USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=10 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 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 120:sc= -0.435 USER MOD Single : A 30 ASN : amide:sc= 0.518 K(o=0.52,f=-5.3!) USER MOD Single : A 31 THR OG1 : rot 54:sc= -0.402 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 180:sc= -0.625 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -3.4 K(o=-3.4,f=-4.8!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot -65:sc= 1.16 USER MOD Single : A 60 GLN :FLIP amide:sc= -2.38 F(o=-3.1,f=-2.4) USER MOD Single : A 62 HIS : no HE2:sc= -13.4! C(o=-13!,f=-16!) 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 : no HD1:sc= -0.228 X(o=-0.23,f=0) USER MOD ----------------------------------------------------------------- ATOM 176 N CYS A 12 -1.086 -8.675 -6.651 1.00 0.00 N ATOM 177 CA CYS A 12 -0.397 -9.011 -7.896 1.00 0.00 C ATOM 178 C CYS A 12 0.575 -10.165 -7.667 1.00 0.00 C ATOM 179 O CYS A 12 0.622 -10.753 -6.587 1.00 0.00 O ATOM 180 CB CYS A 12 0.398 -7.807 -8.408 1.00 0.00 C ATOM 181 SG CYS A 12 -0.701 -6.384 -8.630 1.00 0.00 S ATOM 0 HA CYS A 12 -1.150 -9.297 -8.630 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.190 -7.558 -7.702 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.880 -8.055 -9.354 1.00 0.00 H new ATOM 186 N PHE A 13 1.364 -10.471 -8.694 1.00 0.00 N ATOM 187 CA PHE A 13 2.350 -11.541 -8.594 1.00 0.00 C ATOM 188 C PHE A 13 3.680 -10.959 -8.128 1.00 0.00 C ATOM 189 O PHE A 13 4.302 -11.451 -7.186 1.00 0.00 O ATOM 190 CB PHE A 13 2.550 -12.221 -9.954 1.00 0.00 C ATOM 191 CG PHE A 13 2.652 -13.718 -9.769 1.00 0.00 C ATOM 192 CD1 PHE A 13 1.517 -14.460 -9.423 1.00 0.00 C ATOM 193 CD2 PHE A 13 3.883 -14.362 -9.945 1.00 0.00 C ATOM 194 CE1 PHE A 13 1.612 -15.846 -9.252 1.00 0.00 C ATOM 195 CE2 PHE A 13 3.978 -15.748 -9.775 1.00 0.00 C ATOM 196 CZ PHE A 13 2.843 -16.491 -9.428 1.00 0.00 C ATOM 0 H PHE A 13 1.340 -9.997 -9.597 1.00 0.00 H new ATOM 0 HA PHE A 13 1.990 -12.281 -7.879 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.717 -11.983 -10.616 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.454 -11.842 -10.431 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.568 -13.963 -9.288 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.759 -13.789 -10.212 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.736 -16.418 -8.984 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.927 -16.245 -9.912 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.917 -17.560 -9.296 1.00 0.00 H new ATOM 206 N SER A 14 4.099 -9.891 -8.802 1.00 0.00 N ATOM 207 CA SER A 14 5.348 -9.222 -8.460 1.00 0.00 C ATOM 208 C SER A 14 5.061 -7.811 -7.956 1.00 0.00 C ATOM 209 O SER A 14 4.455 -7.000 -8.655 1.00 0.00 O ATOM 210 CB SER A 14 6.263 -9.139 -9.682 1.00 0.00 C ATOM 211 OG SER A 14 7.605 -8.947 -9.252 1.00 0.00 O ATOM 0 H SER A 14 3.594 -9.473 -9.584 1.00 0.00 H new ATOM 0 HA SER A 14 5.843 -9.799 -7.679 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.185 -10.052 -10.272 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.954 -8.316 -10.327 1.00 0.00 H new ATOM 0 HG SER A 14 8.195 -8.895 -10.033 1.00 0.00 H new ATOM 217 N PHE A 15 5.493 -7.530 -6.730 1.00 0.00 N ATOM 218 CA PHE A 15 5.263 -6.213 -6.139 1.00 0.00 C ATOM 219 C PHE A 15 6.399 -5.259 -6.472 1.00 0.00 C ATOM 220 O PHE A 15 7.338 -5.606 -7.188 1.00 0.00 O ATOM 221 CB PHE A 15 5.140 -6.324 -4.612 1.00 0.00 C ATOM 222 CG PHE A 15 3.969 -7.213 -4.198 1.00 0.00 C ATOM 223 CD1 PHE A 15 3.067 -7.746 -5.142 1.00 0.00 C ATOM 224 CD2 PHE A 15 3.793 -7.503 -2.841 1.00 0.00 C ATOM 225 CE1 PHE A 15 2.010 -8.558 -4.723 1.00 0.00 C ATOM 226 CE2 PHE A 15 2.731 -8.316 -2.424 1.00 0.00 C ATOM 227 CZ PHE A 15 1.841 -8.844 -3.365 1.00 0.00 C ATOM 0 H PHE A 15 5.997 -8.185 -6.133 1.00 0.00 H new ATOM 0 HA PHE A 15 4.335 -5.824 -6.557 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.065 -6.728 -4.202 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.010 -5.330 -4.185 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.194 -7.526 -6.192 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.479 -7.098 -2.111 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.322 -8.965 -5.449 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.599 -8.535 -1.375 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.024 -9.472 -3.043 1.00 0.00 H new ATOM 237 N ALA A 16 6.299 -4.048 -5.936 1.00 0.00 N ATOM 238 CA ALA A 16 7.320 -3.032 -6.168 1.00 0.00 C ATOM 239 C ALA A 16 8.421 -3.140 -5.114 1.00 0.00 C ATOM 240 O ALA A 16 8.742 -2.174 -4.419 1.00 0.00 O ATOM 241 CB ALA A 16 6.699 -1.632 -6.115 1.00 0.00 C ATOM 0 H ALA A 16 5.527 -3.747 -5.342 1.00 0.00 H new ATOM 0 HA ALA A 16 7.750 -3.196 -7.156 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.472 -0.884 -6.290 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.930 -1.546 -6.883 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.252 -1.469 -5.134 1.00 0.00 H new ATOM 247 N GLU A 17 9.000 -4.331 -5.001 1.00 0.00 N ATOM 248 CA GLU A 17 10.064 -4.558 -4.027 1.00 0.00 C ATOM 249 C GLU A 17 11.437 -4.422 -4.687 1.00 0.00 C ATOM 250 O GLU A 17 12.369 -5.163 -4.374 1.00 0.00 O ATOM 251 CB GLU A 17 9.937 -5.954 -3.414 1.00 0.00 C ATOM 252 CG GLU A 17 8.968 -5.906 -2.231 1.00 0.00 C ATOM 253 CD GLU A 17 9.743 -5.620 -0.951 1.00 0.00 C ATOM 254 OE1 GLU A 17 9.906 -4.455 -0.628 1.00 0.00 O ATOM 255 OE2 GLU A 17 10.161 -6.571 -0.309 1.00 0.00 O ATOM 0 H GLU A 17 8.755 -5.146 -5.564 1.00 0.00 H new ATOM 0 HA GLU A 17 9.967 -3.807 -3.243 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.579 -6.660 -4.163 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.914 -6.308 -3.084 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.216 -5.134 -2.394 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.437 -6.854 -2.143 1.00 0.00 H new ATOM 262 N GLN A 18 11.550 -3.461 -5.600 1.00 0.00 N ATOM 263 CA GLN A 18 12.812 -3.229 -6.296 1.00 0.00 C ATOM 264 C GLN A 18 13.329 -1.828 -5.991 1.00 0.00 C ATOM 265 O GLN A 18 12.733 -1.088 -5.208 1.00 0.00 O ATOM 266 CB GLN A 18 12.624 -3.375 -7.807 1.00 0.00 C ATOM 267 CG GLN A 18 12.839 -4.836 -8.210 1.00 0.00 C ATOM 268 CD GLN A 18 12.456 -5.022 -9.674 1.00 0.00 C ATOM 269 OE1 GLN A 18 11.364 -5.497 -9.982 1.00 0.00 O ATOM 270 NE2 GLN A 18 13.301 -4.672 -10.605 1.00 0.00 N ATOM 0 H GLN A 18 10.791 -2.836 -5.873 1.00 0.00 H new ATOM 0 HA GLN A 18 13.534 -3.969 -5.950 1.00 0.00 H new ATOM 0 HB2 GLN A 18 11.623 -3.052 -8.092 1.00 0.00 H new ATOM 0 HB3 GLN A 18 13.329 -2.733 -8.336 1.00 0.00 H new ATOM 0 HG2 GLN A 18 13.881 -5.117 -8.057 1.00 0.00 H new ATOM 0 HG3 GLN A 18 12.237 -5.490 -7.580 1.00 0.00 H new ATOM 0 HE21 GLN A 18 14.207 -4.278 -10.350 1.00 0.00 H new ATOM 0 HE22 GLN A 18 13.056 -4.792 -11.588 1.00 0.00 H new ATOM 279 N GLU A 19 14.444 -1.469 -6.617 1.00 0.00 N ATOM 280 CA GLU A 19 15.033 -0.150 -6.403 1.00 0.00 C ATOM 281 C GLU A 19 14.452 0.859 -7.393 1.00 0.00 C ATOM 282 O GLU A 19 15.161 1.408 -8.240 1.00 0.00 O ATOM 283 CB GLU A 19 16.555 -0.212 -6.567 1.00 0.00 C ATOM 284 CG GLU A 19 17.202 -0.508 -5.213 1.00 0.00 C ATOM 285 CD GLU A 19 17.239 -2.016 -4.987 1.00 0.00 C ATOM 286 OE1 GLU A 19 16.195 -2.638 -5.098 1.00 0.00 O ATOM 287 OE2 GLU A 19 18.310 -2.527 -4.706 1.00 0.00 O ATOM 0 H GLU A 19 14.954 -2.064 -7.270 1.00 0.00 H new ATOM 0 HA GLU A 19 14.797 0.169 -5.388 1.00 0.00 H new ATOM 0 HB2 GLU A 19 16.823 -0.985 -7.287 1.00 0.00 H new ATOM 0 HB3 GLU A 19 16.928 0.733 -6.961 1.00 0.00 H new ATOM 0 HG2 GLU A 19 18.212 -0.100 -5.184 1.00 0.00 H new ATOM 0 HG3 GLU A 19 16.639 -0.023 -4.415 1.00 0.00 H new ATOM 294 N ILE A 20 13.150 1.103 -7.276 1.00 0.00 N ATOM 295 CA ILE A 20 12.482 2.051 -8.163 1.00 0.00 C ATOM 296 C ILE A 20 12.298 3.402 -7.453 1.00 0.00 C ATOM 297 O ILE A 20 11.880 3.438 -6.296 1.00 0.00 O ATOM 298 CB ILE A 20 11.113 1.514 -8.604 1.00 0.00 C ATOM 299 CG1 ILE A 20 10.229 1.254 -7.375 1.00 0.00 C ATOM 300 CG2 ILE A 20 11.311 0.205 -9.374 1.00 0.00 C ATOM 301 CD1 ILE A 20 8.835 0.810 -7.827 1.00 0.00 C ATOM 0 H ILE A 20 12.542 0.664 -6.585 1.00 0.00 H new ATOM 0 HA ILE A 20 13.107 2.187 -9.046 1.00 0.00 H new ATOM 0 HB ILE A 20 10.626 2.251 -9.243 1.00 0.00 H new ATOM 0 HG12 ILE A 20 10.680 0.486 -6.747 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.155 2.158 -6.770 1.00 0.00 H new ATOM 0 HG21 ILE A 20 10.342 -0.181 -9.690 1.00 0.00 H new ATOM 0 HG22 ILE A 20 11.932 0.389 -10.251 1.00 0.00 H new ATOM 0 HG23 ILE A 20 11.800 -0.526 -8.730 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.210 0.626 -6.953 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.384 1.592 -8.437 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.917 -0.105 -8.413 1.00 0.00 H new ATOM 313 N PRO A 21 12.610 4.533 -8.115 1.00 0.00 N ATOM 314 CA PRO A 21 12.463 5.858 -7.492 1.00 0.00 C ATOM 315 C PRO A 21 11.073 6.452 -7.704 1.00 0.00 C ATOM 316 O PRO A 21 10.258 5.910 -8.450 1.00 0.00 O ATOM 317 CB PRO A 21 13.506 6.677 -8.242 1.00 0.00 C ATOM 318 CG PRO A 21 13.726 5.995 -9.591 1.00 0.00 C ATOM 319 CD PRO A 21 13.130 4.584 -9.500 1.00 0.00 C ATOM 0 HA PRO A 21 12.592 5.831 -6.410 1.00 0.00 H new ATOM 0 HB2 PRO A 21 13.164 7.703 -8.380 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.437 6.725 -7.678 1.00 0.00 H new ATOM 0 HG2 PRO A 21 13.247 6.562 -10.389 1.00 0.00 H new ATOM 0 HG3 PRO A 21 14.789 5.947 -9.827 1.00 0.00 H new ATOM 0 HD2 PRO A 21 12.339 4.431 -10.234 1.00 0.00 H new ATOM 0 HD3 PRO A 21 13.882 3.815 -9.678 1.00 0.00 H new ATOM 327 N LEU A 22 10.820 7.585 -7.055 1.00 0.00 N ATOM 328 CA LEU A 22 9.531 8.258 -7.198 1.00 0.00 C ATOM 329 C LEU A 22 9.306 8.681 -8.648 1.00 0.00 C ATOM 330 O LEU A 22 8.170 8.830 -9.091 1.00 0.00 O ATOM 331 CB LEU A 22 9.456 9.498 -6.300 1.00 0.00 C ATOM 332 CG LEU A 22 9.069 9.258 -4.835 1.00 0.00 C ATOM 333 CD1 LEU A 22 7.637 8.723 -4.758 1.00 0.00 C ATOM 334 CD2 LEU A 22 10.025 8.252 -4.195 1.00 0.00 C ATOM 0 H LEU A 22 11.480 8.052 -6.433 1.00 0.00 H new ATOM 0 HA LEU A 22 8.757 7.552 -6.898 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.427 9.993 -6.320 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.736 10.191 -6.734 1.00 0.00 H new ATOM 0 HG LEU A 22 9.133 10.203 -4.296 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.367 8.554 -3.715 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.953 9.449 -5.197 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.570 7.784 -5.307 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.740 8.090 -3.155 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.975 7.307 -4.736 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.043 8.640 -4.236 1.00 0.00 H new ATOM 346 N ARG A 23 10.395 8.867 -9.388 1.00 0.00 N ATOM 347 CA ARG A 23 10.289 9.264 -10.792 1.00 0.00 C ATOM 348 C ARG A 23 9.488 8.235 -11.595 1.00 0.00 C ATOM 349 O ARG A 23 8.969 8.539 -12.670 1.00 0.00 O ATOM 350 CB ARG A 23 11.680 9.403 -11.413 1.00 0.00 C ATOM 351 CG ARG A 23 12.252 10.784 -11.083 1.00 0.00 C ATOM 352 CD ARG A 23 11.681 11.818 -12.054 1.00 0.00 C ATOM 353 NE ARG A 23 11.586 13.133 -11.413 1.00 0.00 N ATOM 354 CZ ARG A 23 11.398 14.257 -12.118 1.00 0.00 C ATOM 355 NH1 ARG A 23 11.287 14.231 -13.426 1.00 0.00 N ATOM 356 NH2 ARG A 23 11.322 15.400 -11.493 1.00 0.00 N ATOM 0 H ARG A 23 11.349 8.752 -9.047 1.00 0.00 H new ATOM 0 HA ARG A 23 9.773 10.223 -10.825 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.340 8.624 -11.031 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.622 9.270 -12.493 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.004 11.057 -10.057 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.340 10.765 -11.153 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.316 11.884 -12.938 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.695 11.501 -12.393 1.00 0.00 H new ATOM 0 HE ARG A 23 11.666 13.194 -10.398 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.343 13.343 -13.925 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.144 15.099 -13.943 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.406 15.432 -10.477 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.179 16.261 -12.021 1.00 0.00 H new ATOM 370 N ALA A 24 9.392 7.012 -11.067 1.00 0.00 N ATOM 371 CA ALA A 24 8.653 5.952 -11.750 1.00 0.00 C ATOM 372 C ALA A 24 7.251 5.777 -11.153 1.00 0.00 C ATOM 373 O ALA A 24 6.363 5.209 -11.788 1.00 0.00 O ATOM 374 CB ALA A 24 9.411 4.625 -11.638 1.00 0.00 C ATOM 0 H ALA A 24 9.812 6.735 -10.180 1.00 0.00 H new ATOM 0 HA ALA A 24 8.556 6.239 -12.797 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.852 3.842 -12.150 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.394 4.728 -12.097 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.527 4.360 -10.587 1.00 0.00 H new ATOM 380 N ILE A 25 7.063 6.264 -9.926 1.00 0.00 N ATOM 381 CA ILE A 25 5.770 6.148 -9.257 1.00 0.00 C ATOM 382 C ILE A 25 5.094 7.517 -9.168 1.00 0.00 C ATOM 383 O ILE A 25 5.742 8.555 -9.282 1.00 0.00 O ATOM 384 CB ILE A 25 5.962 5.570 -7.851 1.00 0.00 C ATOM 385 CG1 ILE A 25 6.739 4.249 -7.949 1.00 0.00 C ATOM 386 CG2 ILE A 25 4.602 5.307 -7.204 1.00 0.00 C ATOM 387 CD1 ILE A 25 7.042 3.709 -6.546 1.00 0.00 C ATOM 0 H ILE A 25 7.783 6.738 -9.381 1.00 0.00 H new ATOM 0 HA ILE A 25 5.133 5.479 -9.837 1.00 0.00 H new ATOM 0 HB ILE A 25 6.517 6.284 -7.242 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.158 3.518 -8.511 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.669 4.405 -8.496 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.748 4.896 -6.205 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.045 6.242 -7.134 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.042 4.595 -7.811 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.593 2.772 -6.628 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.641 4.436 -5.998 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.107 3.535 -6.014 1.00 0.00 H new ATOM 399 N LEU A 26 3.780 7.508 -8.977 1.00 0.00 N ATOM 400 CA LEU A 26 3.023 8.754 -8.888 1.00 0.00 C ATOM 401 C LEU A 26 2.443 8.933 -7.492 1.00 0.00 C ATOM 402 O LEU A 26 2.571 9.991 -6.878 1.00 0.00 O ATOM 403 CB LEU A 26 1.882 8.756 -9.902 1.00 0.00 C ATOM 404 CG LEU A 26 2.296 9.090 -11.335 1.00 0.00 C ATOM 405 CD1 LEU A 26 1.065 9.065 -12.236 1.00 0.00 C ATOM 406 CD2 LEU A 26 2.927 10.483 -11.372 1.00 0.00 C ATOM 0 H LEU A 26 3.220 6.661 -8.881 1.00 0.00 H new ATOM 0 HA LEU A 26 3.706 9.576 -9.103 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.408 7.775 -9.896 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.130 9.476 -9.579 1.00 0.00 H new ATOM 0 HG LEU A 26 3.020 8.355 -11.686 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.358 9.303 -13.259 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.614 8.073 -12.209 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.342 9.801 -11.885 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.222 10.722 -12.394 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.204 11.219 -11.022 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.805 10.502 -10.727 1.00 0.00 H new ATOM 418 N CYS A 27 1.799 7.883 -7.007 1.00 0.00 N ATOM 419 CA CYS A 27 1.187 7.911 -5.680 1.00 0.00 C ATOM 420 C CYS A 27 1.005 6.489 -5.170 1.00 0.00 C ATOM 421 O CYS A 27 1.353 5.527 -5.856 1.00 0.00 O ATOM 422 CB CYS A 27 -0.182 8.600 -5.728 1.00 0.00 C ATOM 423 SG CYS A 27 -1.206 7.838 -7.012 1.00 0.00 S ATOM 0 H CYS A 27 1.685 7.002 -7.507 1.00 0.00 H new ATOM 0 HA CYS A 27 1.843 8.469 -5.012 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.675 8.517 -4.760 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.057 9.663 -5.932 1.00 0.00 H new ATOM 428 N TYR A 28 0.452 6.353 -3.966 1.00 0.00 N ATOM 429 CA TYR A 28 0.234 5.024 -3.407 1.00 0.00 C ATOM 430 C TYR A 28 -1.145 4.921 -2.749 1.00 0.00 C ATOM 431 O TYR A 28 -1.769 5.929 -2.420 1.00 0.00 O ATOM 432 CB TYR A 28 1.382 4.648 -2.437 1.00 0.00 C ATOM 433 CG TYR A 28 1.056 4.915 -0.975 1.00 0.00 C ATOM 434 CD1 TYR A 28 0.497 6.138 -0.585 1.00 0.00 C ATOM 435 CD2 TYR A 28 1.326 3.930 -0.016 1.00 0.00 C ATOM 436 CE1 TYR A 28 0.208 6.374 0.765 1.00 0.00 C ATOM 437 CE2 TYR A 28 1.037 4.165 1.333 1.00 0.00 C ATOM 438 CZ TYR A 28 0.479 5.389 1.724 1.00 0.00 C ATOM 439 OH TYR A 28 0.194 5.623 3.054 1.00 0.00 O ATOM 0 H TYR A 28 0.154 7.127 -3.373 1.00 0.00 H new ATOM 0 HA TYR A 28 0.246 4.297 -4.219 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.619 3.591 -2.561 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.276 5.210 -2.710 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.289 6.898 -1.324 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.758 2.987 -0.318 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -0.224 7.316 1.067 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.244 3.404 2.071 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.449 4.956 3.373 1.00 0.00 H new ATOM 449 N ARG A 29 -1.606 3.690 -2.563 1.00 0.00 N ATOM 450 CA ARG A 29 -2.910 3.456 -1.943 1.00 0.00 C ATOM 451 C ARG A 29 -2.940 2.088 -1.269 1.00 0.00 C ATOM 452 O ARG A 29 -2.488 1.091 -1.832 1.00 0.00 O ATOM 453 CB ARG A 29 -4.033 3.529 -2.986 1.00 0.00 C ATOM 454 CG ARG A 29 -3.668 2.679 -4.208 1.00 0.00 C ATOM 455 CD ARG A 29 -4.915 1.961 -4.728 1.00 0.00 C ATOM 456 NE ARG A 29 -5.542 1.176 -3.662 1.00 0.00 N ATOM 457 CZ ARG A 29 -6.758 0.628 -3.800 1.00 0.00 C ATOM 458 NH1 ARG A 29 -7.447 0.773 -4.908 1.00 0.00 N ATOM 459 NH2 ARG A 29 -7.265 -0.063 -2.817 1.00 0.00 N ATOM 0 H ARG A 29 -1.103 2.843 -2.829 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.068 4.234 -1.196 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -4.968 3.174 -2.552 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.194 4.564 -3.287 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.248 3.311 -4.990 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.902 1.951 -3.941 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -5.626 2.691 -5.116 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.645 1.307 -5.557 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.037 1.042 -2.786 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -7.059 1.310 -5.683 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -8.370 0.348 -4.994 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.737 -0.183 -1.952 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.189 -0.484 -2.913 1.00 0.00 H new ATOM 473 N ASN A 30 -3.470 2.055 -0.049 1.00 0.00 N ATOM 474 CA ASN A 30 -3.547 0.807 0.709 1.00 0.00 C ATOM 475 C ASN A 30 -4.804 0.022 0.347 1.00 0.00 C ATOM 476 O ASN A 30 -5.916 0.551 0.367 1.00 0.00 O ATOM 477 CB ASN A 30 -3.559 1.096 2.212 1.00 0.00 C ATOM 478 CG ASN A 30 -4.691 2.064 2.539 1.00 0.00 C ATOM 479 OD1 ASN A 30 -4.807 3.124 1.923 1.00 0.00 O ATOM 480 ND2 ASN A 30 -5.539 1.762 3.482 1.00 0.00 N ATOM 0 H ASN A 30 -3.850 2.870 0.433 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.670 0.213 0.454 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.688 0.168 2.770 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.603 1.522 2.518 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -6.299 2.404 3.710 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -5.443 0.884 3.992 1.00 0.00 H new ATOM 487 N THR A 31 -4.611 -1.256 0.030 1.00 0.00 N ATOM 488 CA THR A 31 -5.730 -2.124 -0.323 1.00 0.00 C ATOM 489 C THR A 31 -6.015 -3.090 0.826 1.00 0.00 C ATOM 490 O THR A 31 -5.352 -3.051 1.862 1.00 0.00 O ATOM 491 CB THR A 31 -5.425 -2.915 -1.602 1.00 0.00 C ATOM 492 OG1 THR A 31 -6.519 -3.772 -1.898 1.00 0.00 O ATOM 493 CG2 THR A 31 -4.157 -3.754 -1.415 1.00 0.00 C ATOM 0 H THR A 31 -3.698 -1.710 0.010 1.00 0.00 H new ATOM 0 HA THR A 31 -6.607 -1.502 -0.503 1.00 0.00 H new ATOM 0 HB THR A 31 -5.270 -2.216 -2.424 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.346 -3.247 -1.934 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.951 -4.311 -2.329 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.316 -3.097 -1.193 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.301 -4.452 -0.590 1.00 0.00 H new ATOM 501 N SER A 32 -7.012 -3.955 0.638 1.00 0.00 N ATOM 502 CA SER A 32 -7.383 -4.928 1.672 1.00 0.00 C ATOM 503 C SER A 32 -6.164 -5.720 2.149 1.00 0.00 C ATOM 504 O SER A 32 -5.179 -5.864 1.425 1.00 0.00 O ATOM 505 CB SER A 32 -8.426 -5.906 1.133 1.00 0.00 C ATOM 506 OG SER A 32 -9.677 -5.240 1.014 1.00 0.00 O ATOM 0 H SER A 32 -7.574 -4.004 -0.212 1.00 0.00 H new ATOM 0 HA SER A 32 -7.797 -4.370 2.512 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.113 -6.292 0.163 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.519 -6.762 1.802 1.00 0.00 H new ATOM 0 HG SER A 32 -10.348 -5.864 0.667 1.00 0.00 H new ATOM 512 N SER A 33 -6.244 -6.229 3.377 1.00 0.00 N ATOM 513 CA SER A 33 -5.141 -7.004 3.944 1.00 0.00 C ATOM 514 C SER A 33 -5.361 -8.506 3.744 1.00 0.00 C ATOM 515 O SER A 33 -4.812 -9.327 4.478 1.00 0.00 O ATOM 516 CB SER A 33 -5.003 -6.720 5.440 1.00 0.00 C ATOM 517 OG SER A 33 -5.081 -5.318 5.660 1.00 0.00 O ATOM 0 H SER A 33 -7.050 -6.121 3.992 1.00 0.00 H new ATOM 0 HA SER A 33 -4.230 -6.705 3.425 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.791 -7.231 5.993 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.053 -7.106 5.809 1.00 0.00 H new ATOM 0 HG SER A 33 -4.995 -5.132 6.618 1.00 0.00 H new ATOM 523 N ILE A 34 -6.169 -8.857 2.742 1.00 0.00 N ATOM 524 CA ILE A 34 -6.455 -10.264 2.452 1.00 0.00 C ATOM 525 C ILE A 34 -5.163 -11.049 2.212 1.00 0.00 C ATOM 526 O ILE A 34 -4.979 -12.147 2.735 1.00 0.00 O ATOM 527 CB ILE A 34 -7.369 -10.382 1.210 1.00 0.00 C ATOM 528 CG1 ILE A 34 -7.513 -11.858 0.790 1.00 0.00 C ATOM 529 CG2 ILE A 34 -6.781 -9.586 0.035 1.00 0.00 C ATOM 530 CD1 ILE A 34 -8.962 -12.152 0.423 1.00 0.00 C ATOM 0 H ILE A 34 -6.634 -8.193 2.122 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.965 -10.686 3.318 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.347 -9.978 1.470 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.863 -12.069 -0.059 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -7.195 -12.510 1.604 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.436 -9.679 -0.831 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.695 -8.536 0.314 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.794 -9.978 -0.212 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.058 -13.197 0.127 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -9.602 -11.959 1.284 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.265 -11.511 -0.405 1.00 0.00 H new ATOM 542 N CYS A 35 -4.296 -10.485 1.389 1.00 0.00 N ATOM 543 CA CYS A 35 -3.045 -11.146 1.050 1.00 0.00 C ATOM 544 C CYS A 35 -2.182 -11.354 2.308 1.00 0.00 C ATOM 545 O CYS A 35 -2.711 -11.403 3.416 1.00 0.00 O ATOM 546 CB CYS A 35 -2.301 -10.327 -0.016 1.00 0.00 C ATOM 547 SG CYS A 35 -3.387 -10.126 -1.456 1.00 0.00 S ATOM 0 H CYS A 35 -4.432 -9.577 0.945 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.259 -12.132 0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.019 -9.353 0.384 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.379 -10.832 -0.305 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.774 -9.432 -2.369 1.00 0.00 H new ATOM 552 N SER A 36 -0.865 -11.511 2.123 1.00 0.00 N ATOM 553 CA SER A 36 0.057 -11.750 3.242 1.00 0.00 C ATOM 554 C SER A 36 -0.025 -10.661 4.320 1.00 0.00 C ATOM 555 O SER A 36 0.806 -9.753 4.367 1.00 0.00 O ATOM 556 CB SER A 36 1.496 -11.828 2.729 1.00 0.00 C ATOM 557 OG SER A 36 1.579 -12.823 1.718 1.00 0.00 O ATOM 0 H SER A 36 -0.413 -11.477 1.209 1.00 0.00 H new ATOM 0 HA SER A 36 -0.242 -12.695 3.696 1.00 0.00 H new ATOM 0 HB2 SER A 36 1.806 -10.862 2.331 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.174 -12.067 3.548 1.00 0.00 H new ATOM 0 HG SER A 36 2.499 -12.875 1.385 1.00 0.00 H new ATOM 563 N ASN A 37 -1.029 -10.785 5.196 1.00 0.00 N ATOM 564 CA ASN A 37 -1.238 -9.842 6.311 1.00 0.00 C ATOM 565 C ASN A 37 -0.966 -8.386 5.917 1.00 0.00 C ATOM 566 O ASN A 37 -0.530 -7.581 6.740 1.00 0.00 O ATOM 567 CB ASN A 37 -0.338 -10.213 7.493 1.00 0.00 C ATOM 568 CG ASN A 37 1.123 -10.187 7.062 1.00 0.00 C ATOM 569 OD1 ASN A 37 1.634 -9.154 6.629 1.00 0.00 O ATOM 570 ND2 ASN A 37 1.835 -11.275 7.160 1.00 0.00 N ATOM 0 H ASN A 37 -1.718 -11.536 5.156 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.289 -9.921 6.590 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -0.496 -9.514 8.315 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -0.599 -11.204 7.863 1.00 0.00 H new ATOM 0 HD21 ASN A 37 2.815 -11.270 6.878 1.00 0.00 H new ATOM 0 HD22 ASN A 37 1.412 -12.131 7.519 1.00 0.00 H new ATOM 577 N GLU A 38 -1.230 -8.056 4.656 1.00 0.00 N ATOM 578 CA GLU A 38 -1.009 -6.693 4.175 1.00 0.00 C ATOM 579 C GLU A 38 -1.379 -6.589 2.700 1.00 0.00 C ATOM 580 O GLU A 38 -1.378 -7.581 1.972 1.00 0.00 O ATOM 581 CB GLU A 38 0.461 -6.280 4.362 1.00 0.00 C ATOM 582 CG GLU A 38 0.571 -5.238 5.480 1.00 0.00 C ATOM 583 CD GLU A 38 1.954 -5.321 6.119 1.00 0.00 C ATOM 584 OE1 GLU A 38 2.889 -4.806 5.529 1.00 0.00 O ATOM 585 OE2 GLU A 38 2.057 -5.897 7.190 1.00 0.00 O ATOM 0 H GLU A 38 -1.593 -8.703 3.956 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.641 -6.023 4.757 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.065 -7.154 4.606 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.854 -5.871 3.431 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.404 -4.239 5.078 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.199 -5.412 6.231 1.00 0.00 H new ATOM 592 N GLY A 39 -1.693 -5.372 2.269 1.00 0.00 N ATOM 593 CA GLY A 39 -2.062 -5.142 0.879 1.00 0.00 C ATOM 594 C GLY A 39 -1.901 -3.670 0.510 1.00 0.00 C ATOM 595 O GLY A 39 -2.665 -2.816 0.957 1.00 0.00 O ATOM 0 H GLY A 39 -1.699 -4.538 2.856 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.440 -5.755 0.227 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.095 -5.451 0.717 1.00 0.00 H new ATOM 599 N LEU A 40 -0.900 -3.388 -0.318 1.00 0.00 N ATOM 600 CA LEU A 40 -0.646 -2.017 -0.753 1.00 0.00 C ATOM 601 C LEU A 40 -0.565 -1.948 -2.274 1.00 0.00 C ATOM 602 O LEU A 40 -0.248 -2.934 -2.940 1.00 0.00 O ATOM 603 CB LEU A 40 0.658 -1.500 -0.147 1.00 0.00 C ATOM 604 CG LEU A 40 1.099 -0.112 -0.611 1.00 0.00 C ATOM 605 CD1 LEU A 40 0.066 0.919 -0.168 1.00 0.00 C ATOM 606 CD2 LEU A 40 2.447 0.226 0.022 1.00 0.00 C ATOM 0 H LEU A 40 -0.257 -4.082 -0.699 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.471 -1.392 -0.412 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.552 -1.484 0.938 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.452 -2.210 -0.379 1.00 0.00 H new ATOM 0 HG LEU A 40 1.188 -0.100 -1.697 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.377 1.910 -0.497 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.901 0.677 -0.609 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.017 0.907 0.919 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.765 1.215 -0.306 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.351 0.217 1.108 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.188 -0.513 -0.283 1.00 0.00 H new ATOM 618 N ILE A 41 -0.860 -0.771 -2.814 1.00 0.00 N ATOM 619 CA ILE A 41 -0.827 -0.572 -4.258 1.00 0.00 C ATOM 620 C ILE A 41 -0.284 0.822 -4.580 1.00 0.00 C ATOM 621 O ILE A 41 -0.281 1.715 -3.734 1.00 0.00 O ATOM 622 CB ILE A 41 -2.240 -0.739 -4.840 1.00 0.00 C ATOM 623 CG1 ILE A 41 -2.715 -2.174 -4.581 1.00 0.00 C ATOM 624 CG2 ILE A 41 -2.234 -0.467 -6.353 1.00 0.00 C ATOM 625 CD1 ILE A 41 -4.150 -2.349 -5.081 1.00 0.00 C ATOM 0 H ILE A 41 -1.123 0.055 -2.277 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.170 -1.317 -4.707 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.912 -0.027 -4.361 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -2.057 -2.880 -5.086 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.663 -2.396 -3.515 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.242 -0.590 -6.749 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.893 0.552 -6.538 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.563 -1.170 -6.846 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -4.479 -3.371 -4.893 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.806 -1.654 -4.556 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -4.190 -2.146 -6.151 1.00 0.00 H new ATOM 637 N PHE A 42 0.180 0.991 -5.816 1.00 0.00 N ATOM 638 CA PHE A 42 0.730 2.272 -6.244 1.00 0.00 C ATOM 639 C PHE A 42 0.221 2.650 -7.630 1.00 0.00 C ATOM 640 O PHE A 42 -0.530 1.907 -8.262 1.00 0.00 O ATOM 641 CB PHE A 42 2.252 2.210 -6.314 1.00 0.00 C ATOM 642 CG PHE A 42 2.852 2.274 -4.932 1.00 0.00 C ATOM 643 CD1 PHE A 42 2.864 1.137 -4.118 1.00 0.00 C ATOM 644 CD2 PHE A 42 3.427 3.465 -4.479 1.00 0.00 C ATOM 645 CE1 PHE A 42 3.453 1.194 -2.853 1.00 0.00 C ATOM 646 CE2 PHE A 42 4.012 3.522 -3.214 1.00 0.00 C ATOM 647 CZ PHE A 42 4.028 2.388 -2.402 1.00 0.00 C ATOM 0 H PHE A 42 0.186 0.264 -6.532 1.00 0.00 H new ATOM 0 HA PHE A 42 0.412 3.014 -5.512 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.561 1.289 -6.808 1.00 0.00 H new ATOM 0 HB3 PHE A 42 2.627 3.036 -6.917 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.419 0.217 -4.467 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.418 4.342 -5.109 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.465 0.317 -2.223 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.452 4.444 -2.863 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.485 2.431 -1.424 1.00 0.00 H new ATOM 657 N LYS A 43 0.663 3.813 -8.097 1.00 0.00 N ATOM 658 CA LYS A 43 0.279 4.296 -9.422 1.00 0.00 C ATOM 659 C LYS A 43 1.496 4.863 -10.141 1.00 0.00 C ATOM 660 O LYS A 43 2.380 5.440 -9.519 1.00 0.00 O ATOM 661 CB LYS A 43 -0.781 5.395 -9.324 1.00 0.00 C ATOM 662 CG LYS A 43 -1.653 5.377 -10.589 1.00 0.00 C ATOM 663 CD LYS A 43 -1.806 6.799 -11.138 1.00 0.00 C ATOM 664 CE LYS A 43 -1.886 6.749 -12.665 1.00 0.00 C ATOM 665 NZ LYS A 43 -3.315 6.733 -13.087 1.00 0.00 N ATOM 0 H LYS A 43 1.284 4.437 -7.582 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.131 3.451 -9.976 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.400 5.241 -8.440 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.303 6.368 -9.212 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.201 4.733 -11.344 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.633 4.959 -10.359 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.704 7.263 -10.731 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -0.961 7.413 -10.827 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -1.378 7.612 -13.095 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -1.376 5.861 -13.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -3.370 6.699 -14.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -3.786 5.896 -12.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -3.788 7.593 -12.743 1.00 0.00 H new ATOM 679 N LEU A 44 1.530 4.700 -11.459 1.00 0.00 N ATOM 680 CA LEU A 44 2.648 5.215 -12.246 1.00 0.00 C ATOM 681 C LEU A 44 2.135 6.143 -13.341 1.00 0.00 C ATOM 682 O LEU A 44 0.935 6.209 -13.604 1.00 0.00 O ATOM 683 CB LEU A 44 3.433 4.068 -12.885 1.00 0.00 C ATOM 684 CG LEU A 44 3.757 2.901 -11.949 1.00 0.00 C ATOM 685 CD1 LEU A 44 2.509 2.040 -11.752 1.00 0.00 C ATOM 686 CD2 LEU A 44 4.870 2.049 -12.565 1.00 0.00 C ATOM 0 H LEU A 44 0.809 4.223 -12.000 1.00 0.00 H new ATOM 0 HA LEU A 44 3.307 5.768 -11.577 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.863 3.686 -13.732 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.367 4.465 -13.282 1.00 0.00 H new ATOM 0 HG LEU A 44 4.085 3.290 -10.985 1.00 0.00 H new ATOM 0 HD11 LEU A 44 2.741 1.210 -11.085 1.00 0.00 H new ATOM 0 HD12 LEU A 44 1.715 2.645 -11.315 1.00 0.00 H new ATOM 0 HD13 LEU A 44 2.180 1.651 -12.715 1.00 0.00 H new ATOM 0 HD21 LEU A 44 5.102 1.217 -11.900 1.00 0.00 H new ATOM 0 HD22 LEU A 44 4.540 1.661 -13.529 1.00 0.00 H new ATOM 0 HD23 LEU A 44 5.761 2.661 -12.705 1.00 0.00 H new ATOM 698 N LYS A 45 3.056 6.862 -13.977 1.00 0.00 N ATOM 699 CA LYS A 45 2.679 7.789 -15.042 1.00 0.00 C ATOM 700 C LYS A 45 2.431 7.063 -16.368 1.00 0.00 C ATOM 701 O LYS A 45 2.074 7.689 -17.365 1.00 0.00 O ATOM 702 CB LYS A 45 3.775 8.836 -15.248 1.00 0.00 C ATOM 703 CG LYS A 45 3.145 10.145 -15.729 1.00 0.00 C ATOM 704 CD LYS A 45 4.164 11.279 -15.603 1.00 0.00 C ATOM 705 CE LYS A 45 5.246 11.116 -16.671 1.00 0.00 C ATOM 706 NZ LYS A 45 6.475 11.846 -16.250 1.00 0.00 N ATOM 0 H LYS A 45 4.056 6.823 -13.778 1.00 0.00 H new ATOM 0 HA LYS A 45 1.752 8.272 -14.732 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.315 9.001 -14.316 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.501 8.479 -15.978 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.822 10.046 -16.765 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.257 10.372 -15.138 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.667 12.242 -15.718 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.614 11.269 -14.610 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.470 10.060 -16.818 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.890 11.502 -17.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.211 11.735 -16.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.255 12.856 -16.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.818 11.458 -15.348 1.00 0.00 H new ATOM 720 N ARG A 46 2.612 5.739 -16.381 1.00 0.00 N ATOM 721 CA ARG A 46 2.389 4.967 -17.602 1.00 0.00 C ATOM 722 C ARG A 46 0.947 4.452 -17.678 1.00 0.00 C ATOM 723 O ARG A 46 0.667 3.477 -18.375 1.00 0.00 O ATOM 724 CB ARG A 46 3.343 3.772 -17.658 1.00 0.00 C ATOM 725 CG ARG A 46 4.789 4.271 -17.607 1.00 0.00 C ATOM 726 CD ARG A 46 5.744 3.084 -17.747 1.00 0.00 C ATOM 727 NE ARG A 46 6.043 2.825 -19.157 1.00 0.00 N ATOM 728 CZ ARG A 46 7.003 1.969 -19.537 1.00 0.00 C ATOM 729 NH1 ARG A 46 7.722 1.319 -18.654 1.00 0.00 N ATOM 730 NH2 ARG A 46 7.225 1.779 -20.809 1.00 0.00 N ATOM 0 H ARG A 46 2.907 5.189 -15.574 1.00 0.00 H new ATOM 0 HA ARG A 46 2.574 5.631 -18.447 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.150 3.099 -16.823 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.176 3.202 -18.572 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.965 4.990 -18.407 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.973 4.790 -16.666 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.668 3.288 -17.206 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.299 2.197 -17.295 1.00 0.00 H new ATOM 0 HE ARG A 46 5.504 3.311 -19.873 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.556 1.460 -17.658 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.447 0.672 -18.964 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.671 2.279 -21.504 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.953 1.130 -21.108 1.00 0.00 H new ATOM 744 N GLY A 47 0.034 5.106 -16.954 1.00 0.00 N ATOM 745 CA GLY A 47 -1.365 4.685 -16.959 1.00 0.00 C ATOM 746 C GLY A 47 -1.496 3.270 -16.412 1.00 0.00 C ATOM 747 O GLY A 47 -2.075 2.392 -17.052 1.00 0.00 O ATOM 0 H GLY A 47 0.236 5.915 -16.367 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.960 5.371 -16.356 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.760 4.727 -17.974 1.00 0.00 H new ATOM 751 N LYS A 48 -0.945 3.056 -15.219 1.00 0.00 N ATOM 752 CA LYS A 48 -1.001 1.738 -14.595 1.00 0.00 C ATOM 753 C LYS A 48 -0.756 1.847 -13.094 1.00 0.00 C ATOM 754 O LYS A 48 -0.616 2.944 -12.551 1.00 0.00 O ATOM 755 CB LYS A 48 0.053 0.813 -15.208 1.00 0.00 C ATOM 756 CG LYS A 48 -0.561 0.045 -16.381 1.00 0.00 C ATOM 757 CD LYS A 48 0.078 -1.341 -16.476 1.00 0.00 C ATOM 758 CE LYS A 48 1.502 -1.211 -17.019 1.00 0.00 C ATOM 759 NZ LYS A 48 2.356 -2.283 -16.434 1.00 0.00 N ATOM 0 H LYS A 48 -0.461 3.768 -14.672 1.00 0.00 H new ATOM 0 HA LYS A 48 -1.994 1.324 -14.770 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.909 1.395 -15.549 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.421 0.115 -14.456 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.638 -0.049 -16.244 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.404 0.593 -17.310 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.094 -1.814 -15.494 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.514 -1.982 -17.129 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.497 -1.288 -18.106 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.909 -0.231 -16.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.324 -2.195 -16.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.370 -2.189 -15.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.970 -3.214 -16.692 1.00 0.00 H new ATOM 773 N GLU A 49 -0.705 0.697 -12.430 1.00 0.00 N ATOM 774 CA GLU A 49 -0.475 0.670 -10.989 1.00 0.00 C ATOM 775 C GLU A 49 0.505 -0.440 -10.625 1.00 0.00 C ATOM 776 O GLU A 49 0.915 -1.231 -11.474 1.00 0.00 O ATOM 777 CB GLU A 49 -1.791 0.439 -10.242 1.00 0.00 C ATOM 778 CG GLU A 49 -2.629 1.719 -10.276 1.00 0.00 C ATOM 779 CD GLU A 49 -3.981 1.460 -9.622 1.00 0.00 C ATOM 780 OE1 GLU A 49 -4.555 0.417 -9.887 1.00 0.00 O ATOM 781 OE2 GLU A 49 -4.424 2.308 -8.865 1.00 0.00 O ATOM 0 H GLU A 49 -0.819 -0.221 -12.861 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.056 1.633 -10.697 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.343 -0.382 -10.701 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.590 0.151 -9.210 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.108 2.521 -9.753 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.768 2.048 -11.306 1.00 0.00 H new ATOM 788 N ALA A 50 0.875 -0.487 -9.348 1.00 0.00 N ATOM 789 CA ALA A 50 1.811 -1.501 -8.872 1.00 0.00 C ATOM 790 C ALA A 50 1.357 -2.047 -7.521 1.00 0.00 C ATOM 791 O ALA A 50 0.728 -1.345 -6.736 1.00 0.00 O ATOM 792 CB ALA A 50 3.214 -0.906 -8.729 1.00 0.00 C ATOM 0 H ALA A 50 0.545 0.158 -8.630 1.00 0.00 H new ATOM 0 HA ALA A 50 1.836 -2.311 -9.601 1.00 0.00 H new ATOM 0 HB1 ALA A 50 3.901 -1.674 -8.373 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.553 -0.537 -9.697 1.00 0.00 H new ATOM 0 HB3 ALA A 50 3.189 -0.083 -8.015 1.00 0.00 H new ATOM 798 N CYS A 51 1.681 -3.309 -7.262 1.00 0.00 N ATOM 799 CA CYS A 51 1.295 -3.941 -6.002 1.00 0.00 C ATOM 800 C CYS A 51 2.428 -3.887 -4.981 1.00 0.00 C ATOM 801 O CYS A 51 3.607 -3.865 -5.332 1.00 0.00 O ATOM 802 CB CYS A 51 0.915 -5.403 -6.235 1.00 0.00 C ATOM 803 SG CYS A 51 -0.800 -5.507 -6.812 1.00 0.00 S ATOM 0 H CYS A 51 2.204 -3.910 -7.899 1.00 0.00 H new ATOM 0 HA CYS A 51 0.440 -3.389 -5.612 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.584 -5.849 -6.971 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.033 -5.971 -5.312 1.00 0.00 H new ATOM 808 N ALA A 52 2.041 -3.875 -3.708 1.00 0.00 N ATOM 809 CA ALA A 52 3.007 -3.834 -2.613 1.00 0.00 C ATOM 810 C ALA A 52 2.343 -4.309 -1.324 1.00 0.00 C ATOM 811 O ALA A 52 1.162 -4.657 -1.314 1.00 0.00 O ATOM 812 CB ALA A 52 3.543 -2.413 -2.416 1.00 0.00 C ATOM 0 H ALA A 52 1.066 -3.893 -3.409 1.00 0.00 H new ATOM 0 HA ALA A 52 3.840 -4.491 -2.863 1.00 0.00 H new ATOM 0 HB1 ALA A 52 4.261 -2.405 -1.596 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.033 -2.079 -3.330 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.717 -1.742 -2.181 1.00 0.00 H new ATOM 818 N LEU A 53 3.108 -4.322 -0.237 1.00 0.00 N ATOM 819 CA LEU A 53 2.567 -4.760 1.049 1.00 0.00 C ATOM 820 C LEU A 53 1.860 -3.605 1.760 1.00 0.00 C ATOM 821 O LEU A 53 0.634 -3.522 1.753 1.00 0.00 O ATOM 822 CB LEU A 53 3.681 -5.311 1.949 1.00 0.00 C ATOM 823 CG LEU A 53 3.982 -6.803 1.778 1.00 0.00 C ATOM 824 CD1 LEU A 53 2.697 -7.613 1.956 1.00 0.00 C ATOM 825 CD2 LEU A 53 4.549 -7.050 0.379 1.00 0.00 C ATOM 0 H LEU A 53 4.088 -4.040 -0.217 1.00 0.00 H new ATOM 0 HA LEU A 53 1.845 -5.553 0.853 1.00 0.00 H new ATOM 0 HB2 LEU A 53 4.594 -4.748 1.755 1.00 0.00 H new ATOM 0 HB3 LEU A 53 3.409 -5.129 2.989 1.00 0.00 H new ATOM 0 HG LEU A 53 4.710 -7.112 2.528 1.00 0.00 H new ATOM 0 HD11 LEU A 53 2.916 -8.674 1.834 1.00 0.00 H new ATOM 0 HD12 LEU A 53 2.292 -7.439 2.953 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.966 -7.305 1.209 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.764 -8.111 0.256 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.820 -6.738 -0.369 1.00 0.00 H new ATOM 0 HD23 LEU A 53 5.467 -6.477 0.252 1.00 0.00 H new ATOM 837 N ASP A 54 2.652 -2.720 2.368 1.00 0.00 N ATOM 838 CA ASP A 54 2.115 -1.557 3.088 1.00 0.00 C ATOM 839 C ASP A 54 3.243 -0.799 3.788 1.00 0.00 C ATOM 840 O ASP A 54 3.377 0.415 3.637 1.00 0.00 O ATOM 841 CB ASP A 54 1.069 -1.978 4.133 1.00 0.00 C ATOM 842 CG ASP A 54 0.474 -0.742 4.809 1.00 0.00 C ATOM 843 OD1 ASP A 54 0.171 0.207 4.103 1.00 0.00 O ATOM 844 OD2 ASP A 54 0.332 -0.764 6.020 1.00 0.00 O ATOM 0 H ASP A 54 3.670 -2.784 2.378 1.00 0.00 H new ATOM 0 HA ASP A 54 1.635 -0.911 2.353 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.279 -2.557 3.655 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.530 -2.624 4.880 1.00 0.00 H new ATOM 849 N THR A 55 4.046 -1.523 4.564 1.00 0.00 N ATOM 850 CA THR A 55 5.148 -0.893 5.287 1.00 0.00 C ATOM 851 C THR A 55 6.473 -1.592 4.977 1.00 0.00 C ATOM 852 O THR A 55 7.242 -1.934 5.878 1.00 0.00 O ATOM 853 CB THR A 55 4.888 -0.939 6.795 1.00 0.00 C ATOM 854 OG1 THR A 55 6.021 -0.427 7.484 1.00 0.00 O ATOM 855 CG2 THR A 55 4.636 -2.384 7.227 1.00 0.00 C ATOM 0 H THR A 55 3.958 -2.529 4.707 1.00 0.00 H new ATOM 0 HA THR A 55 5.214 0.145 4.962 1.00 0.00 H new ATOM 0 HB THR A 55 4.013 -0.334 7.033 1.00 0.00 H new ATOM 0 HG1 THR A 55 6.788 -1.019 7.338 1.00 0.00 H new ATOM 0 HG21 THR A 55 4.451 -2.416 8.301 1.00 0.00 H new ATOM 0 HG22 THR A 55 3.768 -2.776 6.697 1.00 0.00 H new ATOM 0 HG23 THR A 55 5.510 -2.992 6.991 1.00 0.00 H new ATOM 863 N VAL A 56 6.732 -1.799 3.690 1.00 0.00 N ATOM 864 CA VAL A 56 7.967 -2.458 3.263 1.00 0.00 C ATOM 865 C VAL A 56 9.192 -1.659 3.712 1.00 0.00 C ATOM 866 O VAL A 56 10.203 -2.220 4.134 1.00 0.00 O ATOM 867 CB VAL A 56 8.002 -2.590 1.735 1.00 0.00 C ATOM 868 CG1 VAL A 56 6.834 -3.453 1.264 1.00 0.00 C ATOM 869 CG2 VAL A 56 7.893 -1.203 1.094 1.00 0.00 C ATOM 0 H VAL A 56 6.111 -1.524 2.929 1.00 0.00 H new ATOM 0 HA VAL A 56 7.990 -3.447 3.721 1.00 0.00 H new ATOM 0 HB VAL A 56 8.942 -3.056 1.441 1.00 0.00 H new ATOM 0 HG11 VAL A 56 6.863 -3.544 0.178 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.909 -4.443 1.713 1.00 0.00 H new ATOM 0 HG13 VAL A 56 5.894 -2.989 1.564 1.00 0.00 H new ATOM 0 HG21 VAL A 56 7.918 -1.301 0.009 1.00 0.00 H new ATOM 0 HG22 VAL A 56 6.955 -0.736 1.395 1.00 0.00 H new ATOM 0 HG23 VAL A 56 8.728 -0.584 1.422 1.00 0.00 H new ATOM 879 N GLY A 57 9.085 -0.342 3.590 1.00 0.00 N ATOM 880 CA GLY A 57 10.178 0.556 3.953 1.00 0.00 C ATOM 881 C GLY A 57 10.277 1.668 2.920 1.00 0.00 C ATOM 882 O GLY A 57 10.154 2.850 3.242 1.00 0.00 O ATOM 0 H GLY A 57 8.251 0.131 3.242 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.004 0.978 4.943 1.00 0.00 H new ATOM 0 HA3 GLY A 57 11.117 0.004 4.002 1.00 0.00 H new ATOM 886 N TRP A 58 10.469 1.271 1.664 1.00 0.00 N ATOM 887 CA TRP A 58 10.546 2.241 0.577 1.00 0.00 C ATOM 888 C TRP A 58 9.172 2.888 0.340 1.00 0.00 C ATOM 889 O TRP A 58 9.066 3.924 -0.314 1.00 0.00 O ATOM 890 CB TRP A 58 11.051 1.571 -0.711 1.00 0.00 C ATOM 891 CG TRP A 58 10.076 0.541 -1.198 1.00 0.00 C ATOM 892 CD1 TRP A 58 10.194 -0.797 -1.023 1.00 0.00 C ATOM 893 CD2 TRP A 58 8.852 0.748 -1.953 1.00 0.00 C ATOM 894 NE1 TRP A 58 9.110 -1.420 -1.622 1.00 0.00 N ATOM 895 CE2 TRP A 58 8.259 -0.508 -2.211 1.00 0.00 C ATOM 896 CE3 TRP A 58 8.206 1.896 -2.431 1.00 0.00 C ATOM 897 CZ2 TRP A 58 7.065 -0.617 -2.926 1.00 0.00 C ATOM 898 CZ3 TRP A 58 7.009 1.793 -3.153 1.00 0.00 C ATOM 899 CH2 TRP A 58 6.439 0.538 -3.400 1.00 0.00 C ATOM 0 H TRP A 58 10.573 0.298 1.377 1.00 0.00 H new ATOM 0 HA TRP A 58 11.254 3.020 0.860 1.00 0.00 H new ATOM 0 HB2 TRP A 58 11.204 2.326 -1.482 1.00 0.00 H new ATOM 0 HB3 TRP A 58 12.018 1.103 -0.527 1.00 0.00 H new ATOM 0 HD1 TRP A 58 10.999 -1.296 -0.503 1.00 0.00 H new ATOM 0 HE1 TRP A 58 8.960 -2.429 -1.627 1.00 0.00 H new ATOM 0 HE3 TRP A 58 8.634 2.869 -2.241 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 6.629 -1.587 -3.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 6.524 2.685 -3.520 1.00 0.00 H new ATOM 0 HH2 TRP A 58 5.516 0.463 -3.956 1.00 0.00 H new ATOM 910 N VAL A 59 8.124 2.273 0.895 1.00 0.00 N ATOM 911 CA VAL A 59 6.778 2.807 0.760 1.00 0.00 C ATOM 912 C VAL A 59 6.642 4.054 1.635 1.00 0.00 C ATOM 913 O VAL A 59 5.945 5.001 1.284 1.00 0.00 O ATOM 914 CB VAL A 59 5.751 1.734 1.193 1.00 0.00 C ATOM 915 CG1 VAL A 59 4.348 2.336 1.374 1.00 0.00 C ATOM 916 CG2 VAL A 59 5.688 0.631 0.131 1.00 0.00 C ATOM 0 H VAL A 59 8.187 1.411 1.437 1.00 0.00 H new ATOM 0 HA VAL A 59 6.588 3.077 -0.279 1.00 0.00 H new ATOM 0 HB VAL A 59 6.075 1.325 2.150 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.653 1.554 1.678 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.380 3.111 2.140 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.015 2.771 0.432 1.00 0.00 H new ATOM 0 HG21 VAL A 59 4.965 -0.126 0.435 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.384 1.061 -0.823 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.671 0.172 0.025 1.00 0.00 H new ATOM 926 N GLN A 60 7.308 4.027 2.787 1.00 0.00 N ATOM 927 CA GLN A 60 7.245 5.152 3.722 1.00 0.00 C ATOM 928 C GLN A 60 7.732 6.439 3.068 1.00 0.00 C ATOM 929 O GLN A 60 7.086 7.480 3.174 1.00 0.00 O ATOM 930 CB GLN A 60 8.087 4.886 4.985 1.00 0.00 C ATOM 931 CG GLN A 60 7.906 3.440 5.496 1.00 0.00 C ATOM 932 CD GLN A 60 6.424 3.061 5.551 1.00 0.00 C ATOM 933 OE1 GLN A 60 5.926 2.330 4.594 1.00 0.00 O flip ATOM 934 NE2 GLN A 60 5.710 3.437 6.480 1.00 0.00 N flip ATOM 0 H GLN A 60 7.892 3.249 3.095 1.00 0.00 H new ATOM 0 HA GLN A 60 6.199 5.263 4.008 1.00 0.00 H new ATOM 0 HB2 GLN A 60 9.139 5.066 4.766 1.00 0.00 H new ATOM 0 HB3 GLN A 60 7.800 5.588 5.768 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.438 2.750 4.841 1.00 0.00 H new ATOM 0 HG3 GLN A 60 8.347 3.343 6.488 1.00 0.00 H new ATOM 0 HE21 GLN A 60 6.104 4.009 7.227 1.00 0.00 H new ATOM 0 HE22 GLN A 60 4.724 3.177 6.503 1.00 0.00 H new ATOM 943 N ARG A 61 8.877 6.371 2.391 1.00 0.00 N ATOM 944 CA ARG A 61 9.407 7.565 1.739 1.00 0.00 C ATOM 945 C ARG A 61 8.504 7.977 0.571 1.00 0.00 C ATOM 946 O ARG A 61 8.406 9.156 0.234 1.00 0.00 O ATOM 947 CB ARG A 61 10.854 7.350 1.260 1.00 0.00 C ATOM 948 CG ARG A 61 10.907 6.315 0.137 1.00 0.00 C ATOM 949 CD ARG A 61 12.354 6.144 -0.328 1.00 0.00 C ATOM 950 NE ARG A 61 12.587 4.779 -0.805 1.00 0.00 N ATOM 951 CZ ARG A 61 13.796 4.365 -1.215 1.00 0.00 C ATOM 952 NH1 ARG A 61 14.831 5.171 -1.203 1.00 0.00 N ATOM 953 NH2 ARG A 61 13.946 3.138 -1.633 1.00 0.00 N ATOM 0 H ARG A 61 9.441 5.528 2.281 1.00 0.00 H new ATOM 0 HA ARG A 61 9.421 8.371 2.473 1.00 0.00 H new ATOM 0 HB2 ARG A 61 11.270 8.295 0.910 1.00 0.00 H new ATOM 0 HB3 ARG A 61 11.473 7.020 2.094 1.00 0.00 H new ATOM 0 HG2 ARG A 61 10.511 5.362 0.487 1.00 0.00 H new ATOM 0 HG3 ARG A 61 10.281 6.634 -0.696 1.00 0.00 H new ATOM 0 HD2 ARG A 61 12.571 6.855 -1.125 1.00 0.00 H new ATOM 0 HD3 ARG A 61 13.034 6.368 0.494 1.00 0.00 H new ATOM 0 HE ARG A 61 11.806 4.123 -0.826 1.00 0.00 H new ATOM 0 HH11 ARG A 61 14.725 6.132 -0.878 1.00 0.00 H new ATOM 0 HH12 ARG A 61 15.741 4.837 -1.519 1.00 0.00 H new ATOM 0 HH21 ARG A 61 13.148 2.503 -1.646 1.00 0.00 H new ATOM 0 HH22 ARG A 61 14.861 2.814 -1.947 1.00 0.00 H new ATOM 967 N HIS A 62 7.827 6.993 -0.025 1.00 0.00 N ATOM 968 CA HIS A 62 6.915 7.273 -1.132 1.00 0.00 C ATOM 969 C HIS A 62 5.607 7.866 -0.615 1.00 0.00 C ATOM 970 O HIS A 62 5.073 8.818 -1.180 1.00 0.00 O ATOM 971 CB HIS A 62 6.595 5.996 -1.914 1.00 0.00 C ATOM 972 CG HIS A 62 7.680 5.722 -2.919 1.00 0.00 C ATOM 973 ND1 HIS A 62 8.977 5.408 -2.551 1.00 0.00 N ATOM 974 CD2 HIS A 62 7.672 5.731 -4.291 1.00 0.00 C ATOM 975 CE1 HIS A 62 9.691 5.250 -3.682 1.00 0.00 C ATOM 976 NE2 HIS A 62 8.941 5.432 -4.770 1.00 0.00 N ATOM 0 H HIS A 62 7.892 6.009 0.237 1.00 0.00 H new ATOM 0 HA HIS A 62 7.411 7.988 -1.789 1.00 0.00 H new ATOM 0 HB2 HIS A 62 6.502 5.154 -1.228 1.00 0.00 H new ATOM 0 HB3 HIS A 62 5.636 6.101 -2.422 1.00 0.00 H new ATOM 0 HD1 HIS A 62 9.328 5.314 -1.598 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.809 5.939 -4.906 1.00 0.00 H new ATOM 0 HE1 HIS A 62 10.743 5.006 -3.705 1.00 0.00 H new ATOM 984 N ARG A 63 5.095 7.281 0.462 1.00 0.00 N ATOM 985 CA ARG A 63 3.837 7.747 1.050 1.00 0.00 C ATOM 986 C ARG A 63 4.054 8.998 1.897 1.00 0.00 C ATOM 987 O ARG A 63 3.144 9.809 2.063 1.00 0.00 O ATOM 988 CB ARG A 63 3.185 6.653 1.906 1.00 0.00 C ATOM 989 CG ARG A 63 4.150 6.172 2.993 1.00 0.00 C ATOM 990 CD ARG A 63 3.742 6.757 4.348 1.00 0.00 C ATOM 991 NE ARG A 63 2.423 6.262 4.749 1.00 0.00 N ATOM 992 CZ ARG A 63 2.232 5.005 5.173 1.00 0.00 C ATOM 993 NH1 ARG A 63 3.226 4.153 5.245 1.00 0.00 N ATOM 994 NH2 ARG A 63 1.033 4.622 5.518 1.00 0.00 N ATOM 0 H ARG A 63 5.524 6.491 0.944 1.00 0.00 H new ATOM 0 HA ARG A 63 3.169 7.992 0.225 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.274 7.037 2.365 1.00 0.00 H new ATOM 0 HB3 ARG A 63 2.894 5.814 1.274 1.00 0.00 H new ATOM 0 HG2 ARG A 63 4.144 5.083 3.041 1.00 0.00 H new ATOM 0 HG3 ARG A 63 5.168 6.475 2.748 1.00 0.00 H new ATOM 0 HD2 ARG A 63 4.481 6.489 5.103 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.725 7.845 4.290 1.00 0.00 H new ATOM 0 HE ARG A 63 1.624 6.894 4.704 1.00 0.00 H new ATOM 0 HH11 ARG A 63 4.166 4.442 4.976 1.00 0.00 H new ATOM 0 HH12 ARG A 63 3.059 3.201 5.570 1.00 0.00 H new ATOM 0 HH21 ARG A 63 0.253 5.277 5.463 1.00 0.00 H new ATOM 0 HH22 ARG A 63 0.876 3.668 5.842 1.00 0.00 H new ATOM 1008 N LYS A 64 5.267 9.161 2.418 1.00 0.00 N ATOM 1009 CA LYS A 64 5.572 10.338 3.226 1.00 0.00 C ATOM 1010 C LYS A 64 5.547 11.590 2.348 1.00 0.00 C ATOM 1011 O LYS A 64 5.237 12.686 2.815 1.00 0.00 O ATOM 1012 CB LYS A 64 6.951 10.205 3.882 1.00 0.00 C ATOM 1013 CG LYS A 64 7.198 11.395 4.817 1.00 0.00 C ATOM 1014 CD LYS A 64 8.188 10.989 5.909 1.00 0.00 C ATOM 1015 CE LYS A 64 8.070 11.956 7.089 1.00 0.00 C ATOM 1016 NZ LYS A 64 8.849 11.428 8.245 1.00 0.00 N ATOM 0 H LYS A 64 6.041 8.507 2.299 1.00 0.00 H new ATOM 0 HA LYS A 64 4.818 10.421 4.008 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.009 9.272 4.443 1.00 0.00 H new ATOM 0 HB3 LYS A 64 7.726 10.165 3.116 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.591 12.240 4.251 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.259 11.720 5.265 1.00 0.00 H new ATOM 0 HD2 LYS A 64 7.985 9.970 6.238 1.00 0.00 H new ATOM 0 HD3 LYS A 64 9.205 11.000 5.516 1.00 0.00 H new ATOM 0 HE2 LYS A 64 8.443 12.940 6.805 1.00 0.00 H new ATOM 0 HE3 LYS A 64 7.024 12.080 7.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 8.769 12.085 9.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 8.474 10.498 8.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 9.849 11.332 7.975 1.00 0.00 H new ATOM 1030 N MET A 65 5.877 11.411 1.069 1.00 0.00 N ATOM 1031 CA MET A 65 5.890 12.530 0.131 1.00 0.00 C ATOM 1032 C MET A 65 4.584 12.583 -0.659 1.00 0.00 C ATOM 1033 O MET A 65 3.988 13.646 -0.830 1.00 0.00 O ATOM 1034 CB MET A 65 7.057 12.388 -0.848 1.00 0.00 C ATOM 1035 CG MET A 65 8.379 12.459 -0.078 1.00 0.00 C ATOM 1036 SD MET A 65 8.990 14.164 -0.069 1.00 0.00 S ATOM 1037 CE MET A 65 10.054 14.015 1.387 1.00 0.00 C ATOM 0 H MET A 65 6.136 10.512 0.663 1.00 0.00 H new ATOM 0 HA MET A 65 6.003 13.450 0.705 1.00 0.00 H new ATOM 0 HB2 MET A 65 6.985 11.440 -1.382 1.00 0.00 H new ATOM 0 HB3 MET A 65 7.016 13.179 -1.596 1.00 0.00 H new ATOM 0 HG2 MET A 65 8.235 12.109 0.944 1.00 0.00 H new ATOM 0 HG3 MET A 65 9.115 11.801 -0.539 1.00 0.00 H new ATOM 0 HE1 MET A 65 10.541 14.971 1.581 1.00 0.00 H new ATOM 0 HE2 MET A 65 9.452 13.733 2.251 1.00 0.00 H new ATOM 0 HE3 MET A 65 10.811 13.251 1.208 1.00 0.00 H new ATOM 1047 N LEU A 66 4.149 11.421 -1.141 1.00 0.00 N ATOM 1048 CA LEU A 66 2.912 11.342 -1.916 1.00 0.00 C ATOM 1049 C LEU A 66 1.734 11.015 -1.004 1.00 0.00 C ATOM 1050 O LEU A 66 1.891 10.869 0.207 1.00 0.00 O ATOM 1051 CB LEU A 66 3.020 10.268 -3.000 1.00 0.00 C ATOM 1052 CG LEU A 66 3.902 10.634 -4.198 1.00 0.00 C ATOM 1053 CD1 LEU A 66 3.275 11.807 -4.953 1.00 0.00 C ATOM 1054 CD2 LEU A 66 5.296 11.036 -3.709 1.00 0.00 C ATOM 0 H LEU A 66 4.628 10.530 -1.011 1.00 0.00 H new ATOM 0 HA LEU A 66 2.750 12.311 -2.387 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.410 9.356 -2.548 1.00 0.00 H new ATOM 0 HB3 LEU A 66 2.018 10.040 -3.364 1.00 0.00 H new ATOM 0 HG LEU A 66 3.984 9.772 -4.860 1.00 0.00 H new ATOM 0 HD11 LEU A 66 3.902 12.068 -5.805 1.00 0.00 H new ATOM 0 HD12 LEU A 66 2.283 11.524 -5.305 1.00 0.00 H new ATOM 0 HD13 LEU A 66 3.192 12.666 -4.287 1.00 0.00 H new ATOM 0 HD21 LEU A 66 5.921 11.296 -4.564 1.00 0.00 H new ATOM 0 HD22 LEU A 66 5.214 11.896 -3.045 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.747 10.203 -3.170 1.00 0.00 H new ATOM 1066 N ARG A 67 0.548 10.907 -1.598 1.00 0.00 N ATOM 1067 CA ARG A 67 -0.653 10.601 -0.824 1.00 0.00 C ATOM 1068 C ARG A 67 -1.553 9.633 -1.584 1.00 0.00 C ATOM 1069 O ARG A 67 -1.228 9.192 -2.686 1.00 0.00 O ATOM 1070 CB ARG A 67 -1.435 11.879 -0.520 1.00 0.00 C ATOM 1071 CG ARG A 67 -1.740 12.616 -1.826 1.00 0.00 C ATOM 1072 CD ARG A 67 -2.899 13.589 -1.606 1.00 0.00 C ATOM 1073 NE ARG A 67 -4.057 12.894 -1.038 1.00 0.00 N ATOM 1074 CZ ARG A 67 -5.066 13.553 -0.450 1.00 0.00 C ATOM 1075 NH1 ARG A 67 -5.060 14.861 -0.353 1.00 0.00 N ATOM 1076 NH2 ARG A 67 -6.072 12.880 0.038 1.00 0.00 N ATOM 0 H ARG A 67 0.393 11.025 -2.599 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.337 10.138 0.111 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -2.363 11.635 -0.003 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -0.858 12.521 0.146 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -0.857 13.157 -2.165 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -1.995 11.901 -2.608 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.586 14.391 -0.937 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.175 14.053 -2.553 1.00 0.00 H new ATOM 0 HE ARG A 67 -4.097 11.876 -1.092 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.278 15.397 -0.729 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -5.838 15.343 0.098 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -6.086 11.862 -0.030 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -6.845 13.372 0.487 1.00 0.00 H new ATOM 1090 N HIS A 68 -2.692 9.303 -0.973 1.00 0.00 N ATOM 1091 CA HIS A 68 -3.652 8.376 -1.581 1.00 0.00 C ATOM 1092 C HIS A 68 -3.977 8.780 -3.019 1.00 0.00 C ATOM 1093 O HIS A 68 -4.325 9.927 -3.297 1.00 0.00 O ATOM 1094 CB HIS A 68 -4.951 8.345 -0.772 1.00 0.00 C ATOM 1095 CG HIS A 68 -5.526 6.954 -0.785 1.00 0.00 C ATOM 1096 ND1 HIS A 68 -6.173 6.432 -1.895 1.00 0.00 N ATOM 1097 CD2 HIS A 68 -5.559 5.965 0.166 1.00 0.00 C ATOM 1098 CE1 HIS A 68 -6.563 5.182 -1.586 1.00 0.00 C ATOM 1099 NE2 HIS A 68 -6.215 4.848 -0.340 1.00 0.00 N ATOM 0 H HIS A 68 -2.973 9.662 -0.060 1.00 0.00 H new ATOM 0 HA HIS A 68 -3.193 7.387 -1.584 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -4.759 8.660 0.254 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -5.669 9.049 -1.192 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -5.139 6.043 1.158 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -7.093 4.528 -2.263 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -6.392 3.964 0.137 1.00 0.00 H new ATOM 1107 N CYS A 69 -3.854 7.815 -3.921 1.00 0.00 N ATOM 1108 CA CYS A 69 -4.132 8.060 -5.333 1.00 0.00 C ATOM 1109 C CYS A 69 -5.589 8.506 -5.529 1.00 0.00 C ATOM 1110 O CYS A 69 -6.508 7.710 -5.334 1.00 0.00 O ATOM 1111 CB CYS A 69 -3.897 6.787 -6.146 1.00 0.00 C ATOM 1112 SG CYS A 69 -2.149 6.329 -6.058 1.00 0.00 S ATOM 0 H CYS A 69 -3.566 6.861 -3.704 1.00 0.00 H new ATOM 0 HA CYS A 69 -3.461 8.848 -5.675 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -4.516 5.977 -5.760 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.190 6.946 -7.184 1.00 0.00 H new