 525 CG2 VAL A 31 69.016 -7.768 -1.568 1.00 0.00 C ATOM 0 H VAL A 31 69.515 -6.214 1.909 1.00 0.00 H new ATOM 0 HA VAL A 31 67.388 -7.739 0.824 1.00 0.00 H new ATOM 0 HB VAL A 31 68.483 -6.084 -0.445 1.00 0.00 H new ATOM 0 HG11 VAL A 31 70.902 -6.149 -0.934 1.00 0.00 H new ATOM 0 HG12 VAL A 31 70.556 -5.988 0.805 1.00 0.00 H new ATOM 0 HG13 VAL A 31 71.047 -7.563 0.137 1.00 0.00 H new ATOM 0 HG21 VAL A 31 69.465 -7.197 -2.381 1.00 0.00 H new ATOM 0 HG22 VAL A 31 69.557 -8.706 -1.442 1.00 0.00 H new ATOM 0 HG23 VAL A 31 67.973 -7.979 -1.805 1.00 0.00 H new ATOM 535 N TYR A 32 70.078 -9.294 1.712 1.00 0.00 N ATOM 536 CA TYR A 32 70.744 -10.560 1.806 1.00 0.00 C ATOM 537 C TYR A 32 70.434 -11.284 3.126 1.00 0.00 C ATOM 538 O TYR A 32 70.234 -12.500 3.139 1.00 0.00 O ATOM 539 CB TYR A 32 72.247 -10.352 1.648 1.00 0.00 C ATOM 540 CG TYR A 32 72.582 -9.519 0.434 1.00 0.00 C ATOM 541 CD1 TYR A 32 72.013 -9.817 -0.799 1.00 0.00 C ATOM 542 CD2 TYR A 32 73.444 -8.424 0.524 1.00 0.00 C ATOM 543 CE1 TYR A 32 72.283 -9.070 -1.902 1.00 0.00 C ATOM 544 CE2 TYR A 32 73.731 -7.644 -0.586 1.00 0.00 C ATOM 545 CZ TYR A 32 73.144 -7.972 -1.810 1.00 0.00 C ATOM 546 OH TYR A 32 73.417 -7.217 -2.930 1.00 0.00 O ATOM 0 H TYR A 32 70.563 -8.532 2.186 1.00 0.00 H new ATOM 0 HA TYR A 32 70.373 -11.198 1.004 1.00 0.00 H new ATOM 0 HB2 TYR A 32 72.641 -9.866 2.540 1.00 0.00 H new ATOM 0 HB3 TYR A 32 72.740 -11.321 1.569 1.00 0.00 H new ATOM 0 HD1 TYR A 32 71.343 -10.660 -0.882 1.00 0.00 H new ATOM 0 HD2 TYR A 32 73.895 -8.180 1.475 1.00 0.00 H new ATOM 0 HE1 TYR A 32 71.832 -9.325 -2.850 1.00 0.00 H new ATOM 0 HE2 TYR A 32 74.397 -6.798 -0.505 1.00 0.00 H new ATOM 0 HH TYR A 32 74.032 -6.491 -2.694 1.00 0.00 H new ATOM 556 N CYS A 33 70.369 -10.544 4.229 1.00 0.00 N ATOM 557 CA CYS A 33 70.147 -11.162 5.535 1.00 0.00 C ATOM 558 C CYS A 33 68.689 -11.119 5.942 1.00 0.00 C ATOM 559 O CYS A 33 68.233 -11.956 6.743 1.00 0.00 O ATOM 560 CB CYS A 33 70.951 -10.452 6.608 1.00 0.00 C ATOM 561 SG CYS A 33 72.728 -10.360 6.284 1.00 0.00 S ATOM 0 H CYS A 33 70.465 -9.529 4.247 1.00 0.00 H new ATOM 0 HA CYS A 33 70.464 -12.201 5.442 1.00 0.00 H new ATOM 0 HB2 CYS A 33 70.564 -9.440 6.723 1.00 0.00 H new ATOM 0 HB3 CYS A 33 70.795 -10.963 7.558 1.00 0.00 H new ATOM 0 HG CYS A 33 73.148 -9.151 6.511 1.00 0.00 H new ATOM 566 N LYS A 34 67.962 -10.174 5.360 1.00 0.00 N ATOM 567 CA LYS A 34 66.604 -9.860 5.724 1.00 0.00 C ATOM 568 C LYS A 34 66.532 -9.363 7.154 1.00 0.00 C ATOM 569 O LYS A 34 65.591 -9.646 7.897 1.00 0.00 O ATOM 570 CB LYS A 34 65.642 -11.007 5.438 1.00 0.00 C ATOM 571 CG LYS A 34 65.373 -11.250 3.951 1.00 0.00 C ATOM 572 CD LYS A 34 66.578 -11.712 3.160 1.00 0.00 C ATOM 573 CE LYS A 34 66.213 -12.036 1.722 1.00 0.00 C ATOM 574 NZ LYS A 34 65.162 -13.071 1.626 1.00 0.00 N ATOM 0 H LYS A 34 68.319 -9.594 4.601 1.00 0.00 H new ATOM 0 HA LYS A 34 66.269 -9.043 5.085 1.00 0.00 H new ATOM 0 HB2 LYS A 34 66.044 -11.920 5.876 1.00 0.00 H new ATOM 0 HB3 LYS A 34 64.695 -10.804 5.938 1.00 0.00 H new ATOM 0 HG2 LYS A 34 64.584 -11.996 3.855 1.00 0.00 H new ATOM 0 HG3 LYS A 34 64.996 -10.328 3.508 1.00 0.00 H new ATOM 0 HD2 LYS A 34 67.343 -10.936 3.176 1.00 0.00 H new ATOM 0 HD3 LYS A 34 67.009 -12.594 3.634 1.00 0.00 H new ATOM 0 HE2 LYS A 34 65.872 -11.129 1.223 1.00 0.00 H new ATOM 0 HE3 LYS A 34 67.103 -12.376 1.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 65.159 -13.475 0.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 65.351 -13.823 2.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 64.235 -12.644 1.824 1.00 0.00 H new ATOM 588 N GLN A 35 67.562 -8.636 7.535 1.00 0.00 N ATOM 589 CA GLN A 35 67.644 -8.002 8.794 1.00 0.00 C ATOM 590 C GLN A 35 67.625 -6.547 8.590 1.00 0.00 C ATOM 591 O GLN A 35 68.399 -6.001 7.821 1.00 0.00 O ATOM 592 CB GLN A 35 68.897 -8.374 9.475 1.00 0.00 C ATOM 593 CG GLN A 35 68.937 -9.808 9.847 1.00 0.00 C ATOM 594 CD GLN A 35 68.114 -10.145 11.064 1.00 0.00 C ATOM 595 OE1 GLN A 35 67.946 -9.328 11.977 1.00 0.00 O ATOM 596 NE2 GLN A 35 67.601 -11.330 11.097 1.00 0.00 N ATOM 0 H GLN A 35 68.379 -8.478 6.945 1.00 0.00 H new ATOM 0 HA GLN A 35 66.800 -8.315 9.409 1.00 0.00 H new ATOM 0 HB2 GLN A 35 69.742 -8.147 8.824 1.00 0.00 H new ATOM 0 HB3 GLN A 35 69.013 -7.766 10.372 1.00 0.00 H new ATOM 0 HG2 GLN A 35 68.583 -10.402 9.005 1.00 0.00 H new ATOM 0 HG3 GLN A 35 69.972 -10.098 10.028 1.00 0.00 H new ATOM 0 HE21 GLN A 35 67.761 -11.977 10.325 1.00 0.00 H new ATOM 0 HE22 GLN A 35 67.035 -11.619 11.895 1.00 0.00 H new ATOM 605 N GLN A 36 66.781 -5.951 9.285 1.00 0.00 N ATOM 606 CA GLN A 36 66.516 -4.584 9.228 1.00 0.00 C ATOM 607 C GLN A 36 67.677 -3.781 9.676 1.00 0.00 C ATOM 608 O GLN A 36 68.279 -4.043 10.724 1.00 0.00 O ATOM 609 CB GLN A 36 65.301 -4.314 10.037 1.00 0.00 C ATOM 610 CG GLN A 36 64.061 -4.793 9.348 1.00 0.00 C ATOM 611 CD GLN A 36 62.831 -4.830 10.221 1.00 0.00 C ATOM 612 OE1 GLN A 36 61.971 -5.684 10.040 1.00 0.00 O ATOM 613 NE2 GLN A 36 62.715 -3.921 11.149 1.00 0.00 N ATOM 0 H GLN A 36 66.202 -6.436 9.970 1.00 0.00 H new ATOM 0 HA GLN A 36 66.335 -4.285 8.195 1.00 0.00 H new ATOM 0 HB2 GLN A 36 65.392 -4.805 11.006 1.00 0.00 H new ATOM 0 HB3 GLN A 36 65.221 -3.244 10.228 1.00 0.00 H new ATOM 0 HG2 GLN A 36 63.864 -4.147 8.493 1.00 0.00 H new ATOM 0 HG3 GLN A 36 64.243 -5.794 8.956 1.00 0.00 H new ATOM 0 HE21 GLN A 36 63.449 -3.224 11.274 1.00 0.00 H new ATOM 0 HE22 GLN A 36 61.891 -3.907 11.749 1.00 0.00 H new ATOM 622 N LEU A 37 68.027 -2.859 8.852 1.00 0.00 N ATOM 623 CA LEU A 37 69.103 -1.988 9.113 1.00 0.00 C ATOM 624 C LEU A 37 68.870 -1.074 10.231 1.00 0.00 C ATOM 625 O LEU A 37 67.776 -0.524 10.437 1.00 0.00 O ATOM 626 CB LEU A 37 69.541 -1.212 7.893 1.00 0.00 C ATOM 627 CG LEU A 37 70.542 -1.889 6.983 1.00 0.00 C ATOM 628 CD1 LEU A 37 69.921 -3.034 6.214 1.00 0.00 C ATOM 629 CD2 LEU A 37 71.209 -0.874 6.077 1.00 0.00 C ATOM 0 H LEU A 37 67.560 -2.690 7.961 1.00 0.00 H new ATOM 0 HA LEU A 37 69.914 -2.655 9.406 1.00 0.00 H new ATOM 0 HB2 LEU A 37 68.655 -0.972 7.306 1.00 0.00 H new ATOM 0 HB3 LEU A 37 69.969 -0.266 8.226 1.00 0.00 H new ATOM 0 HG LEU A 37 71.320 -2.333 7.604 1.00 0.00 H new ATOM 0 HD11 LEU A 37 70.674 -3.492 5.573 1.00 0.00 H new ATOM 0 HD12 LEU A 37 69.539 -3.777 6.914 1.00 0.00 H new ATOM 0 HD13 LEU A 37 69.102 -2.658 5.601 1.00 0.00 H new ATOM 0 HD21 LEU A 37 71.926 -1.380 5.430 1.00 0.00 H new ATOM 0 HD22 LEU A 37 70.454 -0.380 5.466 1.00 0.00 H new ATOM 0 HD23 LEU A 37 71.728 -0.131 6.683 1.00 0.00 H new ATOM 641 N LEU A 38 69.908 -0.963 10.963 1.00 0.00 N ATOM 642 CA LEU A 38 70.072 -0.033 11.982 1.00 0.00 C ATOM 643 C LEU A 38 69.968 1.322 11.337 1.00 0.00 C ATOM 644 O LEU A 38 70.584 1.514 10.306 1.00 0.00 O ATOM 645 CB LEU A 38 71.468 -0.245 12.490 1.00 0.00 C ATOM 646 CG LEU A 38 71.680 -1.267 13.589 1.00 0.00 C ATOM 647 CD1 LEU A 38 73.167 -1.520 13.783 1.00 0.00 C ATOM 648 CD2 LEU A 38 71.092 -0.743 14.869 1.00 0.00 C ATOM 0 H LEU A 38 70.720 -1.570 10.849 1.00 0.00 H new ATOM 0 HA LEU A 38 69.344 -0.121 12.789 1.00 0.00 H new ATOM 0 HB2 LEU A 38 72.091 -0.532 11.643 1.00 0.00 H new ATOM 0 HB3 LEU A 38 71.841 0.714 12.850 1.00 0.00 H new ATOM 0 HG LEU A 38 71.193 -2.202 13.312 1.00 0.00 H new ATOM 0 HD11 LEU A 38 73.311 -2.256 14.574 1.00 0.00 H new ATOM 0 HD12 LEU A 38 73.596 -1.897 12.855 1.00 0.00 H new ATOM 0 HD13 LEU A 38 73.662 -0.589 14.059 1.00 0.00 H new ATOM 0 HD21 LEU A 38 71.241 -1.474 15.664 1.00 0.00 H new ATOM 0 HD22 LEU A 38 71.583 0.192 15.139 1.00 0.00 H new ATOM 0 HD23 LEU A 38 70.025 -0.567 14.734 1.00 0.00 H new ATOM 660 N ARG A 39 69.175 2.231 11.898 1.00 0.00 N ATOM 661 CA ARG A 39 68.962 3.571 11.315 1.00 0.00 C ATOM 662 C ARG A 39 70.298 4.225 10.989 1.00 0.00 C ATOM 663 O ARG A 39 70.444 4.881 9.960 1.00 0.00 O ATOM 664 CB ARG A 39 68.173 4.469 12.262 1.00 0.00 C ATOM 665 CG ARG A 39 67.800 5.805 11.646 1.00 0.00 C ATOM 666 CD ARG A 39 67.137 6.728 12.655 1.00 0.00 C ATOM 667 NE ARG A 39 68.064 7.134 13.724 1.00 0.00 N ATOM 668 CZ ARG A 39 67.914 8.212 14.513 1.00 0.00 C ATOM 669 NH1 ARG A 39 66.851 9.016 14.367 1.00 0.00 N ATOM 670 NH2 ARG A 39 68.831 8.485 15.445 1.00 0.00 N ATOM 0 H ARG A 39 68.661 2.070 12.764 1.00 0.00 H new ATOM 0 HA ARG A 39 68.386 3.444 10.399 1.00 0.00 H new ATOM 0 HB2 ARG A 39 67.264 3.952 12.570 1.00 0.00 H new ATOM 0 HB3 ARG A 39 68.762 4.643 13.163 1.00 0.00 H new ATOM 0 HG2 ARG A 39 68.695 6.284 11.249 1.00 0.00 H new ATOM 0 HG3 ARG A 39 67.126 5.642 10.805 1.00 0.00 H new ATOM 0 HD2 ARG A 39 66.763 7.615 12.144 1.00 0.00 H new ATOM 0 HD3 ARG A 39 66.275 6.226 13.094 1.00 0.00 H new ATOM 0 HE ARG A 39 68.886 6.550 13.878 1.00 0.00 H new ATOM 0 HH11 ARG A 39 66.151 8.811 13.654 1.00 0.00 H new ATOM 0 HH12 ARG A 39 66.743 9.832 14.969 1.00 0.00 H new ATOM 0 HH21 ARG A 39 69.642 7.876 15.556 1.00 0.00 H new ATOM 0 HH22 ARG A 39 68.720 9.302 16.045 1.00 0.00 H new ATOM 684 N ARG A 40 71.268 3.995 11.860 1.00 0.00 N ATOM 685 CA ARG A 40 72.628 4.418 11.663 1.00 0.00 C ATOM 686 C ARG A 40 73.183 3.903 10.318 1.00 0.00 C ATOM 687 O ARG A 40 73.636 4.688 9.500 1.00 0.00 O ATOM 688 CB ARG A 40 73.467 3.926 12.842 1.00 0.00 C ATOM 689 CG ARG A 40 74.873 3.558 12.482 1.00 0.00 C ATOM 690 CD ARG A 40 75.648 3.069 13.661 1.00 0.00 C ATOM 691 NE ARG A 40 76.858 2.393 13.223 1.00 0.00 N ATOM 692 CZ ARG A 40 78.029 2.401 13.846 1.00 0.00 C ATOM 693 NH1 ARG A 40 78.174 3.067 14.983 1.00 0.00 N ATOM 694 NH2 ARG A 40 79.053 1.726 13.339 1.00 0.00 N ATOM 0 H ARG A 40 71.119 3.498 12.738 1.00 0.00 H new ATOM 0 HA ARG A 40 72.671 5.506 11.621 1.00 0.00 H new ATOM 0 HB2 ARG A 40 73.491 4.703 13.606 1.00 0.00 H new ATOM 0 HB3 ARG A 40 72.978 3.058 13.285 1.00 0.00 H new ATOM 0 HG2 ARG A 40 74.859 2.786 11.713 1.00 0.00 H new ATOM 0 HG3 ARG A 40 75.375 4.425 12.054 1.00 0.00 H new ATOM 0 HD2 ARG A 40 75.905 3.907 14.309 1.00 0.00 H new ATOM 0 HD3 ARG A 40 75.035 2.387 14.250 1.00 0.00 H new ATOM 0 HE ARG A 40 76.801 1.862 12.354 1.00 0.00 H new ATOM 0 HH11 ARG A 40 77.384 3.575 15.381 1.00 0.00 H new ATOM 0 HH12 ARG A 40 79.076 3.071 15.460 1.00 0.00 H new ATOM 0 HH21 ARG A 40 78.939 1.202 12.471 1.00 0.00 H new ATOM 0 HH22 ARG A 40 79.954 1.731 13.817 1.00 0.00 H new ATOM 708 N GLU A 41 73.056 2.603 10.089 1.00 0.00 N ATOM 709 CA GLU A 41 73.567 1.951 8.872 1.00 0.00 C ATOM 710 C GLU A 41 72.774 2.415 7.658 1.00 0.00 C ATOM 711 O GLU A 41 73.300 2.498 6.546 1.00 0.00 O ATOM 712 CB GLU A 41 73.452 0.429 9.005 1.00 0.00 C ATOM 713 CG GLU A 41 74.181 -0.163 10.197 1.00 0.00 C ATOM 714 CD GLU A 41 75.645 0.201 10.274 1.00 0.00 C ATOM 715 OE1 GLU A 41 76.403 -0.083 9.352 1.00 0.00 O ATOM 716 OE2 GLU A 41 76.056 0.780 11.295 1.00 0.00 O ATOM 0 H GLU A 41 72.597 1.963 10.737 1.00 0.00 H new ATOM 0 HA GLU A 41 74.614 2.224 8.743 1.00 0.00 H new ATOM 0 HB2 GLU A 41 72.397 0.163 9.074 1.00 0.00 H new ATOM 0 HB3 GLU A 41 73.838 -0.031 8.096 1.00 0.00 H new ATOM 0 HG2 GLU A 41 73.688 0.168 11.111 1.00 0.00 H new ATOM 0 HG3 GLU A 41 74.090 -1.249 10.161 1.00 0.00 H new ATOM 723 N VAL A 42 71.503 2.727 7.879 1.00 0.00 N ATOM 724 CA VAL A 42 70.668 3.237 6.809 1.00 0.00 C ATOM 725 C VAL A 42 71.207 4.619 6.403 1.00 0.00 C ATOM 726 O VAL A 42 71.243 4.954 5.232 1.00 0.00 O ATOM 727 CB VAL A 42 69.155 3.347 7.189 1.00 0.00 C ATOM 728 CG1 VAL A 42 68.313 3.475 5.941 1.00 0.00 C ATOM 729 CG2 VAL A 42 68.689 2.142 7.962 1.00 0.00 C ATOM 0 H VAL A 42 71.035 2.636 8.781 1.00 0.00 H new ATOM 0 HA VAL A 42 70.715 2.527 5.984 1.00 0.00 H new ATOM 0 HB VAL A 42 69.042 4.232 7.815 1.00 0.00 H new ATOM 0 HG11 VAL A 42 67.261 3.551 6.218 1.00 0.00 H new ATOM 0 HG12 VAL A 42 68.609 4.369 5.392 1.00 0.00 H new ATOM 0 HG13 VAL A 42 68.460 2.598 5.311 1.00 0.00 H new ATOM 0 HG21 VAL A 42 67.633 2.254 8.209 1.00 0.00 H new ATOM 0 HG22 VAL A 42 68.827 1.246 7.357 1.00 0.00 H new ATOM 0 HG23 VAL A 42 69.269 2.053 8.881 1.00 0.00 H new ATOM 739 N TYR A 43 71.655 5.412 7.391 1.00 0.00 N ATOM 740 CA TYR A 43 72.313 6.677 7.092 1.00 0.00 C ATOM 741 C TYR A 43 73.554 6.470 6.275 1.00 0.00 C ATOM 742 O TYR A 43 73.758 7.184 5.317 1.00 0.00 O ATOM 743 CB TYR A 43 72.671 7.479 8.339 1.00 0.00 C ATOM 744 CG TYR A 43 71.495 8.024 9.039 1.00 0.00 C ATOM 745 CD1 TYR A 43 70.575 8.762 8.353 1.00 0.00 C ATOM 746 CD2 TYR A 43 71.278 7.775 10.372 1.00 0.00 C ATOM 747 CE1 TYR A 43 69.473 9.244 8.962 1.00 0.00 C ATOM 748 CE2 TYR A 43 70.166 8.251 11.001 1.00 0.00 C ATOM 749 CZ TYR A 43 69.261 8.990 10.292 1.00 0.00 C ATOM 750 OH TYR A 43 68.131 9.468 10.904 1.00 0.00 O ATOM 0 H TYR A 43 71.572 5.197 8.385 1.00 0.00 H new ATOM 0 HA TYR A 43 71.584 7.251 6.521 1.00 0.00 H new ATOM 0 HB2 TYR A 43 73.230 6.842 9.024 1.00 0.00 H new ATOM 0 HB3 TYR A 43 73.330 8.300 8.058 1.00 0.00 H new ATOM 0 HD1 TYR A 43 70.732 8.964 7.304 1.00 0.00 H new ATOM 0 HD2 TYR A 43 71.998 7.194 10.930 1.00 0.00 H new ATOM 0 HE1 TYR A 43 68.758 9.829 8.403 1.00 0.00 H new ATOM 0 HE2 TYR A 43 70.002 8.046 12.049 1.00 0.00 H new ATOM 0 HH TYR A 43 67.708 10.141 10.330 1.00 0.00 H new ATOM 760 N ASP A 44 74.361 5.470 6.627 1.00 0.00 N ATOM 761 CA ASP A 44 75.612 5.182 5.937 1.00 0.00 C ATOM 762 C ASP A 44 75.401 5.021 4.490 1.00 0.00 C ATOM 763 O ASP A 44 76.153 5.536 3.686 1.00 0.00 O ATOM 764 CB ASP A 44 76.260 3.918 6.462 1.00 0.00 C ATOM 765 CG ASP A 44 76.929 4.115 7.822 1.00 0.00 C ATOM 766 OD1 ASP A 44 78.074 4.651 7.873 1.00 0.00 O ATOM 767 OD2 ASP A 44 76.362 3.777 8.850 1.00 0.00 O ATOM 0 H ASP A 44 74.163 4.836 7.401 1.00 0.00 H new ATOM 0 HA ASP A 44 76.267 6.033 6.123 1.00 0.00 H new ATOM 0 HB2 ASP A 44 75.506 3.136 6.544 1.00 0.00 H new ATOM 0 HB3 ASP A 44 77.003 3.571 5.744 1.00 0.00 H new ATOM 772 N PHE A 45 74.367 4.353 4.179 1.00 0.00 N ATOM 773 CA PHE A 45 74.010 4.051 2.851 1.00 0.00 C ATOM 774 C PHE A 45 73.857 5.344 1.993 1.00 0.00 C ATOM 775 O PHE A 45 74.400 5.430 0.885 1.00 0.00 O ATOM 776 CB PHE A 45 72.728 3.299 2.904 1.00 0.00 C ATOM 777 CG PHE A 45 72.600 2.302 1.862 1.00 0.00 C ATOM 778 CD1 PHE A 45 73.035 1.005 2.076 1.00 0.00 C ATOM 779 CD2 PHE A 45 72.024 2.634 0.672 1.00 0.00 C ATOM 780 CE1 PHE A 45 72.866 0.074 1.080 1.00 0.00 C ATOM 781 CE2 PHE A 45 71.874 1.718 -0.304 1.00 0.00 C ATOM 782 CZ PHE A 45 72.283 0.440 -0.111 1.00 0.00 C ATOM 0 H PHE A 45 73.715 3.984 4.871 1.00 0.00 H new ATOM 0 HA PHE A 45 74.791 3.456 2.377 1.00 0.00 H new ATOM 0 HB2 PHE A 45 72.642 2.811 3.875 1.00 0.00 H new ATOM 0 HB3 PHE A 45 71.899 4.003 2.826 1.00 0.00 H new ATOM 0 HD1 PHE A 45 73.500 0.730 3.011 1.00 0.00 H new ATOM 0 HD2 PHE A 45 71.683 3.646 0.509 1.00 0.00 H new ATOM 0 HE1 PHE A 45 73.191 -0.945 1.232 1.00 0.00 H new ATOM 0 HE2 PHE A 45 71.426 2.003 -1.244 1.00 0.00 H new ATOM 0 HZ PHE A 45 72.151 -0.292 -0.894 1.00 0.00 H new ATOM 792 N ALA A 46 73.150 6.346 2.526 1.00 0.00 N ATOM 793 CA ALA A 46 72.941 7.614 1.804 1.00 0.00 C ATOM 794 C ALA A 46 74.089 8.576 2.010 1.00 0.00 C ATOM 795 O ALA A 46 74.382 9.397 1.145 1.00 0.00 O ATOM 796 CB ALA A 46 71.639 8.292 2.204 1.00 0.00 C ATOM 0 H ALA A 46 72.714 6.309 3.447 1.00 0.00 H new ATOM 0 HA ALA A 46 72.887 7.351 0.748 1.00 0.00 H new ATOM 0 HB1 ALA A 46 71.527 9.222 1.647 1.00 0.00 H new ATOM 0 HB2 ALA A 46 70.801 7.632 1.980 1.00 0.00 H new ATOM 0 HB3 ALA A 46 71.655 8.508 3.272 1.00 0.00 H new ATOM 802 N ARG A 47 74.744 8.470 3.156 1.00 0.00 N ATOM 803 CA ARG A 47 75.838 9.360 3.508 1.00 0.00 C ATOM 804 C ARG A 47 77.071 9.036 2.687 1.00 0.00 C ATOM 805 O ARG A 47 77.967 9.861 2.529 1.00 0.00 O ATOM 806 CB ARG A 47 76.111 9.300 5.026 1.00 0.00 C ATOM 807 CG ARG A 47 75.271 10.275 5.892 1.00 0.00 C ATOM 808 CD ARG A 47 73.766 10.207 5.594 1.00 0.00 C ATOM 809 NE ARG A 47 72.954 10.959 6.567 1.00 0.00 N ATOM 810 CZ ARG A 47 71.827 11.641 6.291 1.00 0.00 C ATOM 811 NH1 ARG A 47 71.414 11.783 5.039 1.00 0.00 N ATOM 812 NH2 ARG A 47 71.125 12.200 7.277 1.00 0.00 N ATOM 0 H ARG A 47 74.533 7.768 3.865 1.00 0.00 H new ATOM 0 HA ARG A 47 75.556 10.386 3.271 1.00 0.00 H new ATOM 0 HB2 ARG A 47 75.926 8.283 5.371 1.00 0.00 H new ATOM 0 HB3 ARG A 47 77.167 9.507 5.197 1.00 0.00 H new ATOM 0 HG2 ARG A 47 75.437 10.049 6.945 1.00 0.00 H new ATOM 0 HG3 ARG A 47 75.622 11.293 5.725 1.00 0.00 H new ATOM 0 HD2 ARG A 47 73.581 10.599 4.594 1.00 0.00 H new ATOM 0 HD3 ARG A 47 73.448 9.164 5.592 1.00 0.00 H new ATOM 0 HE ARG A 47 73.274 10.963 7.535 1.00 0.00 H new ATOM 0 HH11 ARG A 47 71.952 11.374 4.275 1.00 0.00 H new ATOM 0 HH12 ARG A 47 70.559 12.302 4.840 1.00 0.00 H new ATOM 0 HH21 ARG A 47 71.442 12.111 8.242 1.00 0.00 H new ATOM 0 HH22 ARG A 47 70.271 12.716 7.066 1.00 0.00 H new ATOM 826 N ARG A 48 77.100 7.833 2.172 1.00 0.00 N ATOM 827 CA ARG A 48 78.124 7.388 1.291 1.00 0.00 C ATOM 828 C ARG A 48 77.491 7.223 -0.079 1.00 0.00 C ATOM 829 O ARG A 48 76.398 7.744 -0.321 1.00 0.00 O ATOM 830 CB ARG A 48 78.603 6.062 1.749 1.00 0.00 C ATOM 831 CG ARG A 48 79.102 6.016 3.161 1.00 0.00 C ATOM 832 CD ARG A 48 79.284 4.579 3.546 1.00 0.00 C ATOM 833 NE ARG A 48 79.534 4.391 4.960 1.00 0.00 N ATOM 834 CZ ARG A 48 80.069 3.300 5.500 1.00 0.00 C ATOM 835 NH1 ARG A 48 80.722 2.419 4.745 1.00 0.00 N ATOM 836 NH2 ARG A 48 79.970 3.107 6.796 1.00 0.00 N ATOM 0 H ARG A 48 76.390 7.126 2.365 1.00 0.00 H new ATOM 0 HA ARG A 48 78.955 8.093 1.264 1.00 0.00 H new ATOM 0 HB2 ARG A 48 77.790 5.344 1.645 1.00 0.00 H new ATOM 0 HB3 ARG A 48 79.404 5.734 1.087 1.00 0.00 H new ATOM 0 HG2 ARG A 48 80.045 6.556 3.249 1.00 0.00 H new ATOM 0 HG3 ARG A 48 78.393 6.502 3.831 1.00 0.00 H new ATOM 0 HD2 ARG A 48 78.392 4.019 3.264 1.00 0.00 H new ATOM 0 HD3 ARG A 48 80.115 4.161 2.979 1.00 0.00 H new ATOM 0 HE ARG A 48 79.281 5.153 5.589 1.00 0.00 H new ATOM 0 HH11 ARG A 48 80.816 2.578 3.742 1.00 0.00 H new ATOM 0 HH12 ARG A 48 81.128 1.586 5.170 1.00 0.00 H new ATOM 0 HH21 ARG A 48 79.486 3.791 7.378 1.00 0.00 H new ATOM 0 HH22 ARG A 48 80.377 2.273 7.220 1.00 0.00 H new ATOM 850 N ASP A 49 78.116 6.476 -0.955 1.00 0.00 N ATOM 851 CA ASP A 49 77.596 6.324 -2.280 1.00 0.00 C ATOM 852 C ASP A 49 77.276 4.869 -2.562 1.00 0.00 C ATOM 853 O ASP A 49 78.068 4.170 -3.198 1.00 0.00 O ATOM 854 CB ASP A 49 78.591 6.830 -3.332 1.00 0.00 C ATOM 855 CG ASP A 49 79.013 8.268 -3.155 1.00 0.00 C ATOM 856 OD1 ASP A 49 79.979 8.527 -2.397 1.00 0.00 O ATOM 857 OD2 ASP A 49 78.417 9.164 -3.780 1.00 0.00 O ATOM 0 H ASP A 49 78.981 5.968 -0.771 1.00 0.00 H new ATOM 0 HA ASP A 49 76.685 6.919 -2.341 1.00 0.00 H new ATOM 0 HB2 ASP A 49 79.479 6.198 -3.307 1.00 0.00 H new ATOM 0 HB3 ASP A 49 78.145 6.714 -4.320 1.00 0.00 H new ATOM 862 N LEU A 50 76.212 4.367 -1.987 1.00 0.00 N ATOM 863 CA LEU A 50 75.772 3.028 -2.270 1.00 0.00 C ATOM 864 C LEU A 50 74.419 3.027 -2.932 1.00 0.00 C ATOM 865 O LEU A 50 73.606 3.920 -2.700 1.00 0.00 O ATOM 866 CB LEU A 50 75.712 2.173 -1.012 1.00 0.00 C ATOM 867 CG LEU A 50 77.019 2.011 -0.255 1.00 0.00 C ATOM 868 CD1 LEU A 50 77.365 3.231 0.531 1.00 0.00 C ATOM 869 CD2 LEU A 50 76.999 0.818 0.615 1.00 0.00 C ATOM 0 H LEU A 50 75.632 4.871 -1.316 1.00 0.00 H new ATOM 0 HA LEU A 50 76.508 2.598 -2.950 1.00 0.00 H new ATOM 0 HB2 LEU A 50 74.975 2.607 -0.336 1.00 0.00 H new ATOM 0 HB3 LEU A 50 75.349 1.183 -1.286 1.00 0.00 H new ATOM 0 HG LEU A 50 77.798 1.870 -1.004 1.00 0.00 H new ATOM 0 HD11 LEU A 50 78.307 3.071 1.056 1.00 0.00 H new ATOM 0 HD12 LEU A 50 77.466 4.082 -0.143 1.00 0.00 H new ATOM 0 HD13 LEU A 50 76.576 3.433 1.255 1.00 0.00 H new ATOM 0 HD21 LEU A 50 77.950 0.735 1.140 1.00 0.00 H new ATOM 0 HD22 LEU A 50 76.191 0.910 1.340 1.00 0.00 H new ATOM 0 HD23 LEU A 50 76.841 -0.073 0.007 1.00 0.00 H new ATOM 881 N CYS A 51 74.181 2.040 -3.744 1.00 0.00 N ATOM 882 CA CYS A 51 72.912 1.895 -4.406 1.00 0.00 C ATOM 883 C CYS A 51 72.119 0.779 -3.764 1.00 0.00 C ATOM 884 O CYS A 51 72.692 -0.161 -3.200 1.00 0.00 O ATOM 885 CB CYS A 51 73.097 1.673 -5.908 1.00 0.00 C ATOM 886 SG CYS A 51 74.097 0.228 -6.345 1.00 0.00 S ATOM 0 H CYS A 51 74.859 1.311 -3.968 1.00 0.00 H new ATOM 0 HA CYS A 51 72.346 2.820 -4.291 1.00 0.00 H new ATOM 0 HB2 CYS A 51 72.115 1.571 -6.369 1.00 0.00 H new ATOM 0 HB3 CYS A 51 73.560 2.561 -6.338 1.00 0.00 H new ATOM 0 HG CYS A 51 74.063 -0.633 -5.372 1.00 0.00 H new ATOM 892 N ILE A 52 70.828 0.891 -3.850 1.00 0.00 N ATOM 893 CA ILE A 52 69.923 -0.018 -3.221 1.00 0.00 C ATOM 894 C ILE A 52 69.717 -1.283 -3.965 1.00 0.00 C ATOM 895 O ILE A 52 69.724 -1.353 -5.194 1.00 0.00 O ATOM 896 CB ILE A 52 68.612 0.681 -2.802 1.00 0.00 C ATOM 897 CG1 ILE A 52 68.924 1.355 -1.517 1.00 0.00 C ATOM 898 CG2 ILE A 52 67.379 -0.238 -2.698 1.00 0.00 C ATOM 899 CD1 ILE A 52 67.791 1.836 -0.778 1.00 0.00 C ATOM 0 H ILE A 52 70.365 1.635 -4.372 1.00 0.00 H new ATOM 0 HA ILE A 52 70.410 -0.341 -2.301 1.00 0.00 H new ATOM 0 HB ILE A 52 68.307 1.381 -3.580 1.00 0.00 H new ATOM 0 HG12 ILE A 52 69.477 0.658 -0.887 1.00 0.00 H new ATOM 0 HG13 ILE A 52 69.587 2.196 -1.720 1.00 0.00 H new ATOM 0 HG21 ILE A 52 66.511 0.350 -2.398 1.00 0.00 H new ATOM 0 HG22 ILE A 52 67.187 -0.700 -3.666 1.00 0.00 H new ATOM 0 HG23 ILE A 52 67.566 -1.015 -1.956 1.00 0.00 H new ATOM 0 HD11 ILE A 52 68.132 2.310 0.142 1.00 0.00 H new ATOM 0 HD12 ILE A 52 67.246 2.562 -1.380 1.00 0.00 H new ATOM 0 HD13 ILE A 52 67.134 1.001 -0.534 1.00 0.00 H new ATOM 911 N VAL A 53 69.531 -2.265 -3.191 1.00 0.00 N ATOM 912 CA VAL A 53 69.470 -3.587 -3.590 1.00 0.00 C ATOM 913 C VAL A 53 68.126 -4.183 -3.252 1.00 0.00 C ATOM 914 O VAL A 53 67.722 -4.290 -2.102 1.00 0.00 O ATOM 915 CB VAL A 53 70.605 -4.350 -2.908 1.00 0.00 C ATOM 916 CG1 VAL A 53 71.906 -4.098 -3.660 1.00 0.00 C ATOM 917 CG2 VAL A 53 70.749 -3.828 -1.472 1.00 0.00 C ATOM 0 H VAL A 53 69.409 -2.149 -2.185 1.00 0.00 H new ATOM 0 HA VAL A 53 69.587 -3.657 -4.671 1.00 0.00 H new ATOM 0 HB VAL A 53 70.387 -5.418 -2.904 1.00 0.00 H new ATOM 0 HG11 VAL A 53 72.717 -4.641 -3.176 1.00 0.00 H new ATOM 0 HG12 VAL A 53 71.804 -4.441 -4.689 1.00 0.00 H new ATOM 0 HG13 VAL A 53 72.129 -3.031 -3.654 1.00 0.00 H new ATOM 0 HG21 VAL A 53 71.556 -4.362 -0.970 1.00 0.00 H new ATOM 0 HG22 VAL A 53 70.978 -2.762 -1.493 1.00 0.00 H new ATOM 0 HG23 VAL A 53 69.816 -3.988 -0.931 1.00 0.00 H new ATOM 927 N TYR A 54 67.422 -4.496 -4.253 1.00 0.00 N ATOM 928 CA TYR A 54 66.173 -5.138 -4.121 1.00 0.00 C ATOM 929 C TYR A 54 66.378 -6.590 -4.232 1.00 0.00 C ATOM 930 O TYR A 54 67.010 -7.072 -5.181 1.00 0.00 O ATOM 931 CB TYR A 54 65.232 -4.672 -5.216 1.00 0.00 C ATOM 932 CG TYR A 54 64.832 -3.233 -5.099 1.00 0.00 C ATOM 933 CD1 TYR A 54 65.715 -2.199 -5.391 1.00 0.00 C ATOM 934 CD2 TYR A 54 63.567 -2.904 -4.701 1.00 0.00 C ATOM 935 CE1 TYR A 54 65.314 -0.892 -5.272 1.00 0.00 C ATOM 936 CE2 TYR A 54 63.183 -1.616 -4.596 1.00 0.00 C ATOM 937 CZ TYR A 54 64.048 -0.628 -4.879 1.00 0.00 C ATOM 938 OH TYR A 54 63.657 0.631 -4.712 1.00 0.00 O ATOM 0 H TYR A 54 67.697 -4.312 -5.218 1.00 0.00 H new ATOM 0 HA TYR A 54 65.734 -4.894 -3.154 1.00 0.00 H new ATOM 0 HB2 TYR A 54 65.709 -4.829 -6.183 1.00 0.00 H new ATOM 0 HB3 TYR A 54 64.335 -5.291 -5.199 1.00 0.00 H new ATOM 0 HD1 TYR A 54 66.721 -2.426 -5.713 1.00 0.00 H new ATOM 0 HD2 TYR A 54 62.863 -3.689 -4.467 1.00 0.00 H new ATOM 0 HE1 TYR A 54 66.000 -0.086 -5.489 1.00 0.00 H new ATOM 0 HE2 TYR A 54 62.177 -1.378 -4.283 1.00 0.00 H new ATOM 0 HH TYR A 54 64.370 1.236 -5.004 1.00 0.00 H new ATOM 948 N ARG A 55 65.901 -7.290 -3.270 1.00 0.00 N ATOM 949 CA ARG A 55 65.967 -8.722 -3.356 1.00 0.00 C ATOM 950 C ARG A 55 64.643 -9.088 -3.973 1.00 0.00 C ATOM 951 O ARG A 55 63.587 -8.806 -3.367 1.00 0.00 O ATOM 952 CB ARG A 55 66.130 -9.413 -1.984 1.00 0.00 C ATOM 953 CG ARG A 55 67.285 -10.490 -1.894 1.00 0.00 C ATOM 954 CD ARG A 55 67.003 -11.777 -2.666 1.00 0.00 C ATOM 955 NE ARG A 55 67.141 -11.619 -4.125 1.00 0.00 N ATOM 956 CZ ARG A 55 66.488 -12.354 -5.051 1.00 0.00 C ATOM 957 NH1 ARG A 55 65.605 -13.278 -4.679 1.00 0.00 N ATOM 958 NH2 ARG A 55 66.716 -12.141 -6.345 1.00 0.00 N ATOM 0 H ARG A 55 65.467 -6.916 -2.426 1.00 0.00 H new ATOM 0 HA ARG A 55 66.837 -9.047 -3.927 1.00 0.00 H new ATOM 0 HB2 ARG A 55 66.313 -8.647 -1.231 1.00 0.00 H new ATOM 0 HB3 ARG A 55 65.187 -9.895 -1.726 1.00 0.00 H new ATOM 0 HG2 ARG A 55 68.208 -10.049 -2.270 1.00 0.00 H new ATOM 0 HG3 ARG A 55 67.454 -10.738 -0.846 1.00 0.00 H new ATOM 0 HD2 ARG A 55 67.686 -12.555 -2.325 1.00 0.00 H new ATOM 0 HD3 ARG A 55 65.993 -12.117 -2.437 1.00 0.00 H new ATOM 0 HE ARG A 55 67.780 -10.898 -4.462 1.00 0.00 H new ATOM 0 HH11 ARG A 55 65.418 -13.435 -3.689 1.00 0.00 H new ATOM 0 HH12 ARG A 55 65.116 -13.829 -5.384 1.00 0.00 H new ATOM 0 HH21 ARG A 55 67.382 -11.425 -6.634 1.00 0.00 H new ATOM 0 HH22 ARG A 55 66.225 -12.694 -7.047 1.00 0.00 H new ATOM 972 N ASP A 56 64.686 -9.569 -5.199 1.00 0.00 N ATOM 973 CA ASP A 56 63.502 -9.871 -6.020 1.00 0.00 C ATOM 974 C ASP A 56 62.802 -8.583 -6.446 1.00 0.00 C ATOM 975 O ASP A 56 63.003 -8.113 -7.558 1.00 0.00 O ATOM 976 CB ASP A 56 62.525 -10.847 -5.351 1.00 0.00 C ATOM 977 CG ASP A 56 61.324 -11.151 -6.224 1.00 0.00 C ATOM 978 OD1 ASP A 56 61.460 -11.906 -7.211 1.00 0.00 O ATOM 979 OD2 ASP A 56 60.215 -10.655 -5.933 1.00 0.00 O ATOM 0 H ASP A 56 65.564 -9.771 -5.677 1.00 0.00 H new ATOM 0 HA ASP A 56 63.864 -10.385 -6.910 1.00 0.00 H new ATOM 0 HB2 ASP A 56 63.046 -11.776 -5.118 1.00 0.00 H new ATOM 0 HB3 ASP A 56 62.186 -10.426 -4.405 1.00 0.00 H new ATOM 984 N GLY A 57 62.044 -7.988 -5.555 1.00 0.00 N ATOM 985 CA GLY A 57 61.391 -6.754 -5.886 1.00 0.00 C ATOM 986 C GLY A 57 61.022 -5.957 -4.679 1.00 0.00 C ATOM 987 O GLY A 57 60.073 -5.195 -4.689 1.00 0.00 O ATOM 0 H GLY A 57 61.869 -8.335 -4.612 1.00 0.00 H new ATOM 0 HA2 GLY A 57 62.047 -6.160 -6.522 1.00 0.00 H new ATOM 0 HA3 GLY A 57 60.492 -6.967 -6.465 1.00 0.00 H new ATOM 991 N ASN A 58 61.779 -6.118 -3.635 1.00 0.00 N ATOM 992 CA ASN A 58 61.481 -5.435 -2.395 1.00 0.00 C ATOM 993 C ASN A 58 62.712 -4.660 -2.018 1.00 0.00 C ATOM 994 O ASN A 58 63.823 -5.149 -2.246 1.00 0.00 O ATOM 995 CB ASN A 58 61.205 -6.433 -1.298 1.00 0.00 C ATOM 996 CG ASN A 58 60.356 -7.614 -1.694 1.00 0.00 C ATOM 997 OD1 ASN A 58 59.134 -7.597 -1.578 1.00 0.00 O ATOM 998 ND2 ASN A 58 61.016 -8.651 -2.198 1.00 0.00 N ATOM 0 H ASN A 58 62.607 -6.713 -3.609 1.00 0.00 H new ATOM 0 HA ASN A 58 60.608 -4.794 -2.520 1.00 0.00 H new ATOM 0 HB2 ASN A 58 62.158 -6.803 -0.919 1.00 0.00 H new ATOM 0 HB3 ASN A 58 60.714 -5.915 -0.474 1.00 0.00 H new ATOM 0 HD21 ASN A 58 60.506 -9.478 -2.508 1.00 0.00 H new ATOM 0 HD22 ASN A 58 62.033 -8.620 -2.275 1.00 0.00 H new ATOM 1005 N PRO A 59 62.576 -3.435 -1.514 1.00 0.00 N ATOM 1006 CA PRO A 59 63.719 -2.607 -1.190 1.00 0.00 C ATOM 1007 C PRO A 59 64.499 -2.889 0.139 1.00 0.00 C ATOM 1008 O PRO A 59 64.018 -2.868 1.395 1.00 0.00 O ATOM 1009 CB PRO A 59 63.196 -1.184 -1.290 1.00 0.00 C ATOM 1010 CG PRO A 59 61.734 -1.299 -1.628 1.00 0.00 C ATOM 1011 CD PRO A 59 61.326 -2.695 -1.338 1.00 0.00 C ATOM 0 HA PRO A 59 64.519 -2.840 -1.893 1.00 0.00 H new ATOM 0 HB2 PRO A 59 63.338 -0.650 -0.351 1.00 0.00 H new ATOM 0 HB3 PRO A 59 63.731 -0.625 -2.058 1.00 0.00 H new ATOM 0 HG2 PRO A 59 61.146 -0.596 -1.038 1.00 0.00 H new ATOM 0 HG3 PRO A 59 61.561 -1.058 -2.677 1.00 0.00 H new ATOM 0 HD2 PRO A 59 60.931 -2.800 -0.328 1.00 0.00 H new ATOM 0 HD3 PRO A 59 60.550 -3.041 -2.021 1.00 0.00 H new ATOM 1019 N TYR A 60 65.725 -3.088 -0.072 1.00 0.00 N ATOM 1020 CA TYR A 60 66.504 -3.358 0.968 1.00 0.00 C ATOM 1021 C TYR A 60 67.781 -2.646 0.777 1.00 0.00 C ATOM 1022 O TYR A 60 68.098 -2.130 -0.304 1.00 0.00 O ATOM 1023 CB TYR A 60 66.707 -4.859 1.190 1.00 0.00 C ATOM 1024 CG TYR A 60 65.516 -5.761 1.089 1.00 0.00 C ATOM 1025 CD1 TYR A 60 64.633 -5.858 2.108 1.00 0.00 C ATOM 1026 CD2 TYR A 60 65.309 -6.531 -0.025 1.00 0.00 C ATOM 1027 CE1 TYR A 60 63.548 -6.708 2.045 1.00 0.00 C ATOM 1028 CE2 TYR A 60 64.240 -7.390 -0.106 1.00 0.00 C ATOM 1029 CZ TYR A 60 63.360 -7.473 0.945 1.00 0.00 C ATOM 1030 OH TYR A 60 62.283 -8.334 0.887 1.00 0.00 O ATOM 0 H TYR A 60 66.185 -3.061 -0.982 1.00 0.00 H new ATOM 0 HA TYR A 60 66.016 -3.009 1.878 1.00 0.00 H new ATOM 0 HB2 TYR A 60 67.447 -5.204 0.468 1.00 0.00 H new ATOM 0 HB3 TYR A 60 67.141 -4.992 2.181 1.00 0.00 H new ATOM 0 HD1 TYR A 60 64.780 -5.256 2.992 1.00 0.00 H new ATOM 0 HD2 TYR A 60 65.998 -6.462 -0.854 1.00 0.00 H new ATOM 0 HE1 TYR A 60 62.852 -6.762 2.869 1.00 0.00 H new ATOM 0 HE2 TYR A 60 64.093 -7.995 -0.989 1.00 0.00 H new ATOM 0 HH TYR A 60 62.290 -8.810 0.030 1.00 0.00 H new ATOM 1040 N ALA A 61 68.450 -2.598 1.785 1.00 0.00 N ATOM 1041 CA ALA A 61 69.652 -1.980 1.909 1.00 0.00 C ATOM 1042 C ALA A 61 70.680 -3.061 2.097 1.00 0.00 C ATOM 1043 O ALA A 61 70.358 -4.258 2.055 1.00 0.00 O ATOM 1044 CB ALA A 61 69.546 -1.166 3.137 1.00 0.00 C ATOM 0 H ALA A 61 68.146 -3.038 2.654 1.00 0.00 H new ATOM 0 HA ALA A 61 69.923 -1.363 1.052 1.00 0.00 H new ATOM 0 HB1 ALA A 61 70.483 -0.635 3.304 1.00 0.00 H new ATOM 0 HB2 ALA A 61 68.735 -0.446 3.027 1.00 0.00 H new ATOM 0 HB3 ALA A 61 69.341 -1.816 3.988 1.00 0.00 H new ATOM 1050 N VAL A 62 71.854 -2.673 2.315 1.00 0.00 N ATOM 1051 CA VAL A 62 72.919 -3.568 2.567 1.00 0.00 C ATOM 1052 C VAL A 62 73.310 -3.336 4.008 1.00 0.00 C ATOM 1053 O VAL A 62 73.739 -2.237 4.356 1.00 0.00 O ATOM 1054 CB VAL A 62 74.093 -3.283 1.582 1.00 0.00 C ATOM 1055 CG1 VAL A 62 75.324 -4.025 1.930 1.00 0.00 C ATOM 1056 CG2 VAL A 62 73.687 -3.540 0.141 1.00 0.00 C ATOM 0 H VAL A 62 72.128 -1.691 2.327 1.00 0.00 H new ATOM 0 HA VAL A 62 72.641 -4.611 2.413 1.00 0.00 H new ATOM 0 HB VAL A 62 74.326 -2.223 1.683 1.00 0.00 H new ATOM 0 HG11 VAL A 62 76.108 -3.788 1.210 1.00 0.00 H new ATOM 0 HG12 VAL A 62 75.651 -3.739 2.930 1.00 0.00 H new ATOM 0 HG13 VAL A 62 75.122 -5.096 1.907 1.00 0.00 H new ATOM 0 HG21 VAL A 62 74.530 -3.331 -0.517 1.00 0.00 H new ATOM 0 HG22 VAL A 62 73.388 -4.582 0.028 1.00 0.00 H new ATOM 0 HG23 VAL A 62 72.851 -2.892 -0.123 1.00 0.00 H new ATOM 1066 N CYS A 63 73.046 -4.332 4.860 1.00 0.00 N ATOM 1067 CA CYS A 63 73.294 -4.207 6.293 1.00 0.00 C ATOM 1068 C CYS A 63 74.781 -4.027 6.625 1.00 0.00 C ATOM 1069 O CYS A 63 75.626 -4.170 5.769 1.00 0.00 O ATOM 1070 CB CYS A 63 72.759 -5.432 7.021 1.00 0.00 C ATOM 1071 SG CYS A 63 73.852 -6.890 6.959 1.00 0.00 S ATOM 0 H CYS A 63 72.660 -5.233 4.578 1.00 0.00 H new ATOM 0 HA CYS A 63 72.774 -3.309 6.626 1.00 0.00 H new ATOM 0 HB2 CYS A 63 72.583 -5.170 8.064 1.00 0.00 H new ATOM 0 HB3 CYS A 63 71.793 -5.700 6.593 1.00 0.00 H new ATOM 0 HG CYS A 63 74.940 -6.590 6.314 1.00 0.00 H new ATOM 1076 N ASP A 64 75.059 -3.786 7.905 1.00 0.00 N ATOM 1077 CA ASP A 64 76.432 -3.618 8.450 1.00 0.00 C ATOM 1078 C ASP A 64 77.322 -4.771 8.054 1.00 0.00 C ATOM 1079 O ASP A 64 78.456 -4.586 7.608 1.00 0.00 O ATOM 1080 CB ASP A 64 76.375 -3.580 9.987 1.00 0.00 C ATOM 1081 CG ASP A 64 77.756 -3.583 10.652 1.00 0.00 C ATOM 1082 OD1 ASP A 64 78.323 -2.505 10.899 1.00 0.00 O ATOM 1083 OD2 ASP A 64 78.290 -4.670 10.961 1.00 0.00 O ATOM 0 H ASP A 64 74.333 -3.698 8.616 1.00 0.00 H new ATOM 0 HA ASP A 64 76.836 -2.689 8.047 1.00 0.00 H new ATOM 0 HB2 ASP A 64 75.832 -2.688 10.300 1.00 0.00 H new ATOM 0 HB3 ASP A 64 75.808 -4.440 10.343 1.00 0.00 H new ATOM 1088 N LYS A 65 76.786 -5.950 8.202 1.00 0.00 N ATOM 1089 CA LYS A 65 77.507 -7.168 7.950 1.00 0.00 C ATOM 1090 C LYS A 65 77.912 -7.233 6.494 1.00 0.00 C ATOM 1091 O LYS A 65 79.076 -7.482 6.170 1.00 0.00 O ATOM 1092 CB LYS A 65 76.628 -8.348 8.322 1.00 0.00 C ATOM 1093 CG LYS A 65 76.163 -8.274 9.757 1.00 0.00 C ATOM 1094 CD LYS A 65 75.223 -9.382 10.108 1.00 0.00 C ATOM 1095 CE LYS A 65 74.802 -9.268 11.555 1.00 0.00 C ATOM 1096 NZ LYS A 65 73.862 -10.333 11.952 1.00 0.00 N ATOM 0 H LYS A 65 75.823 -6.095 8.505 1.00 0.00 H new ATOM 0 HA LYS A 65 78.414 -7.198 8.555 1.00 0.00 H new ATOM 0 HB2 LYS A 65 75.762 -8.378 7.661 1.00 0.00 H new ATOM 0 HB3 LYS A 65 77.180 -9.275 8.167 1.00 0.00 H new ATOM 0 HG2 LYS A 65 77.028 -8.311 10.419 1.00 0.00 H new ATOM 0 HG3 LYS A 65 75.672 -7.316 9.928 1.00 0.00 H new ATOM 0 HD2 LYS A 65 74.346 -9.343 9.462 1.00 0.00 H new ATOM 0 HD3 LYS A 65 75.704 -10.345 9.936 1.00 0.00 H new ATOM 0 HE2 LYS A 65 75.685 -9.311 12.192 1.00 0.00 H new ATOM 0 HE3 LYS A 65 74.337 -8.296 11.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 73.603 -10.212 12.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 73.006 -10.278 11.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 74.313 -11.261 11.821 1.00 0.00 H new