USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 473 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 55 THR OG1 : rot -66:sc= 1.14 USER MOD Set 1.2: A 60 GLN :FLIP amide:sc= -1.93 F(o=-2.4!,f=-0.79) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 TYR OH : rot 118:sc= -1.97 USER MOD Single : A 30 ASN : amide:sc= -0.4 X(o=-0.4,f=-0.059) USER MOD Single : A 31 THR OG1 : rot -60:sc= 0.556 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -51:sc= 0.316 USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 50:sc= 1.14 USER MOD Single : A 37 ASN : amide:sc= -0.0986 K(o=-0.099,f=-1.7!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -128:sc= -0.282 (180deg=-1.3!) USER MOD Single : A 48 LYS NZ :NH3+ -151:sc= -0.0896 (180deg=-0.475) USER MOD Single : A 62 HIS : no HD1:sc= -9.58! C(o=-9.6!,f=-12!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 68 HIS :FLIP no HE2:sc= 0.134 F(o=-0.64,f=0.13) USER MOD ----------------------------------------------------------------- ATOM 176 N CYS A 12 -0.963 -9.435 -6.144 1.00 0.00 N ATOM 177 CA CYS A 12 -0.220 -9.472 -7.400 1.00 0.00 C ATOM 178 C CYS A 12 0.863 -10.543 -7.341 1.00 0.00 C ATOM 179 O CYS A 12 1.096 -11.154 -6.298 1.00 0.00 O ATOM 180 CB CYS A 12 0.450 -8.125 -7.670 1.00 0.00 C ATOM 181 SG CYS A 12 -0.803 -6.891 -8.103 1.00 0.00 S ATOM 0 HA CYS A 12 -0.927 -9.697 -8.198 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.003 -7.801 -6.789 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.172 -8.224 -8.481 1.00 0.00 H new ATOM 186 N PHE A 13 1.533 -10.749 -8.469 1.00 0.00 N ATOM 187 CA PHE A 13 2.607 -11.734 -8.536 1.00 0.00 C ATOM 188 C PHE A 13 3.939 -11.055 -8.250 1.00 0.00 C ATOM 189 O PHE A 13 4.762 -11.553 -7.482 1.00 0.00 O ATOM 190 CB PHE A 13 2.664 -12.374 -9.927 1.00 0.00 C ATOM 191 CG PHE A 13 3.005 -13.841 -9.801 1.00 0.00 C ATOM 192 CD1 PHE A 13 2.096 -14.722 -9.204 1.00 0.00 C ATOM 193 CD2 PHE A 13 4.230 -14.319 -10.281 1.00 0.00 C ATOM 194 CE1 PHE A 13 2.411 -16.081 -9.088 1.00 0.00 C ATOM 195 CE2 PHE A 13 4.546 -15.678 -10.165 1.00 0.00 C ATOM 196 CZ PHE A 13 3.637 -16.559 -9.568 1.00 0.00 C ATOM 0 H PHE A 13 1.354 -10.253 -9.342 1.00 0.00 H new ATOM 0 HA PHE A 13 2.413 -12.509 -7.794 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.705 -12.256 -10.431 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.411 -11.869 -10.540 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.151 -14.353 -8.833 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.932 -13.639 -10.741 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.709 -16.761 -8.628 1.00 0.00 H new ATOM 0 HE2 PHE A 13 5.491 -16.046 -10.536 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.881 -17.607 -9.477 1.00 0.00 H new ATOM 206 N SER A 14 4.134 -9.904 -8.884 1.00 0.00 N ATOM 207 CA SER A 14 5.362 -9.141 -8.707 1.00 0.00 C ATOM 208 C SER A 14 5.055 -7.798 -8.053 1.00 0.00 C ATOM 209 O SER A 14 4.278 -7.000 -8.579 1.00 0.00 O ATOM 210 CB SER A 14 6.028 -8.892 -10.056 1.00 0.00 C ATOM 211 OG SER A 14 6.903 -9.972 -10.357 1.00 0.00 O ATOM 0 H SER A 14 3.460 -9.481 -9.522 1.00 0.00 H new ATOM 0 HA SER A 14 6.033 -9.716 -8.069 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.272 -8.794 -10.835 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.584 -7.955 -10.032 1.00 0.00 H new ATOM 0 HG SER A 14 7.331 -9.814 -11.225 1.00 0.00 H new ATOM 217 N PHE A 15 5.667 -7.557 -6.898 1.00 0.00 N ATOM 218 CA PHE A 15 5.442 -6.304 -6.180 1.00 0.00 C ATOM 219 C PHE A 15 6.538 -5.300 -6.523 1.00 0.00 C ATOM 220 O PHE A 15 7.406 -5.570 -7.354 1.00 0.00 O ATOM 221 CB PHE A 15 5.429 -6.549 -4.661 1.00 0.00 C ATOM 222 CG PHE A 15 4.096 -7.134 -4.196 1.00 0.00 C ATOM 223 CD1 PHE A 15 3.283 -7.890 -5.062 1.00 0.00 C ATOM 224 CD2 PHE A 15 3.685 -6.926 -2.874 1.00 0.00 C ATOM 225 CE1 PHE A 15 2.075 -8.424 -4.606 1.00 0.00 C ATOM 226 CE2 PHE A 15 2.476 -7.464 -2.418 1.00 0.00 C ATOM 227 CZ PHE A 15 1.671 -8.213 -3.284 1.00 0.00 C ATOM 0 H PHE A 15 6.314 -8.201 -6.443 1.00 0.00 H new ATOM 0 HA PHE A 15 4.475 -5.903 -6.483 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.238 -7.229 -4.395 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.617 -5.611 -4.139 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.594 -8.058 -6.082 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.303 -6.348 -2.203 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.453 -9.000 -5.275 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.164 -7.301 -1.397 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.738 -8.628 -2.931 1.00 0.00 H new ATOM 237 N ALA A 16 6.493 -4.137 -5.879 1.00 0.00 N ATOM 238 CA ALA A 16 7.490 -3.099 -6.132 1.00 0.00 C ATOM 239 C ALA A 16 8.642 -3.200 -5.130 1.00 0.00 C ATOM 240 O ALA A 16 9.088 -2.201 -4.565 1.00 0.00 O ATOM 241 CB ALA A 16 6.852 -1.711 -6.031 1.00 0.00 C ATOM 0 H ALA A 16 5.786 -3.890 -5.186 1.00 0.00 H new ATOM 0 HA ALA A 16 7.880 -3.246 -7.139 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.607 -0.949 -6.222 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.053 -1.623 -6.768 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.440 -1.572 -5.031 1.00 0.00 H new ATOM 247 N GLU A 17 9.127 -4.422 -4.920 1.00 0.00 N ATOM 248 CA GLU A 17 10.229 -4.645 -3.989 1.00 0.00 C ATOM 249 C GLU A 17 11.483 -3.893 -4.442 1.00 0.00 C ATOM 250 O GLU A 17 12.349 -3.566 -3.632 1.00 0.00 O ATOM 251 CB GLU A 17 10.553 -6.136 -3.888 1.00 0.00 C ATOM 252 CG GLU A 17 10.805 -6.702 -5.287 1.00 0.00 C ATOM 253 CD GLU A 17 11.726 -7.912 -5.188 1.00 0.00 C ATOM 254 OE1 GLU A 17 12.928 -7.714 -5.112 1.00 0.00 O ATOM 255 OE2 GLU A 17 11.217 -9.021 -5.189 1.00 0.00 O ATOM 0 H GLU A 17 8.778 -5.265 -5.377 1.00 0.00 H new ATOM 0 HA GLU A 17 9.918 -4.273 -3.013 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.431 -6.286 -3.260 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.728 -6.667 -3.413 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.861 -6.987 -5.751 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.255 -5.940 -5.923 1.00 0.00 H new ATOM 262 N GLN A 18 11.571 -3.623 -5.746 1.00 0.00 N ATOM 263 CA GLN A 18 12.726 -2.911 -6.294 1.00 0.00 C ATOM 264 C GLN A 18 12.891 -1.550 -5.621 1.00 0.00 C ATOM 265 O GLN A 18 12.134 -1.192 -4.719 1.00 0.00 O ATOM 266 CB GLN A 18 12.559 -2.703 -7.801 1.00 0.00 C ATOM 267 CG GLN A 18 12.679 -4.050 -8.518 1.00 0.00 C ATOM 268 CD GLN A 18 12.288 -3.882 -9.982 1.00 0.00 C ATOM 269 OE1 GLN A 18 11.195 -4.278 -10.389 1.00 0.00 O ATOM 270 NE2 GLN A 18 13.123 -3.313 -10.808 1.00 0.00 N ATOM 0 H GLN A 18 10.865 -3.883 -6.435 1.00 0.00 H new ATOM 0 HA GLN A 18 13.612 -3.517 -6.104 1.00 0.00 H new ATOM 0 HB2 GLN A 18 11.589 -2.252 -8.011 1.00 0.00 H new ATOM 0 HB3 GLN A 18 13.318 -2.013 -8.170 1.00 0.00 H new ATOM 0 HG2 GLN A 18 13.700 -4.424 -8.444 1.00 0.00 H new ATOM 0 HG3 GLN A 18 12.034 -4.787 -8.040 1.00 0.00 H new ATOM 0 HE21 GLN A 18 14.028 -2.985 -10.472 1.00 0.00 H new ATOM 0 HE22 GLN A 18 12.870 -3.197 -11.789 1.00 0.00 H new ATOM 279 N GLU A 19 13.894 -0.800 -6.067 1.00 0.00 N ATOM 280 CA GLU A 19 14.156 0.519 -5.500 1.00 0.00 C ATOM 281 C GLU A 19 13.671 1.616 -6.444 1.00 0.00 C ATOM 282 O GLU A 19 14.280 2.683 -6.546 1.00 0.00 O ATOM 283 CB GLU A 19 15.654 0.703 -5.247 1.00 0.00 C ATOM 284 CG GLU A 19 16.109 -0.258 -4.148 1.00 0.00 C ATOM 285 CD GLU A 19 17.589 -0.037 -3.858 1.00 0.00 C ATOM 286 OE1 GLU A 19 18.377 -0.140 -4.784 1.00 0.00 O ATOM 287 OE2 GLU A 19 17.915 0.231 -2.713 1.00 0.00 O ATOM 0 H GLU A 19 14.533 -1.079 -6.812 1.00 0.00 H new ATOM 0 HA GLU A 19 13.616 0.592 -4.556 1.00 0.00 H new ATOM 0 HB2 GLU A 19 16.214 0.515 -6.163 1.00 0.00 H new ATOM 0 HB3 GLU A 19 15.860 1.732 -4.953 1.00 0.00 H new ATOM 0 HG2 GLU A 19 15.523 -0.096 -3.244 1.00 0.00 H new ATOM 0 HG3 GLU A 19 15.939 -1.289 -4.458 1.00 0.00 H new ATOM 294 N ILE A 20 12.566 1.343 -7.141 1.00 0.00 N ATOM 295 CA ILE A 20 12.001 2.317 -8.087 1.00 0.00 C ATOM 296 C ILE A 20 11.832 3.701 -7.418 1.00 0.00 C ATOM 297 O ILE A 20 11.325 3.786 -6.300 1.00 0.00 O ATOM 298 CB ILE A 20 10.641 1.831 -8.642 1.00 0.00 C ATOM 299 CG1 ILE A 20 9.524 1.941 -7.580 1.00 0.00 C ATOM 300 CG2 ILE A 20 10.764 0.376 -9.105 1.00 0.00 C ATOM 301 CD1 ILE A 20 9.851 1.080 -6.357 1.00 0.00 C ATOM 0 H ILE A 20 12.047 0.467 -7.072 1.00 0.00 H new ATOM 0 HA ILE A 20 12.701 2.411 -8.918 1.00 0.00 H new ATOM 0 HB ILE A 20 10.373 2.470 -9.484 1.00 0.00 H new ATOM 0 HG12 ILE A 20 9.405 2.981 -7.277 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.574 1.624 -8.010 1.00 0.00 H new ATOM 0 HG21 ILE A 20 9.805 0.036 -9.495 1.00 0.00 H new ATOM 0 HG22 ILE A 20 11.520 0.306 -9.887 1.00 0.00 H new ATOM 0 HG23 ILE A 20 11.055 -0.251 -8.262 1.00 0.00 H new ATOM 0 HD11 ILE A 20 9.051 1.173 -5.622 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.946 0.037 -6.661 1.00 0.00 H new ATOM 0 HD13 ILE A 20 10.789 1.416 -5.916 1.00 0.00 H new ATOM 313 N PRO A 21 12.253 4.798 -8.077 1.00 0.00 N ATOM 314 CA PRO A 21 12.129 6.146 -7.496 1.00 0.00 C ATOM 315 C PRO A 21 10.778 6.793 -7.792 1.00 0.00 C ATOM 316 O PRO A 21 9.981 6.271 -8.571 1.00 0.00 O ATOM 317 CB PRO A 21 13.243 6.903 -8.208 1.00 0.00 C ATOM 318 CG PRO A 21 13.511 6.174 -9.523 1.00 0.00 C ATOM 319 CD PRO A 21 12.874 4.785 -9.422 1.00 0.00 C ATOM 0 HA PRO A 21 12.201 6.140 -6.408 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.949 7.936 -8.393 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.143 6.932 -7.593 1.00 0.00 H new ATOM 0 HG2 PRO A 21 13.089 6.729 -10.361 1.00 0.00 H new ATOM 0 HG3 PRO A 21 14.583 6.091 -9.703 1.00 0.00 H new ATOM 0 HD2 PRO A 21 12.134 4.623 -10.206 1.00 0.00 H new ATOM 0 HD3 PRO A 21 13.617 3.993 -9.516 1.00 0.00 H new ATOM 327 N LEU A 22 10.539 7.945 -7.172 1.00 0.00 N ATOM 328 CA LEU A 22 9.289 8.669 -7.387 1.00 0.00 C ATOM 329 C LEU A 22 9.152 9.075 -8.854 1.00 0.00 C ATOM 330 O LEU A 22 8.048 9.291 -9.346 1.00 0.00 O ATOM 331 CB LEU A 22 9.228 9.924 -6.513 1.00 0.00 C ATOM 332 CG LEU A 22 8.792 9.699 -5.061 1.00 0.00 C ATOM 333 CD1 LEU A 22 7.399 9.065 -5.038 1.00 0.00 C ATOM 334 CD2 LEU A 22 9.783 8.771 -4.360 1.00 0.00 C ATOM 0 H LEU A 22 11.186 8.394 -6.524 1.00 0.00 H new ATOM 0 HA LEU A 22 8.470 8.004 -7.114 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.213 10.391 -6.510 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.541 10.633 -6.974 1.00 0.00 H new ATOM 0 HG LEU A 22 8.767 10.657 -4.542 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.089 8.905 -4.005 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.689 9.729 -5.531 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.426 8.109 -5.561 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.468 8.615 -3.328 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.814 7.813 -4.879 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.775 9.222 -4.372 1.00 0.00 H new ATOM 346 N ARG A 23 10.279 9.165 -9.556 1.00 0.00 N ATOM 347 CA ARG A 23 10.247 9.530 -10.968 1.00 0.00 C ATOM 348 C ARG A 23 9.462 8.490 -11.778 1.00 0.00 C ATOM 349 O ARG A 23 9.022 8.763 -12.894 1.00 0.00 O ATOM 350 CB ARG A 23 11.667 9.626 -11.529 1.00 0.00 C ATOM 351 CG ARG A 23 12.324 10.917 -11.035 1.00 0.00 C ATOM 352 CD ARG A 23 13.264 11.457 -12.113 1.00 0.00 C ATOM 353 NE ARG A 23 13.303 12.922 -12.078 1.00 0.00 N ATOM 354 CZ ARG A 23 13.760 13.648 -13.109 1.00 0.00 C ATOM 355 NH1 ARG A 23 14.196 13.074 -14.205 1.00 0.00 N ATOM 356 NH2 ARG A 23 13.770 14.950 -13.020 1.00 0.00 N ATOM 0 H ARG A 23 11.211 8.993 -9.178 1.00 0.00 H new ATOM 0 HA ARG A 23 9.756 10.500 -11.050 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.253 8.763 -11.213 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.641 9.612 -12.619 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.561 11.658 -10.799 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.879 10.727 -10.116 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.267 11.058 -11.962 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.931 11.120 -13.095 1.00 0.00 H new ATOM 0 HE ARG A 23 12.972 13.405 -11.243 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.192 12.057 -14.285 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.539 13.645 -14.978 1.00 0.00 H new ATOM 0 HH21 ARG A 23 13.432 15.406 -12.172 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.115 15.512 -13.798 1.00 0.00 H new ATOM 370 N ALA A 24 9.294 7.292 -11.206 1.00 0.00 N ATOM 371 CA ALA A 24 8.568 6.225 -11.888 1.00 0.00 C ATOM 372 C ALA A 24 7.176 6.033 -11.278 1.00 0.00 C ATOM 373 O ALA A 24 6.249 5.581 -11.950 1.00 0.00 O ATOM 374 CB ALA A 24 9.343 4.908 -11.785 1.00 0.00 C ATOM 0 H ALA A 24 9.648 7.043 -10.283 1.00 0.00 H new ATOM 0 HA ALA A 24 8.462 6.510 -12.935 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.791 4.120 -12.298 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.323 5.025 -12.248 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.468 4.640 -10.736 1.00 0.00 H new ATOM 380 N ILE A 25 7.043 6.373 -9.997 1.00 0.00 N ATOM 381 CA ILE A 25 5.765 6.227 -9.304 1.00 0.00 C ATOM 382 C ILE A 25 5.077 7.586 -9.173 1.00 0.00 C ATOM 383 O ILE A 25 5.704 8.630 -9.321 1.00 0.00 O ATOM 384 CB ILE A 25 5.977 5.618 -7.911 1.00 0.00 C ATOM 385 CG1 ILE A 25 6.879 4.378 -8.020 1.00 0.00 C ATOM 386 CG2 ILE A 25 4.628 5.207 -7.324 1.00 0.00 C ATOM 387 CD1 ILE A 25 7.177 3.824 -6.621 1.00 0.00 C ATOM 0 H ILE A 25 7.798 6.748 -9.422 1.00 0.00 H new ATOM 0 HA ILE A 25 5.131 5.560 -9.888 1.00 0.00 H new ATOM 0 HB ILE A 25 6.450 6.357 -7.264 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.391 3.615 -8.626 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.810 4.638 -8.524 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.778 4.774 -6.335 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.984 6.083 -7.243 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.157 4.470 -7.975 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.817 2.945 -6.706 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.684 4.586 -6.028 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.243 3.547 -6.133 1.00 0.00 H new ATOM 399 N LEU A 26 3.772 7.566 -8.921 1.00 0.00 N ATOM 400 CA LEU A 26 3.015 8.811 -8.803 1.00 0.00 C ATOM 401 C LEU A 26 2.237 8.889 -7.490 1.00 0.00 C ATOM 402 O LEU A 26 2.146 9.949 -6.872 1.00 0.00 O ATOM 403 CB LEU A 26 2.030 8.936 -9.961 1.00 0.00 C ATOM 404 CG LEU A 26 2.671 9.222 -11.318 1.00 0.00 C ATOM 405 CD1 LEU A 26 1.586 9.251 -12.391 1.00 0.00 C ATOM 406 CD2 LEU A 26 3.377 10.579 -11.272 1.00 0.00 C ATOM 0 H LEU A 26 3.222 6.716 -8.796 1.00 0.00 H new ATOM 0 HA LEU A 26 3.738 9.627 -8.825 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.456 8.012 -10.033 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.323 9.733 -9.734 1.00 0.00 H new ATOM 0 HG LEU A 26 3.397 8.443 -11.551 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.039 9.455 -13.361 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.080 8.286 -12.423 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.863 10.033 -12.157 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.835 10.784 -12.240 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.651 11.359 -11.041 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.148 10.562 -10.502 1.00 0.00 H new ATOM 418 N CYS A 27 1.657 7.766 -7.086 1.00 0.00 N ATOM 419 CA CYS A 27 0.861 7.735 -5.856 1.00 0.00 C ATOM 420 C CYS A 27 0.791 6.304 -5.313 1.00 0.00 C ATOM 421 O CYS A 27 0.956 5.338 -6.055 1.00 0.00 O ATOM 422 CB CYS A 27 -0.559 8.267 -6.174 1.00 0.00 C ATOM 423 SG CYS A 27 -1.717 7.990 -4.811 1.00 0.00 S ATOM 0 H CYS A 27 1.718 6.876 -7.580 1.00 0.00 H new ATOM 0 HA CYS A 27 1.323 8.363 -5.095 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.505 9.334 -6.391 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.935 7.778 -7.073 1.00 0.00 H new ATOM 428 N TYR A 28 0.524 6.178 -4.008 1.00 0.00 N ATOM 429 CA TYR A 28 0.413 4.857 -3.396 1.00 0.00 C ATOM 430 C TYR A 28 -0.923 4.709 -2.659 1.00 0.00 C ATOM 431 O TYR A 28 -1.538 5.692 -2.249 1.00 0.00 O ATOM 432 CB TYR A 28 1.623 4.567 -2.472 1.00 0.00 C ATOM 433 CG TYR A 28 1.331 4.797 -0.996 1.00 0.00 C ATOM 434 CD1 TYR A 28 0.747 5.996 -0.567 1.00 0.00 C ATOM 435 CD2 TYR A 28 1.656 3.802 -0.065 1.00 0.00 C ATOM 436 CE1 TYR A 28 0.487 6.197 0.795 1.00 0.00 C ATOM 437 CE2 TYR A 28 1.398 4.003 1.297 1.00 0.00 C ATOM 438 CZ TYR A 28 0.813 5.201 1.727 1.00 0.00 C ATOM 439 OH TYR A 28 0.556 5.400 3.068 1.00 0.00 O ATOM 0 H TYR A 28 0.384 6.961 -3.369 1.00 0.00 H new ATOM 0 HA TYR A 28 0.431 4.109 -4.188 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.939 3.534 -2.615 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.458 5.200 -2.772 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.498 6.764 -1.285 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.106 2.878 -0.398 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.035 7.120 1.127 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.650 3.236 2.014 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.083 4.727 3.382 1.00 0.00 H new ATOM 449 N ARG A 29 -1.348 3.463 -2.496 1.00 0.00 N ATOM 450 CA ARG A 29 -2.604 3.179 -1.802 1.00 0.00 C ATOM 451 C ARG A 29 -2.649 1.721 -1.351 1.00 0.00 C ATOM 452 O ARG A 29 -2.212 0.821 -2.068 1.00 0.00 O ATOM 453 CB ARG A 29 -3.812 3.464 -2.706 1.00 0.00 C ATOM 454 CG ARG A 29 -3.586 2.856 -4.096 1.00 0.00 C ATOM 455 CD ARG A 29 -4.870 2.181 -4.592 1.00 0.00 C ATOM 456 NE ARG A 29 -5.984 3.136 -4.626 1.00 0.00 N ATOM 457 CZ ARG A 29 -6.933 3.185 -3.677 1.00 0.00 C ATOM 458 NH1 ARG A 29 -6.908 2.394 -2.632 1.00 0.00 N ATOM 459 NH2 ARG A 29 -7.903 4.049 -3.794 1.00 0.00 N ATOM 0 H ARG A 29 -0.850 2.638 -2.830 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.652 3.832 -0.930 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -4.715 3.047 -2.261 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -3.966 4.540 -2.792 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.281 3.634 -4.796 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.776 2.128 -4.056 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.708 1.770 -5.588 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -5.122 1.345 -3.939 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.040 3.792 -5.405 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.153 1.717 -2.523 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.644 2.455 -1.928 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.934 4.676 -4.598 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.631 4.098 -3.081 1.00 0.00 H new ATOM 473 N ASN A 30 -3.190 1.498 -0.155 1.00 0.00 N ATOM 474 CA ASN A 30 -3.297 0.142 0.381 1.00 0.00 C ATOM 475 C ASN A 30 -4.364 -0.639 -0.378 1.00 0.00 C ATOM 476 O ASN A 30 -5.151 -0.064 -1.130 1.00 0.00 O ATOM 477 CB ASN A 30 -3.667 0.179 1.865 1.00 0.00 C ATOM 478 CG ASN A 30 -2.398 0.273 2.705 1.00 0.00 C ATOM 479 OD1 ASN A 30 -1.421 -0.430 2.448 1.00 0.00 O ATOM 480 ND2 ASN A 30 -2.353 1.111 3.706 1.00 0.00 N ATOM 0 H ASN A 30 -3.557 2.228 0.455 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.330 -0.347 0.263 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -4.314 1.033 2.068 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.227 -0.717 2.133 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.509 1.182 4.274 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.162 1.694 3.920 1.00 0.00 H new ATOM 487 N THR A 31 -4.388 -1.957 -0.179 1.00 0.00 N ATOM 488 CA THR A 31 -5.374 -2.790 -0.863 1.00 0.00 C ATOM 489 C THR A 31 -6.058 -3.746 0.118 1.00 0.00 C ATOM 490 O THR A 31 -6.024 -4.968 -0.046 1.00 0.00 O ATOM 491 CB THR A 31 -4.711 -3.596 -1.989 1.00 0.00 C ATOM 492 OG1 THR A 31 -5.694 -4.384 -2.645 1.00 0.00 O ATOM 493 CG2 THR A 31 -3.620 -4.510 -1.421 1.00 0.00 C ATOM 0 H THR A 31 -3.750 -2.461 0.437 1.00 0.00 H new ATOM 0 HA THR A 31 -6.127 -2.129 -1.292 1.00 0.00 H new ATOM 0 HB THR A 31 -4.256 -2.904 -2.698 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.108 -4.994 -2.000 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.160 -5.075 -2.232 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.862 -3.906 -0.924 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.062 -5.201 -0.703 1.00 0.00 H new ATOM 501 N SER A 32 -6.699 -3.170 1.137 1.00 0.00 N ATOM 502 CA SER A 32 -7.415 -3.964 2.141 1.00 0.00 C ATOM 503 C SER A 32 -6.536 -5.070 2.719 1.00 0.00 C ATOM 504 O SER A 32 -5.378 -5.234 2.337 1.00 0.00 O ATOM 505 CB SER A 32 -8.647 -4.615 1.514 1.00 0.00 C ATOM 506 OG SER A 32 -9.720 -3.685 1.507 1.00 0.00 O ATOM 0 H SER A 32 -6.738 -2.162 1.290 1.00 0.00 H new ATOM 0 HA SER A 32 -7.703 -3.283 2.942 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.424 -4.937 0.497 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.927 -5.506 2.076 1.00 0.00 H new ATOM 0 HG SER A 32 -10.510 -4.101 1.104 1.00 0.00 H new ATOM 512 N SER A 33 -7.121 -5.845 3.629 1.00 0.00 N ATOM 513 CA SER A 33 -6.407 -6.960 4.241 1.00 0.00 C ATOM 514 C SER A 33 -6.815 -8.275 3.569 1.00 0.00 C ATOM 515 O SER A 33 -6.720 -9.348 4.165 1.00 0.00 O ATOM 516 CB SER A 33 -6.721 -7.044 5.734 1.00 0.00 C ATOM 517 OG SER A 33 -5.770 -7.891 6.367 1.00 0.00 O ATOM 0 H SER A 33 -8.079 -5.722 3.956 1.00 0.00 H new ATOM 0 HA SER A 33 -5.338 -6.794 4.109 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.693 -6.050 6.180 1.00 0.00 H new ATOM 0 HB3 SER A 33 -7.728 -7.433 5.884 1.00 0.00 H new ATOM 0 HG SER A 33 -5.718 -8.742 5.884 1.00 0.00 H new ATOM 523 N ILE A 34 -7.272 -8.175 2.317 1.00 0.00 N ATOM 524 CA ILE A 34 -7.697 -9.350 1.560 1.00 0.00 C ATOM 525 C ILE A 34 -6.544 -10.338 1.424 1.00 0.00 C ATOM 526 O ILE A 34 -6.718 -11.547 1.574 1.00 0.00 O ATOM 527 CB ILE A 34 -8.185 -8.924 0.161 1.00 0.00 C ATOM 528 CG1 ILE A 34 -8.598 -10.148 -0.669 1.00 0.00 C ATOM 529 CG2 ILE A 34 -7.071 -8.179 -0.580 1.00 0.00 C ATOM 530 CD1 ILE A 34 -10.026 -10.548 -0.308 1.00 0.00 C ATOM 0 H ILE A 34 -7.356 -7.294 1.810 1.00 0.00 H new ATOM 0 HA ILE A 34 -8.514 -9.834 2.095 1.00 0.00 H new ATOM 0 HB ILE A 34 -9.048 -8.271 0.291 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -8.531 -9.919 -1.733 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -7.917 -10.977 -0.478 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.426 -7.882 -1.567 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.788 -7.291 -0.014 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.205 -8.832 -0.687 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -10.320 -11.417 -0.897 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -10.078 -10.794 0.753 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -10.701 -9.719 -0.522 1.00 0.00 H new ATOM 542 N CYS A 35 -5.370 -9.807 1.123 1.00 0.00 N ATOM 543 CA CYS A 35 -4.189 -10.644 0.946 1.00 0.00 C ATOM 544 C CYS A 35 -3.906 -11.470 2.202 1.00 0.00 C ATOM 545 O CYS A 35 -4.253 -12.649 2.271 1.00 0.00 O ATOM 546 CB CYS A 35 -2.976 -9.780 0.598 1.00 0.00 C ATOM 547 SG CYS A 35 -2.995 -9.382 -1.169 1.00 0.00 S ATOM 0 H CYS A 35 -5.207 -8.808 0.996 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.383 -11.333 0.124 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.990 -8.863 1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.057 -10.308 0.852 1.00 0.00 H new ATOM 0 HG CYS A 35 -1.964 -8.646 -1.459 1.00 0.00 H new ATOM 552 N SER A 36 -3.278 -10.847 3.197 1.00 0.00 N ATOM 553 CA SER A 36 -2.967 -11.554 4.439 1.00 0.00 C ATOM 554 C SER A 36 -2.283 -10.625 5.443 1.00 0.00 C ATOM 555 O SER A 36 -2.907 -10.148 6.392 1.00 0.00 O ATOM 556 CB SER A 36 -2.060 -12.758 4.164 1.00 0.00 C ATOM 557 OG SER A 36 -2.863 -13.904 3.914 1.00 0.00 O ATOM 0 H SER A 36 -2.979 -9.872 3.171 1.00 0.00 H new ATOM 0 HA SER A 36 -3.909 -11.902 4.863 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.418 -12.556 3.307 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.406 -12.937 5.017 1.00 0.00 H new ATOM 0 HG SER A 36 -3.541 -13.688 3.241 1.00 0.00 H new ATOM 563 N ASN A 37 -0.990 -10.380 5.233 1.00 0.00 N ATOM 564 CA ASN A 37 -0.233 -9.517 6.134 1.00 0.00 C ATOM 565 C ASN A 37 -0.416 -8.049 5.760 1.00 0.00 C ATOM 566 O ASN A 37 -1.095 -7.297 6.459 1.00 0.00 O ATOM 567 CB ASN A 37 1.257 -9.864 6.083 1.00 0.00 C ATOM 568 CG ASN A 37 1.508 -11.149 6.864 1.00 0.00 C ATOM 569 OD1 ASN A 37 0.833 -11.421 7.858 1.00 0.00 O ATOM 570 ND2 ASN A 37 2.447 -11.965 6.470 1.00 0.00 N ATOM 0 H ASN A 37 -0.451 -10.763 4.456 1.00 0.00 H new ATOM 0 HA ASN A 37 -0.610 -9.679 7.144 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.577 -9.987 5.048 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.845 -9.049 6.505 1.00 0.00 H new ATOM 0 HD21 ASN A 37 2.622 -12.828 6.985 1.00 0.00 H new ATOM 0 HD22 ASN A 37 3.006 -11.740 5.647 1.00 0.00 H new ATOM 577 N GLU A 38 0.201 -7.648 4.653 1.00 0.00 N ATOM 578 CA GLU A 38 0.102 -6.265 4.199 1.00 0.00 C ATOM 579 C GLU A 38 -0.097 -6.205 2.689 1.00 0.00 C ATOM 580 O GLU A 38 0.673 -6.781 1.921 1.00 0.00 O ATOM 581 CB GLU A 38 1.372 -5.493 4.564 1.00 0.00 C ATOM 582 CG GLU A 38 1.239 -4.924 5.980 1.00 0.00 C ATOM 583 CD GLU A 38 2.585 -5.004 6.695 1.00 0.00 C ATOM 584 OE1 GLU A 38 3.597 -4.854 6.030 1.00 0.00 O ATOM 585 OE2 GLU A 38 2.584 -5.216 7.897 1.00 0.00 O ATOM 0 H GLU A 38 0.769 -8.253 4.060 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.758 -5.812 4.693 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.239 -6.151 4.506 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.536 -4.685 3.851 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.901 -3.889 5.936 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.487 -5.482 6.537 1.00 0.00 H new ATOM 592 N GLY A 39 -1.141 -5.494 2.274 1.00 0.00 N ATOM 593 CA GLY A 39 -1.439 -5.352 0.853 1.00 0.00 C ATOM 594 C GLY A 39 -1.359 -3.888 0.436 1.00 0.00 C ATOM 595 O GLY A 39 -2.177 -3.065 0.849 1.00 0.00 O ATOM 0 H GLY A 39 -1.790 -5.011 2.895 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.735 -5.943 0.267 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.435 -5.742 0.643 1.00 0.00 H new ATOM 599 N LEU A 40 -0.359 -3.568 -0.378 1.00 0.00 N ATOM 600 CA LEU A 40 -0.174 -2.194 -0.835 1.00 0.00 C ATOM 601 C LEU A 40 -0.144 -2.121 -2.358 1.00 0.00 C ATOM 602 O LEU A 40 0.155 -3.102 -3.039 1.00 0.00 O ATOM 603 CB LEU A 40 1.129 -1.627 -0.281 1.00 0.00 C ATOM 604 CG LEU A 40 1.457 -0.196 -0.710 1.00 0.00 C ATOM 605 CD1 LEU A 40 0.357 0.754 -0.222 1.00 0.00 C ATOM 606 CD2 LEU A 40 2.797 0.214 -0.098 1.00 0.00 C ATOM 0 H LEU A 40 0.329 -4.232 -0.732 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.017 -1.606 -0.471 1.00 0.00 H new ATOM 0 HB2 LEU A 40 1.086 -1.661 0.808 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.948 -2.277 -0.588 1.00 0.00 H new ATOM 0 HG LEU A 40 1.517 -0.144 -1.797 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.593 1.773 -0.529 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.598 0.457 -0.655 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.293 0.708 0.865 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.038 1.233 -0.399 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.732 0.163 0.989 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.578 -0.462 -0.447 1.00 0.00 H new ATOM 618 N ILE A 41 -0.459 -0.940 -2.879 1.00 0.00 N ATOM 619 CA ILE A 41 -0.469 -0.723 -4.321 1.00 0.00 C ATOM 620 C ILE A 41 0.023 0.693 -4.633 1.00 0.00 C ATOM 621 O ILE A 41 0.011 1.572 -3.772 1.00 0.00 O ATOM 622 CB ILE A 41 -1.888 -0.916 -4.880 1.00 0.00 C ATOM 623 CG1 ILE A 41 -2.338 -2.359 -4.626 1.00 0.00 C ATOM 624 CG2 ILE A 41 -1.908 -0.636 -6.389 1.00 0.00 C ATOM 625 CD1 ILE A 41 -3.783 -2.545 -5.102 1.00 0.00 C ATOM 0 H ILE A 41 -0.710 -0.120 -2.326 1.00 0.00 H new ATOM 0 HA ILE A 41 0.195 -1.449 -4.791 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.564 -0.221 -4.382 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.681 -3.052 -5.151 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.263 -2.591 -3.564 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.919 -0.776 -6.772 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.590 0.390 -6.573 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.230 -1.323 -6.895 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -4.097 -3.573 -4.919 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.436 -1.863 -4.557 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.845 -2.332 -6.169 1.00 0.00 H new ATOM 637 N PHE A 42 0.453 0.899 -5.874 1.00 0.00 N ATOM 638 CA PHE A 42 0.943 2.207 -6.289 1.00 0.00 C ATOM 639 C PHE A 42 0.379 2.595 -7.652 1.00 0.00 C ATOM 640 O PHE A 42 -0.364 1.840 -8.279 1.00 0.00 O ATOM 641 CB PHE A 42 2.466 2.209 -6.396 1.00 0.00 C ATOM 642 CG PHE A 42 3.102 2.295 -5.029 1.00 0.00 C ATOM 643 CD1 PHE A 42 3.168 1.162 -4.212 1.00 0.00 C ATOM 644 CD2 PHE A 42 3.663 3.504 -4.596 1.00 0.00 C ATOM 645 CE1 PHE A 42 3.797 1.237 -2.966 1.00 0.00 C ATOM 646 CE2 PHE A 42 4.286 3.579 -3.347 1.00 0.00 C ATOM 647 CZ PHE A 42 4.356 2.447 -2.535 1.00 0.00 C ATOM 0 H PHE A 42 0.472 0.185 -6.602 1.00 0.00 H new ATOM 0 HA PHE A 42 0.618 2.922 -5.533 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.800 1.303 -6.901 1.00 0.00 H new ATOM 0 HB3 PHE A 42 2.791 3.052 -7.006 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.734 0.230 -4.543 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.614 4.378 -5.228 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.852 0.362 -2.335 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.713 4.512 -3.011 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.842 2.504 -1.572 1.00 0.00 H new ATOM 657 N LYS A 43 0.765 3.785 -8.102 1.00 0.00 N ATOM 658 CA LYS A 43 0.327 4.295 -9.397 1.00 0.00 C ATOM 659 C LYS A 43 1.525 4.839 -10.160 1.00 0.00 C ATOM 660 O LYS A 43 2.361 5.538 -9.595 1.00 0.00 O ATOM 661 CB LYS A 43 -0.686 5.426 -9.221 1.00 0.00 C ATOM 662 CG LYS A 43 -1.421 5.670 -10.542 1.00 0.00 C ATOM 663 CD LYS A 43 -2.752 4.914 -10.537 1.00 0.00 C ATOM 664 CE LYS A 43 -3.554 5.285 -11.786 1.00 0.00 C ATOM 665 NZ LYS A 43 -4.930 4.723 -11.678 1.00 0.00 N ATOM 0 H LYS A 43 1.381 4.415 -7.588 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.138 3.476 -9.945 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.400 5.169 -8.438 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.178 6.336 -8.903 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.598 6.737 -10.680 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.806 5.338 -11.379 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.572 3.839 -10.513 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.320 5.162 -9.640 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.600 6.369 -11.893 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.060 4.897 -12.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.476 4.975 -12.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.877 3.688 -11.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.399 5.114 -10.836 1.00 0.00 H new ATOM 679 N LEU A 44 1.603 4.525 -11.446 1.00 0.00 N ATOM 680 CA LEU A 44 2.718 5.009 -12.260 1.00 0.00 C ATOM 681 C LEU A 44 2.203 5.885 -13.397 1.00 0.00 C ATOM 682 O LEU A 44 0.996 6.073 -13.559 1.00 0.00 O ATOM 683 CB LEU A 44 3.525 3.845 -12.852 1.00 0.00 C ATOM 684 CG LEU A 44 3.578 2.557 -12.015 1.00 0.00 C ATOM 685 CD1 LEU A 44 3.881 2.886 -10.547 1.00 0.00 C ATOM 686 CD2 LEU A 44 2.235 1.831 -12.112 1.00 0.00 C ATOM 0 H LEU A 44 0.924 3.949 -11.944 1.00 0.00 H new ATOM 0 HA LEU A 44 3.369 5.592 -11.609 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.107 3.601 -13.829 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.547 4.187 -13.019 1.00 0.00 H new ATOM 0 HG LEU A 44 4.371 1.916 -12.401 1.00 0.00 H new ATOM 0 HD11 LEU A 44 3.915 1.964 -9.967 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.843 3.393 -10.479 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.100 3.535 -10.151 1.00 0.00 H new ATOM 0 HD21 LEU A 44 2.272 0.917 -11.519 1.00 0.00 H new ATOM 0 HD22 LEU A 44 1.444 2.478 -11.734 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.032 1.580 -13.153 1.00 0.00 H new ATOM 698 N LYS A 45 3.133 6.423 -14.182 1.00 0.00 N ATOM 699 CA LYS A 45 2.766 7.284 -15.303 1.00 0.00 C ATOM 700 C LYS A 45 2.485 6.462 -16.560 1.00 0.00 C ATOM 701 O LYS A 45 1.778 6.913 -17.462 1.00 0.00 O ATOM 702 CB LYS A 45 3.884 8.284 -15.603 1.00 0.00 C ATOM 703 CG LYS A 45 4.209 9.085 -14.341 1.00 0.00 C ATOM 704 CD LYS A 45 5.703 9.418 -14.319 1.00 0.00 C ATOM 705 CE LYS A 45 5.927 10.711 -13.533 1.00 0.00 C ATOM 706 NZ LYS A 45 5.230 11.837 -14.216 1.00 0.00 N ATOM 0 H LYS A 45 4.136 6.280 -14.065 1.00 0.00 H new ATOM 0 HA LYS A 45 1.861 7.821 -15.018 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.773 7.757 -15.951 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.578 8.957 -16.404 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.621 10.002 -14.318 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.940 8.511 -13.454 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.262 8.601 -13.862 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.076 9.530 -15.337 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.551 10.600 -12.516 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.994 10.922 -13.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.898 12.621 -14.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.868 11.514 -15.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.437 12.163 -13.627 1.00 0.00 H new ATOM 720 N ARG A 46 3.038 5.249 -16.615 1.00 0.00 N ATOM 721 CA ARG A 46 2.830 4.376 -17.771 1.00 0.00 C ATOM 722 C ARG A 46 1.337 4.161 -18.038 1.00 0.00 C ATOM 723 O ARG A 46 0.937 3.830 -19.154 1.00 0.00 O ATOM 724 CB ARG A 46 3.492 3.017 -17.536 1.00 0.00 C ATOM 725 CG ARG A 46 3.846 2.379 -18.883 1.00 0.00 C ATOM 726 CD ARG A 46 3.769 0.852 -18.776 1.00 0.00 C ATOM 727 NE ARG A 46 5.095 0.254 -18.953 1.00 0.00 N ATOM 728 CZ ARG A 46 6.001 0.218 -17.965 1.00 0.00 C ATOM 729 NH1 ARG A 46 5.740 0.723 -16.783 1.00 0.00 N ATOM 730 NH2 ARG A 46 7.165 -0.330 -18.183 1.00 0.00 N ATOM 0 H ARG A 46 3.626 4.853 -15.882 1.00 0.00 H new ATOM 0 HA ARG A 46 3.280 4.862 -18.637 1.00 0.00 H new ATOM 0 HB2 ARG A 46 4.391 3.139 -16.932 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.820 2.365 -16.979 1.00 0.00 H new ATOM 0 HG2 ARG A 46 3.161 2.733 -19.654 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.849 2.681 -19.185 1.00 0.00 H new ATOM 0 HD2 ARG A 46 3.364 0.570 -17.804 1.00 0.00 H new ATOM 0 HD3 ARG A 46 3.085 0.463 -19.531 1.00 0.00 H new ATOM 0 HE ARG A 46 5.337 -0.149 -19.858 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.833 1.154 -16.601 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.444 0.685 -16.045 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.379 -0.726 -19.098 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.861 -0.362 -17.438 1.00 0.00 H new ATOM 744 N GLY A 47 0.517 4.354 -17.003 1.00 0.00 N ATOM 745 CA GLY A 47 -0.925 4.176 -17.147 1.00 0.00 C ATOM 746 C GLY A 47 -1.369 2.876 -16.488 1.00 0.00 C ATOM 747 O GLY A 47 -2.204 2.145 -17.022 1.00 0.00 O ATOM 0 H GLY A 47 0.823 4.630 -16.070 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.449 5.018 -16.694 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.193 4.165 -18.204 1.00 0.00 H new ATOM 751 N LYS A 48 -0.795 2.595 -15.323 1.00 0.00 N ATOM 752 CA LYS A 48 -1.132 1.374 -14.596 1.00 0.00 C ATOM 753 C LYS A 48 -0.750 1.505 -13.124 1.00 0.00 C ATOM 754 O LYS A 48 -0.348 2.575 -12.665 1.00 0.00 O ATOM 755 CB LYS A 48 -0.398 0.172 -15.207 1.00 0.00 C ATOM 756 CG LYS A 48 -1.338 -0.580 -16.153 1.00 0.00 C ATOM 757 CD LYS A 48 -0.841 -2.016 -16.329 1.00 0.00 C ATOM 758 CE LYS A 48 0.058 -2.098 -17.565 1.00 0.00 C ATOM 759 NZ LYS A 48 -0.772 -1.947 -18.793 1.00 0.00 N ATOM 0 H LYS A 48 -0.102 3.187 -14.865 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.208 1.218 -14.673 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.485 0.510 -15.749 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.051 -0.495 -14.417 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.351 -0.581 -15.751 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.378 -0.077 -17.119 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.289 -2.332 -15.444 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.687 -2.694 -16.436 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.817 -1.317 -17.528 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.583 -3.053 -17.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.326 -2.462 -19.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.722 -2.334 -18.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.848 -0.939 -19.039 1.00 0.00 H new ATOM 773 N GLU A 49 -0.883 0.403 -12.391 1.00 0.00 N ATOM 774 CA GLU A 49 -0.550 0.399 -10.970 1.00 0.00 C ATOM 775 C GLU A 49 0.443 -0.715 -10.659 1.00 0.00 C ATOM 776 O GLU A 49 0.683 -1.603 -11.477 1.00 0.00 O ATOM 777 CB GLU A 49 -1.808 0.188 -10.125 1.00 0.00 C ATOM 778 CG GLU A 49 -2.752 1.378 -10.306 1.00 0.00 C ATOM 779 CD GLU A 49 -4.196 0.905 -10.183 1.00 0.00 C ATOM 780 OE1 GLU A 49 -4.578 0.028 -10.941 1.00 0.00 O ATOM 781 OE2 GLU A 49 -4.900 1.427 -9.334 1.00 0.00 O ATOM 0 H GLU A 49 -1.216 -0.491 -12.753 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.105 1.364 -10.728 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.308 -0.734 -10.422 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.539 0.081 -9.074 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.542 2.140 -9.555 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.591 1.839 -11.281 1.00 0.00 H new ATOM 788 N ALA A 50 1.013 -0.656 -9.461 1.00 0.00 N ATOM 789 CA ALA A 50 1.979 -1.661 -9.032 1.00 0.00 C ATOM 790 C ALA A 50 1.621 -2.157 -7.636 1.00 0.00 C ATOM 791 O ALA A 50 1.102 -1.406 -6.817 1.00 0.00 O ATOM 792 CB ALA A 50 3.389 -1.066 -9.013 1.00 0.00 C ATOM 0 H ALA A 50 0.825 0.073 -8.773 1.00 0.00 H new ATOM 0 HA ALA A 50 1.952 -2.494 -9.734 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.100 -1.826 -8.691 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.653 -0.723 -10.013 1.00 0.00 H new ATOM 0 HB3 ALA A 50 3.419 -0.224 -8.321 1.00 0.00 H new ATOM 798 N CYS A 51 1.891 -3.432 -7.374 1.00 0.00 N ATOM 799 CA CYS A 51 1.572 -4.003 -6.067 1.00 0.00 C ATOM 800 C CYS A 51 2.773 -3.956 -5.131 1.00 0.00 C ATOM 801 O CYS A 51 3.926 -3.934 -5.560 1.00 0.00 O ATOM 802 CB CYS A 51 1.097 -5.449 -6.206 1.00 0.00 C ATOM 803 SG CYS A 51 -0.654 -5.467 -6.674 1.00 0.00 S ATOM 0 H CYS A 51 2.321 -4.080 -8.034 1.00 0.00 H new ATOM 0 HA CYS A 51 0.771 -3.399 -5.640 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.691 -5.967 -6.959 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.239 -5.982 -5.266 1.00 0.00 H new ATOM 808 N ALA A 52 2.470 -3.939 -3.837 1.00 0.00 N ATOM 809 CA ALA A 52 3.497 -3.893 -2.803 1.00 0.00 C ATOM 810 C ALA A 52 2.904 -4.386 -1.486 1.00 0.00 C ATOM 811 O ALA A 52 1.730 -4.753 -1.424 1.00 0.00 O ATOM 812 CB ALA A 52 4.013 -2.463 -2.623 1.00 0.00 C ATOM 0 H ALA A 52 1.515 -3.957 -3.478 1.00 0.00 H new ATOM 0 HA ALA A 52 4.329 -4.531 -3.102 1.00 0.00 H new ATOM 0 HB1 ALA A 52 4.779 -2.447 -1.847 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.440 -2.109 -3.562 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.188 -1.813 -2.332 1.00 0.00 H new ATOM 818 N LEU A 53 3.716 -4.399 -0.434 1.00 0.00 N ATOM 819 CA LEU A 53 3.234 -4.858 0.867 1.00 0.00 C ATOM 820 C LEU A 53 2.503 -3.731 1.598 1.00 0.00 C ATOM 821 O LEU A 53 1.276 -3.688 1.607 1.00 0.00 O ATOM 822 CB LEU A 53 4.395 -5.374 1.723 1.00 0.00 C ATOM 823 CG LEU A 53 4.639 -6.883 1.632 1.00 0.00 C ATOM 824 CD1 LEU A 53 3.356 -7.630 2.002 1.00 0.00 C ATOM 825 CD2 LEU A 53 5.046 -7.246 0.203 1.00 0.00 C ATOM 0 H LEU A 53 4.692 -4.104 -0.452 1.00 0.00 H new ATOM 0 HA LEU A 53 2.535 -5.677 0.699 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.306 -4.854 1.426 1.00 0.00 H new ATOM 0 HB3 LEU A 53 4.204 -5.113 2.764 1.00 0.00 H new ATOM 0 HG LEU A 53 5.435 -7.166 2.321 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.529 -8.704 1.937 1.00 0.00 H new ATOM 0 HD12 LEU A 53 3.064 -7.370 3.019 1.00 0.00 H new ATOM 0 HD13 LEU A 53 2.560 -7.349 1.313 1.00 0.00 H new ATOM 0 HD21 LEU A 53 5.220 -8.320 0.136 1.00 0.00 H new ATOM 0 HD22 LEU A 53 4.249 -6.964 -0.485 1.00 0.00 H new ATOM 0 HD23 LEU A 53 5.959 -6.713 -0.062 1.00 0.00 H new ATOM 837 N ASP A 54 3.275 -2.824 2.200 1.00 0.00 N ATOM 838 CA ASP A 54 2.709 -1.683 2.933 1.00 0.00 C ATOM 839 C ASP A 54 3.820 -0.907 3.637 1.00 0.00 C ATOM 840 O ASP A 54 3.948 0.306 3.472 1.00 0.00 O ATOM 841 CB ASP A 54 1.677 -2.134 3.979 1.00 0.00 C ATOM 842 CG ASP A 54 1.033 -0.914 4.634 1.00 0.00 C ATOM 843 OD1 ASP A 54 0.711 0.019 3.917 1.00 0.00 O ATOM 844 OD2 ASP A 54 0.871 -0.932 5.844 1.00 0.00 O ATOM 0 H ASP A 54 4.295 -2.855 2.196 1.00 0.00 H new ATOM 0 HA ASP A 54 2.208 -1.046 2.204 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.912 -2.750 3.506 1.00 0.00 H new ATOM 0 HB3 ASP A 54 2.160 -2.752 4.736 1.00 0.00 H new ATOM 849 N THR A 55 4.619 -1.617 4.431 1.00 0.00 N ATOM 850 CA THR A 55 5.710 -0.974 5.160 1.00 0.00 C ATOM 851 C THR A 55 7.053 -1.620 4.802 1.00 0.00 C ATOM 852 O THR A 55 7.840 -1.990 5.675 1.00 0.00 O ATOM 853 CB THR A 55 5.481 -1.084 6.671 1.00 0.00 C ATOM 854 OG1 THR A 55 6.625 -0.599 7.358 1.00 0.00 O ATOM 855 CG2 THR A 55 5.239 -2.547 7.049 1.00 0.00 C ATOM 0 H THR A 55 4.534 -2.622 4.585 1.00 0.00 H new ATOM 0 HA THR A 55 5.732 0.078 4.874 1.00 0.00 H new ATOM 0 HB THR A 55 4.610 -0.491 6.950 1.00 0.00 H new ATOM 0 HG1 THR A 55 7.389 -1.185 7.176 1.00 0.00 H new ATOM 0 HG21 THR A 55 5.076 -2.623 8.124 1.00 0.00 H new ATOM 0 HG22 THR A 55 4.360 -2.918 6.522 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.108 -3.143 6.771 1.00 0.00 H new ATOM 863 N VAL A 56 7.301 -1.749 3.502 1.00 0.00 N ATOM 864 CA VAL A 56 8.545 -2.352 3.024 1.00 0.00 C ATOM 865 C VAL A 56 9.757 -1.516 3.437 1.00 0.00 C ATOM 866 O VAL A 56 10.799 -2.047 3.822 1.00 0.00 O ATOM 867 CB VAL A 56 8.528 -2.468 1.493 1.00 0.00 C ATOM 868 CG1 VAL A 56 7.366 -3.361 1.058 1.00 0.00 C ATOM 869 CG2 VAL A 56 8.353 -1.078 0.869 1.00 0.00 C ATOM 0 H VAL A 56 6.664 -1.447 2.765 1.00 0.00 H new ATOM 0 HA VAL A 56 8.622 -3.342 3.473 1.00 0.00 H new ATOM 0 HB VAL A 56 9.470 -2.902 1.159 1.00 0.00 H new ATOM 0 HG11 VAL A 56 7.356 -3.442 -0.029 1.00 0.00 H new ATOM 0 HG12 VAL A 56 7.486 -4.353 1.494 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.426 -2.926 1.398 1.00 0.00 H new ATOM 0 HG21 VAL A 56 8.342 -1.166 -0.217 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.413 -0.643 1.208 1.00 0.00 H new ATOM 0 HG23 VAL A 56 9.180 -0.436 1.172 1.00 0.00 H new ATOM 879 N GLY A 57 9.607 -0.202 3.325 1.00 0.00 N ATOM 880 CA GLY A 57 10.685 0.724 3.658 1.00 0.00 C ATOM 881 C GLY A 57 10.711 1.854 2.637 1.00 0.00 C ATOM 882 O GLY A 57 10.580 3.029 2.981 1.00 0.00 O ATOM 0 H GLY A 57 8.749 0.248 3.006 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.537 1.127 4.660 1.00 0.00 H new ATOM 0 HA3 GLY A 57 11.641 0.201 3.663 1.00 0.00 H new ATOM 886 N TRP A 58 10.853 1.478 1.368 1.00 0.00 N ATOM 887 CA TRP A 58 10.861 2.459 0.285 1.00 0.00 C ATOM 888 C TRP A 58 9.458 3.051 0.077 1.00 0.00 C ATOM 889 O TRP A 58 9.290 4.047 -0.623 1.00 0.00 O ATOM 890 CB TRP A 58 11.367 1.815 -1.018 1.00 0.00 C ATOM 891 CG TRP A 58 10.429 0.737 -1.475 1.00 0.00 C ATOM 892 CD1 TRP A 58 10.604 -0.591 -1.285 1.00 0.00 C ATOM 893 CD2 TRP A 58 9.184 0.885 -2.209 1.00 0.00 C ATOM 894 NE1 TRP A 58 9.535 -1.266 -1.852 1.00 0.00 N ATOM 895 CE2 TRP A 58 8.635 -0.396 -2.436 1.00 0.00 C ATOM 896 CE3 TRP A 58 8.486 2.000 -2.691 1.00 0.00 C ATOM 897 CZ2 TRP A 58 7.431 -0.562 -3.123 1.00 0.00 C ATOM 898 CZ3 TRP A 58 7.278 1.842 -3.385 1.00 0.00 C ATOM 899 CH2 TRP A 58 6.751 0.563 -3.601 1.00 0.00 C ATOM 0 H TRP A 58 10.963 0.510 1.066 1.00 0.00 H new ATOM 0 HA TRP A 58 11.538 3.268 0.561 1.00 0.00 H new ATOM 0 HB2 TRP A 58 11.460 2.576 -1.793 1.00 0.00 H new ATOM 0 HB3 TRP A 58 12.361 1.397 -0.861 1.00 0.00 H new ATOM 0 HD1 TRP A 58 11.439 -1.049 -0.776 1.00 0.00 H new ATOM 0 HE1 TRP A 58 9.426 -2.280 -1.840 1.00 0.00 H new ATOM 0 HE3 TRP A 58 8.882 2.991 -2.526 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 7.028 -1.551 -3.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 6.752 2.710 -3.754 1.00 0.00 H new ATOM 0 HH2 TRP A 58 5.820 0.445 -4.136 1.00 0.00 H new ATOM 910 N VAL A 59 8.457 2.435 0.705 1.00 0.00 N ATOM 911 CA VAL A 59 7.087 2.916 0.601 1.00 0.00 C ATOM 912 C VAL A 59 6.922 4.143 1.500 1.00 0.00 C ATOM 913 O VAL A 59 6.214 5.087 1.162 1.00 0.00 O ATOM 914 CB VAL A 59 6.112 1.797 1.033 1.00 0.00 C ATOM 915 CG1 VAL A 59 4.684 2.335 1.218 1.00 0.00 C ATOM 916 CG2 VAL A 59 6.099 0.698 -0.036 1.00 0.00 C ATOM 0 H VAL A 59 8.572 1.606 1.288 1.00 0.00 H new ATOM 0 HA VAL A 59 6.865 3.193 -0.429 1.00 0.00 H new ATOM 0 HB VAL A 59 6.454 1.399 1.988 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.025 1.521 1.522 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.683 3.108 1.986 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.330 2.757 0.278 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.413 -0.094 0.264 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.773 1.119 -0.987 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.102 0.286 -0.146 1.00 0.00 H new ATOM 926 N GLN A 60 7.579 4.099 2.653 1.00 0.00 N ATOM 927 CA GLN A 60 7.502 5.194 3.619 1.00 0.00 C ATOM 928 C GLN A 60 7.956 6.512 3.001 1.00 0.00 C ATOM 929 O GLN A 60 7.290 7.535 3.149 1.00 0.00 O ATOM 930 CB GLN A 60 8.369 4.887 4.841 1.00 0.00 C ATOM 931 CG GLN A 60 7.538 4.119 5.872 1.00 0.00 C ATOM 932 CD GLN A 60 7.134 2.763 5.299 1.00 0.00 C ATOM 933 OE1 GLN A 60 6.143 2.699 4.450 1.00 0.00 O flip ATOM 934 NE2 GLN A 60 7.730 1.738 5.628 1.00 0.00 N flip ATOM 0 H GLN A 60 8.170 3.320 2.943 1.00 0.00 H new ATOM 0 HA GLN A 60 6.460 5.291 3.922 1.00 0.00 H new ATOM 0 HB2 GLN A 60 9.238 4.298 4.546 1.00 0.00 H new ATOM 0 HB3 GLN A 60 8.744 5.813 5.277 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.113 3.981 6.787 1.00 0.00 H new ATOM 0 HG3 GLN A 60 6.650 4.692 6.137 1.00 0.00 H new ATOM 0 HE21 GLN A 60 8.504 1.788 6.291 1.00 0.00 H new ATOM 0 HE22 GLN A 60 7.450 0.838 5.238 1.00 0.00 H new ATOM 943 N ARG A 61 9.093 6.489 2.311 1.00 0.00 N ATOM 944 CA ARG A 61 9.598 7.711 1.690 1.00 0.00 C ATOM 945 C ARG A 61 8.692 8.133 0.528 1.00 0.00 C ATOM 946 O ARG A 61 8.598 9.317 0.203 1.00 0.00 O ATOM 947 CB ARG A 61 11.045 7.535 1.211 1.00 0.00 C ATOM 948 CG ARG A 61 11.123 6.444 0.149 1.00 0.00 C ATOM 949 CD ARG A 61 12.440 5.681 0.294 1.00 0.00 C ATOM 950 NE ARG A 61 12.745 4.945 -0.934 1.00 0.00 N ATOM 951 CZ ARG A 61 13.262 5.544 -2.017 1.00 0.00 C ATOM 952 NH1 ARG A 61 13.514 6.831 -2.027 1.00 0.00 N ATOM 953 NH2 ARG A 61 13.517 4.833 -3.082 1.00 0.00 N ATOM 0 H ARG A 61 9.670 5.660 2.169 1.00 0.00 H new ATOM 0 HA ARG A 61 9.591 8.499 2.443 1.00 0.00 H new ATOM 0 HB2 ARG A 61 11.417 8.475 0.804 1.00 0.00 H new ATOM 0 HB3 ARG A 61 11.685 7.277 2.054 1.00 0.00 H new ATOM 0 HG2 ARG A 61 10.281 5.760 0.254 1.00 0.00 H new ATOM 0 HG3 ARG A 61 11.054 6.885 -0.846 1.00 0.00 H new ATOM 0 HD2 ARG A 61 13.248 6.378 0.517 1.00 0.00 H new ATOM 0 HD3 ARG A 61 12.375 4.989 1.133 1.00 0.00 H new ATOM 0 HE ARG A 61 12.558 3.943 -0.967 1.00 0.00 H new ATOM 0 HH11 ARG A 61 13.317 7.396 -1.201 1.00 0.00 H new ATOM 0 HH12 ARG A 61 13.907 7.267 -2.861 1.00 0.00 H new ATOM 0 HH21 ARG A 61 13.323 3.832 -3.085 1.00 0.00 H new ATOM 0 HH22 ARG A 61 13.910 5.279 -3.911 1.00 0.00 H new ATOM 967 N HIS A 62 8.002 7.161 -0.077 1.00 0.00 N ATOM 968 CA HIS A 62 7.085 7.464 -1.176 1.00 0.00 C ATOM 969 C HIS A 62 5.768 8.002 -0.627 1.00 0.00 C ATOM 970 O HIS A 62 5.200 8.957 -1.157 1.00 0.00 O ATOM 971 CB HIS A 62 6.791 6.210 -2.005 1.00 0.00 C ATOM 972 CG HIS A 62 7.897 5.983 -2.996 1.00 0.00 C ATOM 973 ND1 HIS A 62 9.224 5.910 -2.619 1.00 0.00 N ATOM 974 CD2 HIS A 62 7.884 5.824 -4.360 1.00 0.00 C ATOM 975 CE1 HIS A 62 9.954 5.719 -3.734 1.00 0.00 C ATOM 976 NE2 HIS A 62 9.186 5.657 -4.824 1.00 0.00 N ATOM 0 H HIS A 62 8.060 6.173 0.172 1.00 0.00 H new ATOM 0 HA HIS A 62 7.562 8.212 -1.810 1.00 0.00 H new ATOM 0 HB2 HIS A 62 6.694 5.344 -1.350 1.00 0.00 H new ATOM 0 HB3 HIS A 62 5.841 6.323 -2.527 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.999 5.828 -4.979 1.00 0.00 H new ATOM 0 HE1 HIS A 62 11.030 5.627 -3.745 1.00 0.00 H new ATOM 0 HE2 HIS A 62 9.488 5.517 -5.788 1.00 0.00 H new ATOM 984 N ARG A 63 5.294 7.374 0.443 1.00 0.00 N ATOM 985 CA ARG A 63 4.041 7.790 1.070 1.00 0.00 C ATOM 986 C ARG A 63 4.258 9.015 1.958 1.00 0.00 C ATOM 987 O ARG A 63 3.319 9.755 2.245 1.00 0.00 O ATOM 988 CB ARG A 63 3.420 6.654 1.893 1.00 0.00 C ATOM 989 CG ARG A 63 4.393 6.172 2.966 1.00 0.00 C ATOM 990 CD ARG A 63 4.015 6.779 4.320 1.00 0.00 C ATOM 991 NE ARG A 63 2.651 6.397 4.697 1.00 0.00 N ATOM 992 CZ ARG A 63 2.366 5.198 5.229 1.00 0.00 C ATOM 993 NH1 ARG A 63 3.304 4.303 5.431 1.00 0.00 N ATOM 994 NH2 ARG A 63 1.134 4.917 5.551 1.00 0.00 N ATOM 0 H ARG A 63 5.752 6.581 0.893 1.00 0.00 H new ATOM 0 HA ARG A 63 3.349 8.050 0.269 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.497 6.999 2.360 1.00 0.00 H new ATOM 0 HB3 ARG A 63 3.155 5.825 1.236 1.00 0.00 H new ATOM 0 HG2 ARG A 63 4.372 5.084 3.026 1.00 0.00 H new ATOM 0 HG3 ARG A 63 5.411 6.457 2.701 1.00 0.00 H new ATOM 0 HD2 ARG A 63 4.716 6.442 5.083 1.00 0.00 H new ATOM 0 HD3 ARG A 63 4.094 7.865 4.272 1.00 0.00 H new ATOM 0 HE ARG A 63 1.894 7.064 4.550 1.00 0.00 H new ATOM 0 HH11 ARG A 63 4.271 4.513 5.183 1.00 0.00 H new ATOM 0 HH12 ARG A 63 3.066 3.398 5.837 1.00 0.00 H new ATOM 0 HH21 ARG A 63 0.397 5.606 5.398 1.00 0.00 H new ATOM 0 HH22 ARG A 63 0.907 4.009 5.956 1.00 0.00 H new ATOM 1008 N LYS A 64 5.506 9.248 2.368 1.00 0.00 N ATOM 1009 CA LYS A 64 5.805 10.420 3.184 1.00 0.00 C ATOM 1010 C LYS A 64 5.586 11.676 2.341 1.00 0.00 C ATOM 1011 O LYS A 64 5.189 12.724 2.850 1.00 0.00 O ATOM 1012 CB LYS A 64 7.254 10.387 3.684 1.00 0.00 C ATOM 1013 CG LYS A 64 7.507 11.575 4.617 1.00 0.00 C ATOM 1014 CD LYS A 64 8.153 12.718 3.830 1.00 0.00 C ATOM 1015 CE LYS A 64 9.675 12.586 3.894 1.00 0.00 C ATOM 1016 NZ LYS A 64 10.303 13.877 3.493 1.00 0.00 N ATOM 0 H LYS A 64 6.307 8.655 2.154 1.00 0.00 H new ATOM 0 HA LYS A 64 5.145 10.423 4.052 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.446 9.452 4.210 1.00 0.00 H new ATOM 0 HB3 LYS A 64 7.941 10.424 2.839 1.00 0.00 H new ATOM 0 HG2 LYS A 64 6.568 11.909 5.059 1.00 0.00 H new ATOM 0 HG3 LYS A 64 8.157 11.273 5.439 1.00 0.00 H new ATOM 0 HD2 LYS A 64 7.819 12.694 2.793 1.00 0.00 H new ATOM 0 HD3 LYS A 64 7.843 13.678 4.242 1.00 0.00 H new ATOM 0 HE2 LYS A 64 9.985 12.317 4.904 1.00 0.00 H new ATOM 0 HE3 LYS A 64 10.009 11.786 3.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 11.338 13.788 3.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 10.016 14.116 2.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 9.993 14.630 4.140 1.00 0.00 H new ATOM 1030 N MET A 65 5.837 11.546 1.036 1.00 0.00 N ATOM 1031 CA MET A 65 5.655 12.659 0.111 1.00 0.00 C ATOM 1032 C MET A 65 4.272 12.576 -0.529 1.00 0.00 C ATOM 1033 O MET A 65 3.484 13.520 -0.473 1.00 0.00 O ATOM 1034 CB MET A 65 6.718 12.622 -0.989 1.00 0.00 C ATOM 1035 CG MET A 65 8.078 12.997 -0.397 1.00 0.00 C ATOM 1036 SD MET A 65 9.094 13.788 -1.670 1.00 0.00 S ATOM 1037 CE MET A 65 9.750 15.123 -0.639 1.00 0.00 C ATOM 0 H MET A 65 6.165 10.684 0.601 1.00 0.00 H new ATOM 0 HA MET A 65 5.751 13.590 0.669 1.00 0.00 H new ATOM 0 HB2 MET A 65 6.764 11.627 -1.432 1.00 0.00 H new ATOM 0 HB3 MET A 65 6.454 13.315 -1.788 1.00 0.00 H new ATOM 0 HG2 MET A 65 7.945 13.672 0.448 1.00 0.00 H new ATOM 0 HG3 MET A 65 8.579 12.107 -0.018 1.00 0.00 H new ATOM 0 HE1 MET A 65 10.416 15.748 -1.234 1.00 0.00 H new ATOM 0 HE2 MET A 65 8.926 15.728 -0.260 1.00 0.00 H new ATOM 0 HE3 MET A 65 10.303 14.698 0.198 1.00 0.00 H new ATOM 1047 N LEU A 66 3.985 11.421 -1.126 1.00 0.00 N ATOM 1048 CA LEU A 66 2.691 11.198 -1.766 1.00 0.00 C ATOM 1049 C LEU A 66 1.655 10.827 -0.713 1.00 0.00 C ATOM 1050 O LEU A 66 1.956 10.773 0.477 1.00 0.00 O ATOM 1051 CB LEU A 66 2.784 10.068 -2.793 1.00 0.00 C ATOM 1052 CG LEU A 66 3.535 10.414 -4.081 1.00 0.00 C ATOM 1053 CD1 LEU A 66 2.840 11.584 -4.779 1.00 0.00 C ATOM 1054 CD2 LEU A 66 4.975 10.808 -3.740 1.00 0.00 C ATOM 0 H LEU A 66 4.627 10.630 -1.180 1.00 0.00 H new ATOM 0 HA LEU A 66 2.396 12.117 -2.273 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.273 9.214 -2.325 1.00 0.00 H new ATOM 0 HB3 LEU A 66 1.774 9.753 -3.055 1.00 0.00 H new ATOM 0 HG LEU A 66 3.540 9.548 -4.742 1.00 0.00 H new ATOM 0 HD11 LEU A 66 3.375 11.830 -5.696 1.00 0.00 H new ATOM 0 HD12 LEU A 66 1.814 11.306 -5.021 1.00 0.00 H new ATOM 0 HD13 LEU A 66 2.835 12.451 -4.118 1.00 0.00 H new ATOM 0 HD21 LEU A 66 5.511 11.055 -4.656 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.968 11.675 -3.079 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.472 9.975 -3.242 1.00 0.00 H new ATOM 1066 N ARG A 67 0.431 10.570 -1.156 1.00 0.00 N ATOM 1067 CA ARG A 67 -0.634 10.201 -0.228 1.00 0.00 C ATOM 1068 C ARG A 67 -1.592 9.212 -0.879 1.00 0.00 C ATOM 1069 O ARG A 67 -1.414 8.823 -2.032 1.00 0.00 O ATOM 1070 CB ARG A 67 -1.414 11.439 0.220 1.00 0.00 C ATOM 1071 CG ARG A 67 -1.960 12.175 -1.007 1.00 0.00 C ATOM 1072 CD ARG A 67 -3.068 13.138 -0.577 1.00 0.00 C ATOM 1073 NE ARG A 67 -4.079 12.441 0.224 1.00 0.00 N ATOM 1074 CZ ARG A 67 -4.955 13.100 0.997 1.00 0.00 C ATOM 1075 NH1 ARG A 67 -4.945 14.411 1.072 1.00 0.00 N ATOM 1076 NH2 ARG A 67 -5.832 12.427 1.689 1.00 0.00 N ATOM 0 H ARG A 67 0.152 10.609 -2.136 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.172 9.735 0.642 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -2.234 11.147 0.876 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -0.766 12.101 0.795 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -1.158 12.724 -1.501 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -2.348 11.458 -1.731 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.640 13.957 0.001 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.535 13.579 -1.458 1.00 0.00 H new ATOM 0 HE ARG A 67 -4.117 11.422 0.192 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.262 14.947 0.536 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -5.620 14.893 1.666 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -5.848 11.408 1.640 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -6.502 12.919 2.280 1.00 0.00 H new ATOM 1090 N HIS A 68 -2.611 8.807 -0.125 1.00 0.00 N ATOM 1091 CA HIS A 68 -3.595 7.858 -0.639 1.00 0.00 C ATOM 1092 C HIS A 68 -4.307 8.445 -1.855 1.00 0.00 C ATOM 1093 O HIS A 68 -4.994 9.461 -1.759 1.00 0.00 O ATOM 1094 CB HIS A 68 -4.634 7.525 0.434 1.00 0.00 C ATOM 1095 CG HIS A 68 -4.163 6.343 1.239 1.00 0.00 C ATOM 1096 ND1 HIS A 68 -2.906 5.870 1.524 1.00 0.00 N flip ATOM 1097 CD2 HIS A 68 -5.045 5.480 1.870 1.00 0.00 C flip ATOM 1098 CE1 HIS A 68 -3.004 4.732 2.319 1.00 0.00 C flip ATOM 1099 NE2 HIS A 68 -4.313 4.541 2.497 1.00 0.00 N flip ATOM 0 H HIS A 68 -2.776 9.117 0.833 1.00 0.00 H new ATOM 0 HA HIS A 68 -3.069 6.947 -0.925 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -4.787 8.385 1.086 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -5.594 7.302 -0.031 1.00 0.00 H new ATOM 0 HD1 HIS A 68 -2.033 6.289 1.202 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -6.123 5.549 1.860 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -2.195 4.132 2.708 1.00 0.00 H new ATOM 1107 N CYS A 69 -4.119 7.794 -3.005 1.00 0.00 N ATOM 1108 CA CYS A 69 -4.731 8.252 -4.264 1.00 0.00 C ATOM 1109 C CYS A 69 -6.212 8.630 -4.073 1.00 0.00 C ATOM 1110 O CYS A 69 -7.067 7.749 -3.981 1.00 0.00 O ATOM 1111 CB CYS A 69 -4.643 7.156 -5.335 1.00 0.00 C ATOM 1112 SG CYS A 69 -2.939 6.531 -5.509 1.00 0.00 S ATOM 0 H CYS A 69 -3.551 6.951 -3.095 1.00 0.00 H new ATOM 0 HA CYS A 69 -4.177 9.135 -4.582 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.309 6.334 -5.072 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.987 7.551 -6.291 1.00 0.00 H new