USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 338 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 33 CYS SG : rot -62:sc= -1.12 USER MOD Set 1.2: A 35 HIS : no HD1:sc= -0.889 K(o=-5.8,f=-6.9) USER MOD Set 1.3: A 37 CYS SG : rot 60:sc= -0.602 USER MOD Set 1.4: A 49 CYS SG : rot -20:sc= -1.01 USER MOD Set 1.5: A 51 MET CE :methyl -146:sc= -1.64! (180deg=-1.1) USER MOD Set 1.6: A 52 CYS SG : rot -61:sc= -0.539 USER MOD Set 2.1: A 18 CYS SG : rot 167:sc= -0.866 USER MOD Set 2.2: A 21 CYS SG : rot -50:sc= 0.635 USER MOD Set 2.3: A 39 CYS SG : rot 138:sc= -0.735 USER MOD Set 2.4: A 42 CYS SG : rot 118:sc= 0.445 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= -0.0745 K(o=-0.074,f=-0.95) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0725 X(o=-0.073,f=-0.071) USER MOD Single : A 36 THR OG1 : rot 52:sc= 0.552 USER MOD Single : A 44 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.369) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.177 K(o=-0.18,f=-1.9!) USER MOD Single : A 48 GLN : amide:sc= -0.251 X(o=-0.25,f=-0.018) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 GLN :FLIP amide:sc= -0.479! F(o=-1.2,f=-0.48!) USER MOD Single : A 59 SER OG : rot 180:sc= -0.0408 USER MOD ----------------------------------------------------------------- ATOM 211 N CYS A 18 -3.973 -5.673 5.008 1.00 0.00 N ATOM 212 CA CYS A 18 -3.567 -4.374 5.530 1.00 0.00 C ATOM 213 C CYS A 18 -3.479 -4.402 7.052 1.00 0.00 C ATOM 214 O CYS A 18 -4.401 -4.857 7.730 1.00 0.00 O ATOM 215 CB CYS A 18 -4.553 -3.291 5.084 1.00 0.00 C ATOM 216 SG CYS A 18 -4.197 -1.638 5.760 1.00 0.00 S ATOM 0 HA CYS A 18 -2.579 -4.143 5.132 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.547 -3.236 3.995 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.559 -3.585 5.383 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.893 -0.747 5.118 1.00 0.00 H new ATOM 221 N VAL A 19 -2.365 -3.911 7.585 1.00 0.00 N ATOM 222 CA VAL A 19 -2.156 -3.879 9.027 1.00 0.00 C ATOM 223 C VAL A 19 -2.519 -2.515 9.605 1.00 0.00 C ATOM 224 O VAL A 19 -1.906 -2.053 10.567 1.00 0.00 O ATOM 225 CB VAL A 19 -0.695 -4.205 9.391 1.00 0.00 C ATOM 226 CG1 VAL A 19 -0.256 -5.502 8.727 1.00 0.00 C ATOM 227 CG2 VAL A 19 0.221 -3.057 8.996 1.00 0.00 C ATOM 0 H VAL A 19 -1.593 -3.530 7.039 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.808 -4.639 9.457 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.628 -4.337 10.471 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.778 -5.716 8.995 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -0.895 -6.318 9.065 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.337 -5.402 7.645 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.249 -3.304 9.260 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.153 -2.891 7.921 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.082 -2.152 9.523 1.00 0.00 H new ATOM 237 N VAL A 20 -3.522 -1.876 9.010 1.00 0.00 N ATOM 238 CA VAL A 20 -3.969 -0.564 9.467 1.00 0.00 C ATOM 239 C VAL A 20 -5.469 -0.561 9.740 1.00 0.00 C ATOM 240 O VAL A 20 -5.909 -0.244 10.845 1.00 0.00 O ATOM 241 CB VAL A 20 -3.643 0.529 8.433 1.00 0.00 C ATOM 242 CG1 VAL A 20 -4.134 1.885 8.919 1.00 0.00 C ATOM 243 CG2 VAL A 20 -2.149 0.565 8.148 1.00 0.00 C ATOM 0 H VAL A 20 -4.040 -2.244 8.212 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.434 -0.349 10.392 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.161 0.292 7.503 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.895 2.646 8.176 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.213 1.849 9.068 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.646 2.132 9.862 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.937 1.343 7.415 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.608 0.778 9.070 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.830 -0.400 7.755 1.00 0.00 H new ATOM 253 N CYS A 21 -6.250 -0.914 8.724 1.00 0.00 N ATOM 254 CA CYS A 21 -7.702 -0.952 8.854 1.00 0.00 C ATOM 255 C CYS A 21 -8.203 -2.390 8.940 1.00 0.00 C ATOM 256 O CYS A 21 -9.194 -2.673 9.613 1.00 0.00 O ATOM 257 CB CYS A 21 -8.359 -0.241 7.669 1.00 0.00 C ATOM 258 SG CYS A 21 -8.038 -1.029 6.058 1.00 0.00 S ATOM 0 H CYS A 21 -5.902 -1.178 7.802 1.00 0.00 H new ATOM 0 HA CYS A 21 -7.973 -0.436 9.775 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.436 -0.202 7.834 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.004 0.789 7.635 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.763 -1.245 5.927 1.00 0.00 H new ATOM 263 N GLN A 22 -7.512 -3.294 8.253 1.00 0.00 N ATOM 264 CA GLN A 22 -7.888 -4.703 8.252 1.00 0.00 C ATOM 265 C GLN A 22 -9.285 -4.893 7.671 1.00 0.00 C ATOM 266 O GLN A 22 -10.099 -5.637 8.217 1.00 0.00 O ATOM 267 CB GLN A 22 -7.832 -5.268 9.673 1.00 0.00 C ATOM 268 CG GLN A 22 -6.441 -5.240 10.284 1.00 0.00 C ATOM 269 CD GLN A 22 -6.395 -5.877 11.659 1.00 0.00 C ATOM 270 OE1 GLN A 22 -7.130 -5.482 12.564 1.00 0.00 O ATOM 271 NE2 GLN A 22 -5.528 -6.870 11.823 1.00 0.00 N ATOM 0 H GLN A 22 -6.690 -3.076 7.690 1.00 0.00 H new ATOM 0 HA GLN A 22 -7.178 -5.243 7.626 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.510 -4.699 10.308 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -8.194 -6.296 9.661 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -5.748 -5.760 9.623 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -6.100 -4.207 10.355 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -4.938 -7.165 11.045 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -5.453 -7.337 12.727 1.00 0.00 H new ATOM 280 N ASN A 23 -9.556 -4.214 6.561 1.00 0.00 N ATOM 281 CA ASN A 23 -10.856 -4.309 5.906 1.00 0.00 C ATOM 282 C ASN A 23 -10.694 -4.533 4.406 1.00 0.00 C ATOM 283 O ASN A 23 -11.452 -5.286 3.795 1.00 0.00 O ATOM 284 CB ASN A 23 -11.670 -3.038 6.158 1.00 0.00 C ATOM 285 CG ASN A 23 -13.165 -3.285 6.084 1.00 0.00 C ATOM 286 OD1 ASN A 23 -13.656 -4.325 6.521 1.00 0.00 O ATOM 287 ND2 ASN A 23 -13.896 -2.325 5.528 1.00 0.00 N ATOM 0 H ASN A 23 -8.894 -3.593 6.097 1.00 0.00 H new ATOM 0 HA ASN A 23 -11.387 -5.163 6.328 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.419 -2.638 7.140 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -11.393 -2.281 5.425 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -14.907 -2.434 5.450 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -13.446 -1.479 5.179 1.00 0.00 H new ATOM 294 N GLY A 24 -9.700 -3.874 3.818 1.00 0.00 N ATOM 295 CA GLY A 24 -9.456 -4.015 2.394 1.00 0.00 C ATOM 296 C GLY A 24 -8.172 -4.766 2.098 1.00 0.00 C ATOM 297 O GLY A 24 -7.306 -4.897 2.963 1.00 0.00 O ATOM 0 H GLY A 24 -9.059 -3.245 4.302 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.294 -4.539 1.935 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.409 -3.027 1.937 1.00 0.00 H new ATOM 301 N THR A 25 -8.049 -5.262 0.870 1.00 0.00 N ATOM 302 CA THR A 25 -6.864 -6.005 0.462 1.00 0.00 C ATOM 303 C THR A 25 -5.779 -5.068 -0.058 1.00 0.00 C ATOM 304 O THR A 25 -6.028 -4.239 -0.934 1.00 0.00 O ATOM 305 CB THR A 25 -7.198 -7.041 -0.628 1.00 0.00 C ATOM 306 OG1 THR A 25 -5.994 -7.639 -1.120 1.00 0.00 O ATOM 307 CG2 THR A 25 -7.954 -6.391 -1.778 1.00 0.00 C ATOM 0 H THR A 25 -8.756 -5.162 0.142 1.00 0.00 H new ATOM 0 HA THR A 25 -6.497 -6.525 1.347 1.00 0.00 H new ATOM 0 HB THR A 25 -7.831 -7.810 -0.186 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.215 -8.298 -1.811 1.00 0.00 H new ATOM 0 HG21 THR A 25 -8.179 -7.141 -2.536 1.00 0.00 H new ATOM 0 HG22 THR A 25 -8.884 -5.961 -1.405 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.341 -5.604 -2.218 1.00 0.00 H new ATOM 315 N VAL A 26 -4.575 -5.206 0.486 1.00 0.00 N ATOM 316 CA VAL A 26 -3.451 -4.373 0.076 1.00 0.00 C ATOM 317 C VAL A 26 -3.003 -4.712 -1.341 1.00 0.00 C ATOM 318 O VAL A 26 -2.745 -5.871 -1.661 1.00 0.00 O ATOM 319 CB VAL A 26 -2.254 -4.533 1.032 1.00 0.00 C ATOM 320 CG1 VAL A 26 -2.552 -3.883 2.375 1.00 0.00 C ATOM 321 CG2 VAL A 26 -1.907 -6.004 1.208 1.00 0.00 C ATOM 0 H VAL A 26 -4.352 -5.887 1.212 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.796 -3.340 0.108 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.392 -4.029 0.595 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.695 -4.006 3.037 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.748 -2.821 2.230 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.427 -4.356 2.822 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.059 -6.099 1.886 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.765 -6.533 1.623 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.648 -6.435 0.241 1.00 0.00 H new ATOM 331 N ASN A 27 -2.914 -3.692 -2.189 1.00 0.00 N ATOM 332 CA ASN A 27 -2.498 -3.882 -3.573 1.00 0.00 C ATOM 333 C ASN A 27 -1.425 -2.870 -3.963 1.00 0.00 C ATOM 334 O ASN A 27 -1.381 -2.404 -5.101 1.00 0.00 O ATOM 335 CB ASN A 27 -3.701 -3.752 -4.511 1.00 0.00 C ATOM 336 CG ASN A 27 -3.469 -4.432 -5.846 1.00 0.00 C ATOM 337 OD1 ASN A 27 -3.396 -5.659 -5.926 1.00 0.00 O ATOM 338 ND2 ASN A 27 -3.350 -3.637 -6.903 1.00 0.00 N ATOM 0 H ASN A 27 -3.125 -2.725 -1.941 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.079 -4.884 -3.666 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.579 -4.186 -4.033 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.917 -2.696 -4.677 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.191 -4.038 -7.827 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.417 -2.625 -6.790 1.00 0.00 H new ATOM 345 N TRP A 28 -0.560 -2.538 -3.010 1.00 0.00 N ATOM 346 CA TRP A 28 0.514 -1.582 -3.254 1.00 0.00 C ATOM 347 C TRP A 28 1.771 -1.968 -2.480 1.00 0.00 C ATOM 348 O TRP A 28 1.697 -2.375 -1.320 1.00 0.00 O ATOM 349 CB TRP A 28 0.070 -0.173 -2.859 1.00 0.00 C ATOM 350 CG TRP A 28 -0.943 0.414 -3.794 1.00 0.00 C ATOM 351 CD1 TRP A 28 -2.296 0.227 -3.759 1.00 0.00 C ATOM 352 CD2 TRP A 28 -0.685 1.281 -4.904 1.00 0.00 C ATOM 353 NE1 TRP A 28 -2.893 0.926 -4.781 1.00 0.00 N ATOM 354 CE2 TRP A 28 -1.927 1.582 -5.497 1.00 0.00 C ATOM 355 CE3 TRP A 28 0.475 1.834 -5.454 1.00 0.00 C ATOM 356 CZ2 TRP A 28 -2.039 2.409 -6.611 1.00 0.00 C ATOM 357 CZ3 TRP A 28 0.362 2.655 -6.559 1.00 0.00 C ATOM 358 CH2 TRP A 28 -0.887 2.936 -7.128 1.00 0.00 C ATOM 0 H TRP A 28 -0.582 -2.916 -2.063 1.00 0.00 H new ATOM 0 HA TRP A 28 0.746 -1.597 -4.319 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.348 -0.200 -1.853 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.943 0.479 -2.824 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.819 -0.380 -3.035 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.894 0.952 -4.975 1.00 0.00 H new ATOM 0 HE3 TRP A 28 1.442 1.623 -5.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.001 2.627 -7.051 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.252 3.088 -6.992 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.942 3.582 -7.992 1.00 0.00 H new ATOM 369 N VAL A 29 2.923 -1.837 -3.129 1.00 0.00 N ATOM 370 CA VAL A 29 4.196 -2.171 -2.501 1.00 0.00 C ATOM 371 C VAL A 29 4.971 -0.913 -2.127 1.00 0.00 C ATOM 372 O VAL A 29 5.147 -0.011 -2.948 1.00 0.00 O ATOM 373 CB VAL A 29 5.068 -3.040 -3.427 1.00 0.00 C ATOM 374 CG1 VAL A 29 4.321 -4.301 -3.834 1.00 0.00 C ATOM 375 CG2 VAL A 29 5.499 -2.248 -4.652 1.00 0.00 C ATOM 0 H VAL A 29 3.001 -1.502 -4.089 1.00 0.00 H new ATOM 0 HA VAL A 29 3.964 -2.735 -1.597 1.00 0.00 H new ATOM 0 HB VAL A 29 5.964 -3.336 -2.881 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.952 -4.903 -4.488 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.067 -4.877 -2.944 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.407 -4.028 -4.362 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.114 -2.878 -5.295 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.617 -1.920 -5.202 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.075 -1.378 -4.338 1.00 0.00 H new ATOM 385 N LEU A 30 5.433 -0.857 -0.883 1.00 0.00 N ATOM 386 CA LEU A 30 6.189 0.292 -0.397 1.00 0.00 C ATOM 387 C LEU A 30 7.688 0.073 -0.584 1.00 0.00 C ATOM 388 O LEU A 30 8.396 -0.285 0.358 1.00 0.00 O ATOM 389 CB LEU A 30 5.879 0.546 1.078 1.00 0.00 C ATOM 390 CG LEU A 30 4.409 0.784 1.424 1.00 0.00 C ATOM 391 CD1 LEU A 30 4.228 0.918 2.927 1.00 0.00 C ATOM 392 CD2 LEU A 30 3.887 2.023 0.710 1.00 0.00 C ATOM 0 H LEU A 30 5.297 -1.595 -0.192 1.00 0.00 H new ATOM 0 HA LEU A 30 5.891 1.165 -0.978 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.234 -0.308 1.655 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.453 1.413 1.405 1.00 0.00 H new ATOM 0 HG LEU A 30 3.833 -0.077 1.085 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.175 1.087 3.153 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.562 0.003 3.417 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.817 1.760 3.291 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.839 2.177 0.968 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.468 2.892 1.018 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.979 1.888 -0.368 1.00 0.00 H new ATOM 404 N LEU A 31 8.166 0.293 -1.803 1.00 0.00 N ATOM 405 CA LEU A 31 9.581 0.122 -2.113 1.00 0.00 C ATOM 406 C LEU A 31 10.432 1.118 -1.333 1.00 0.00 C ATOM 407 O LEU A 31 9.956 2.161 -0.883 1.00 0.00 O ATOM 408 CB LEU A 31 9.819 0.297 -3.614 1.00 0.00 C ATOM 409 CG LEU A 31 9.476 -0.907 -4.493 1.00 0.00 C ATOM 410 CD1 LEU A 31 8.991 -0.449 -5.860 1.00 0.00 C ATOM 411 CD2 LEU A 31 10.681 -1.826 -4.631 1.00 0.00 C ATOM 0 H LEU A 31 7.594 0.590 -2.594 1.00 0.00 H new ATOM 0 HA LEU A 31 9.873 -0.886 -1.820 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.234 1.150 -3.957 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.869 0.547 -3.768 1.00 0.00 H new ATOM 0 HG LEU A 31 8.672 -1.466 -4.015 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.752 -1.319 -6.471 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.100 0.168 -5.742 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.773 0.133 -6.347 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.419 -2.677 -5.259 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.506 -1.278 -5.087 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.982 -2.182 -3.646 1.00 0.00 H new ATOM 423 N PRO A 32 11.723 0.793 -1.170 1.00 0.00 N ATOM 424 CA PRO A 32 12.301 -0.445 -1.701 1.00 0.00 C ATOM 425 C PRO A 32 11.795 -1.682 -0.966 1.00 0.00 C ATOM 426 O PRO A 32 11.383 -2.661 -1.590 1.00 0.00 O ATOM 427 CB PRO A 32 13.803 -0.263 -1.469 1.00 0.00 C ATOM 428 CG PRO A 32 13.899 0.686 -0.325 1.00 0.00 C ATOM 429 CD PRO A 32 12.719 1.609 -0.453 1.00 0.00 C ATOM 0 HA PRO A 32 12.033 -0.605 -2.745 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.285 -1.213 -1.237 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.295 0.136 -2.356 1.00 0.00 H new ATOM 0 HG2 PRO A 32 13.877 0.154 0.626 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.835 1.243 -0.357 1.00 0.00 H new ATOM 0 HD2 PRO A 32 12.351 1.928 0.522 1.00 0.00 H new ATOM 0 HD3 PRO A 32 12.973 2.512 -1.008 1.00 0.00 H new ATOM 437 N CYS A 33 11.828 -1.631 0.361 1.00 0.00 N ATOM 438 CA CYS A 33 11.373 -2.748 1.181 1.00 0.00 C ATOM 439 C CYS A 33 10.294 -3.548 0.458 1.00 0.00 C ATOM 440 O CYS A 33 10.280 -4.777 0.508 1.00 0.00 O ATOM 441 CB CYS A 33 10.836 -2.238 2.520 1.00 0.00 C ATOM 442 SG CYS A 33 9.059 -1.842 2.506 1.00 0.00 S ATOM 0 H CYS A 33 12.165 -0.828 0.892 1.00 0.00 H new ATOM 0 HA CYS A 33 12.224 -3.404 1.365 1.00 0.00 H new ATOM 0 HB2 CYS A 33 11.023 -2.991 3.285 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.394 -1.347 2.807 1.00 0.00 H new ATOM 0 HG CYS A 33 8.833 -0.892 1.648 1.00 0.00 H new ATOM 447 N ARG A 34 9.389 -2.841 -0.211 1.00 0.00 N ATOM 448 CA ARG A 34 8.305 -3.485 -0.943 1.00 0.00 C ATOM 449 C ARG A 34 7.401 -4.269 0.003 1.00 0.00 C ATOM 450 O ARG A 34 7.168 -5.463 -0.190 1.00 0.00 O ATOM 451 CB ARG A 34 8.868 -4.418 -2.017 1.00 0.00 C ATOM 452 CG ARG A 34 8.006 -4.501 -3.265 1.00 0.00 C ATOM 453 CD ARG A 34 8.709 -5.263 -4.378 1.00 0.00 C ATOM 454 NE ARG A 34 7.764 -5.817 -5.344 1.00 0.00 N ATOM 455 CZ ARG A 34 8.057 -6.817 -6.169 1.00 0.00 C ATOM 456 NH1 ARG A 34 9.263 -7.368 -6.145 1.00 0.00 N ATOM 457 NH2 ARG A 34 7.144 -7.266 -7.019 1.00 0.00 N ATOM 0 H ARG A 34 9.385 -1.822 -0.261 1.00 0.00 H new ATOM 0 HA ARG A 34 7.712 -2.706 -1.423 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.865 -4.077 -2.296 1.00 0.00 H new ATOM 0 HB3 ARG A 34 8.980 -5.417 -1.596 1.00 0.00 H new ATOM 0 HG2 ARG A 34 7.063 -4.993 -3.025 1.00 0.00 H new ATOM 0 HG3 ARG A 34 7.763 -3.495 -3.608 1.00 0.00 H new ATOM 0 HD2 ARG A 34 9.403 -4.597 -4.891 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.301 -6.070 -3.947 1.00 0.00 H new ATOM 0 HE ARG A 34 6.828 -5.414 -5.388 1.00 0.00 H new ATOM 0 HH11 ARG A 34 9.968 -7.024 -5.493 1.00 0.00 H new ATOM 0 HH12 ARG A 34 9.486 -8.135 -6.779 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.216 -6.844 -7.040 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.370 -8.033 -7.652 1.00 0.00 H new ATOM 471 N HIS A 35 6.894 -3.590 1.028 1.00 0.00 N ATOM 472 CA HIS A 35 6.015 -4.223 2.005 1.00 0.00 C ATOM 473 C HIS A 35 4.562 -3.826 1.766 1.00 0.00 C ATOM 474 O HIS A 35 4.163 -2.692 2.040 1.00 0.00 O ATOM 475 CB HIS A 35 6.435 -3.839 3.424 1.00 0.00 C ATOM 476 CG HIS A 35 7.723 -4.467 3.858 1.00 0.00 C ATOM 477 ND1 HIS A 35 8.457 -4.013 4.933 1.00 0.00 N ATOM 478 CD2 HIS A 35 8.407 -5.522 3.356 1.00 0.00 C ATOM 479 CE1 HIS A 35 9.538 -4.760 5.073 1.00 0.00 C ATOM 480 NE2 HIS A 35 9.532 -5.683 4.128 1.00 0.00 N ATOM 0 H HIS A 35 7.077 -2.602 1.203 1.00 0.00 H new ATOM 0 HA HIS A 35 6.101 -5.303 1.889 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.530 -2.755 3.485 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.647 -4.129 4.118 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.121 -6.125 2.507 1.00 0.00 H new ATOM 0 HE1 HIS A 35 10.297 -4.637 5.831 1.00 0.00 H new ATOM 0 HE2 HIS A 35 10.246 -6.399 3.993 1.00 0.00 H new ATOM 488 N THR A 36 3.772 -4.764 1.254 1.00 0.00 N ATOM 489 CA THR A 36 2.364 -4.512 0.976 1.00 0.00 C ATOM 490 C THR A 36 1.536 -4.555 2.255 1.00 0.00 C ATOM 491 O THR A 36 0.982 -5.597 2.612 1.00 0.00 O ATOM 492 CB THR A 36 1.796 -5.534 -0.025 1.00 0.00 C ATOM 493 OG1 THR A 36 2.035 -6.865 0.446 1.00 0.00 O ATOM 494 CG2 THR A 36 2.427 -5.355 -1.397 1.00 0.00 C ATOM 0 H THR A 36 4.084 -5.707 1.023 1.00 0.00 H new ATOM 0 HA THR A 36 2.302 -3.515 0.539 1.00 0.00 H new ATOM 0 HB THR A 36 0.722 -5.367 -0.112 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.717 -6.947 1.369 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.010 -6.088 -2.088 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.219 -4.350 -1.765 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.505 -5.498 -1.323 1.00 0.00 H new ATOM 502 N CYS A 37 1.454 -3.421 2.942 1.00 0.00 N ATOM 503 CA CYS A 37 0.692 -3.330 4.182 1.00 0.00 C ATOM 504 C CYS A 37 -0.163 -2.068 4.203 1.00 0.00 C ATOM 505 O CYS A 37 -0.335 -1.439 5.249 1.00 0.00 O ATOM 506 CB CYS A 37 1.634 -3.343 5.386 1.00 0.00 C ATOM 507 SG CYS A 37 2.077 -5.000 5.960 1.00 0.00 S ATOM 0 H CYS A 37 1.906 -2.551 2.661 1.00 0.00 H new ATOM 0 HA CYS A 37 0.031 -4.195 4.238 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.545 -2.804 5.126 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.165 -2.799 6.206 1.00 0.00 H new ATOM 0 HG CYS A 37 2.671 -5.647 5.001 1.00 0.00 H new ATOM 513 N LEU A 38 -0.697 -1.701 3.043 1.00 0.00 N ATOM 514 CA LEU A 38 -1.534 -0.511 2.929 1.00 0.00 C ATOM 515 C LEU A 38 -2.474 -0.622 1.733 1.00 0.00 C ATOM 516 O LEU A 38 -2.032 -0.772 0.593 1.00 0.00 O ATOM 517 CB LEU A 38 -0.663 0.739 2.794 1.00 0.00 C ATOM 518 CG LEU A 38 0.070 1.185 4.059 1.00 0.00 C ATOM 519 CD1 LEU A 38 0.907 2.425 3.782 1.00 0.00 C ATOM 520 CD2 LEU A 38 -0.919 1.448 5.185 1.00 0.00 C ATOM 0 H LEU A 38 -0.566 -2.210 2.169 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.135 -0.430 3.835 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.077 0.560 2.014 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.292 1.561 2.454 1.00 0.00 H new ATOM 0 HG LEU A 38 0.738 0.382 4.370 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.421 2.728 4.694 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.641 2.203 3.008 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.259 3.234 3.446 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.379 1.764 6.077 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.613 2.233 4.884 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.475 0.536 5.402 1.00 0.00 H new ATOM 532 N CYS A 39 -3.774 -0.542 1.998 1.00 0.00 N ATOM 533 CA CYS A 39 -4.778 -0.631 0.945 1.00 0.00 C ATOM 534 C CYS A 39 -4.616 0.509 -0.057 1.00 0.00 C ATOM 535 O CYS A 39 -3.967 1.516 0.231 1.00 0.00 O ATOM 536 CB CYS A 39 -6.184 -0.600 1.548 1.00 0.00 C ATOM 537 SG CYS A 39 -6.409 -1.716 2.969 1.00 0.00 S ATOM 0 H CYS A 39 -4.157 -0.415 2.935 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.637 -1.576 0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.411 0.419 1.861 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.905 -0.864 0.775 1.00 0.00 H new ATOM 0 HG CYS A 39 -7.091 -1.108 3.894 1.00 0.00 H new ATOM 542 N ASP A 40 -5.211 0.344 -1.233 1.00 0.00 N ATOM 543 CA ASP A 40 -5.136 1.359 -2.277 1.00 0.00 C ATOM 544 C ASP A 40 -5.315 2.756 -1.692 1.00 0.00 C ATOM 545 O ASP A 40 -4.828 3.740 -2.246 1.00 0.00 O ATOM 546 CB ASP A 40 -6.197 1.101 -3.347 1.00 0.00 C ATOM 547 CG ASP A 40 -5.840 -0.066 -4.248 1.00 0.00 C ATOM 548 OD1 ASP A 40 -5.230 -1.034 -3.749 1.00 0.00 O ATOM 549 OD2 ASP A 40 -6.170 -0.009 -5.451 1.00 0.00 O ATOM 0 H ASP A 40 -5.751 -0.483 -1.487 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.148 1.301 -2.735 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.155 0.904 -2.865 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.324 1.998 -3.953 1.00 0.00 H new ATOM 554 N GLY A 41 -6.019 2.835 -0.567 1.00 0.00 N ATOM 555 CA GLY A 41 -6.253 4.116 0.074 1.00 0.00 C ATOM 556 C GLY A 41 -5.260 4.397 1.184 1.00 0.00 C ATOM 557 O GLY A 41 -4.668 5.475 1.240 1.00 0.00 O ATOM 0 H GLY A 41 -6.432 2.035 -0.088 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -6.194 4.909 -0.672 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.264 4.136 0.481 1.00 0.00 H new ATOM 561 N CYS A 42 -5.076 3.426 2.072 1.00 0.00 N ATOM 562 CA CYS A 42 -4.149 3.574 3.188 1.00 0.00 C ATOM 563 C CYS A 42 -2.733 3.842 2.688 1.00 0.00 C ATOM 564 O CYS A 42 -1.871 4.291 3.442 1.00 0.00 O ATOM 565 CB CYS A 42 -4.165 2.318 4.061 1.00 0.00 C ATOM 566 SG CYS A 42 -5.836 1.713 4.464 1.00 0.00 S ATOM 0 H CYS A 42 -5.557 2.527 2.040 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.471 4.427 3.785 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.617 1.526 3.550 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.632 2.527 4.989 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.995 0.519 3.975 1.00 0.00 H new ATOM 571 N VAL A 43 -2.501 3.562 1.408 1.00 0.00 N ATOM 572 CA VAL A 43 -1.191 3.774 0.806 1.00 0.00 C ATOM 573 C VAL A 43 -0.755 5.229 0.933 1.00 0.00 C ATOM 574 O VAL A 43 0.389 5.518 1.285 1.00 0.00 O ATOM 575 CB VAL A 43 -1.187 3.376 -0.682 1.00 0.00 C ATOM 576 CG1 VAL A 43 -2.215 4.189 -1.455 1.00 0.00 C ATOM 577 CG2 VAL A 43 0.201 3.555 -1.278 1.00 0.00 C ATOM 0 H VAL A 43 -3.203 3.188 0.770 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.488 3.140 1.347 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.458 2.323 -0.759 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -2.198 3.894 -2.504 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -3.208 4.007 -1.043 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.977 5.249 -1.372 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.185 3.269 -2.330 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.503 4.599 -1.190 1.00 0.00 H new ATOM 0 HG23 VAL A 43 0.911 2.926 -0.742 1.00 0.00 H new ATOM 587 N LYS A 44 -1.675 6.143 0.644 1.00 0.00 N ATOM 588 CA LYS A 44 -1.389 7.571 0.728 1.00 0.00 C ATOM 589 C LYS A 44 -1.619 8.089 2.143 1.00 0.00 C ATOM 590 O LYS A 44 -1.171 9.181 2.495 1.00 0.00 O ATOM 591 CB LYS A 44 -2.263 8.346 -0.260 1.00 0.00 C ATOM 592 CG LYS A 44 -3.734 8.371 0.119 1.00 0.00 C ATOM 593 CD LYS A 44 -4.049 9.528 1.052 1.00 0.00 C ATOM 594 CE LYS A 44 -4.505 10.757 0.280 1.00 0.00 C ATOM 595 NZ LYS A 44 -3.365 11.649 -0.066 1.00 0.00 N ATOM 0 H LYS A 44 -2.626 5.920 0.349 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.341 7.722 0.471 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.897 9.370 -0.330 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.159 7.902 -1.250 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.342 8.453 -0.782 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.003 7.431 0.600 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.827 9.229 1.755 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.165 9.774 1.640 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.012 10.445 -0.633 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.232 11.310 0.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -3.726 12.589 -0.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -2.731 11.736 0.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -2.840 11.246 -0.869 1.00 0.00 H new ATOM 609 N TYR A 45 -2.319 7.301 2.951 1.00 0.00 N ATOM 610 CA TYR A 45 -2.609 7.682 4.328 1.00 0.00 C ATOM 611 C TYR A 45 -1.323 7.940 5.105 1.00 0.00 C ATOM 612 O TYR A 45 -1.247 8.865 5.914 1.00 0.00 O ATOM 613 CB TYR A 45 -3.427 6.589 5.021 1.00 0.00 C ATOM 614 CG TYR A 45 -4.919 6.743 4.840 1.00 0.00 C ATOM 615 CD1 TYR A 45 -5.448 7.234 3.652 1.00 0.00 C ATOM 616 CD2 TYR A 45 -5.801 6.398 5.856 1.00 0.00 C ATOM 617 CE1 TYR A 45 -6.811 7.377 3.483 1.00 0.00 C ATOM 618 CE2 TYR A 45 -7.166 6.536 5.695 1.00 0.00 C ATOM 619 CZ TYR A 45 -7.667 7.026 4.507 1.00 0.00 C ATOM 620 OH TYR A 45 -9.026 7.166 4.344 1.00 0.00 O ATOM 0 H TYR A 45 -2.696 6.394 2.676 1.00 0.00 H new ATOM 0 HA TYR A 45 -3.190 8.604 4.308 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -3.121 5.617 4.634 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.196 6.595 6.086 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.782 7.508 2.848 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.413 6.015 6.788 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -7.205 7.762 2.554 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.837 6.262 6.495 1.00 0.00 H new ATOM 0 HH TYR A 45 -9.485 6.873 5.159 1.00 0.00 H new ATOM 630 N PHE A 46 -0.311 7.116 4.852 1.00 0.00 N ATOM 631 CA PHE A 46 0.974 7.253 5.527 1.00 0.00 C ATOM 632 C PHE A 46 2.118 7.281 4.518 1.00 0.00 C ATOM 633 O PHE A 46 2.248 6.384 3.686 1.00 0.00 O ATOM 634 CB PHE A 46 1.180 6.104 6.516 1.00 0.00 C ATOM 635 CG PHE A 46 -0.081 5.678 7.212 1.00 0.00 C ATOM 636 CD1 PHE A 46 -0.568 6.398 8.292 1.00 0.00 C ATOM 637 CD2 PHE A 46 -0.779 4.560 6.787 1.00 0.00 C ATOM 638 CE1 PHE A 46 -1.729 6.010 8.934 1.00 0.00 C ATOM 639 CE2 PHE A 46 -1.941 4.168 7.425 1.00 0.00 C ATOM 640 CZ PHE A 46 -2.416 4.892 8.502 1.00 0.00 C ATOM 0 H PHE A 46 -0.356 6.346 4.184 1.00 0.00 H new ATOM 0 HA PHE A 46 0.970 8.197 6.073 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.599 5.249 5.985 1.00 0.00 H new ATOM 0 HB3 PHE A 46 1.914 6.406 7.263 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.034 7.272 8.636 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -0.411 3.988 5.948 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.099 6.581 9.773 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -2.478 3.296 7.082 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.321 4.585 9.004 1.00 0.00 H new ATOM 650 N GLN A 47 2.945 8.319 4.598 1.00 0.00 N ATOM 651 CA GLN A 47 4.077 8.465 3.691 1.00 0.00 C ATOM 652 C GLN A 47 5.244 7.587 4.131 1.00 0.00 C ATOM 653 O GLN A 47 6.406 7.939 3.930 1.00 0.00 O ATOM 654 CB GLN A 47 4.519 9.928 3.626 1.00 0.00 C ATOM 655 CG GLN A 47 3.796 10.736 2.561 1.00 0.00 C ATOM 656 CD GLN A 47 4.304 10.445 1.163 1.00 0.00 C ATOM 657 OE1 GLN A 47 4.078 9.364 0.620 1.00 0.00 O ATOM 658 NE2 GLN A 47 4.995 11.412 0.571 1.00 0.00 N ATOM 0 H GLN A 47 2.852 9.071 5.281 1.00 0.00 H new ATOM 0 HA GLN A 47 3.760 8.144 2.699 1.00 0.00 H new ATOM 0 HB2 GLN A 47 4.352 10.393 4.598 1.00 0.00 H new ATOM 0 HB3 GLN A 47 5.591 9.967 3.434 1.00 0.00 H new ATOM 0 HG2 GLN A 47 2.729 10.519 2.608 1.00 0.00 H new ATOM 0 HG3 GLN A 47 3.915 11.799 2.773 1.00 0.00 H new ATOM 0 HE21 GLN A 47 5.159 12.293 1.058 1.00 0.00 H new ATOM 0 HE22 GLN A 47 5.362 11.274 -0.371 1.00 0.00 H new ATOM 667 N GLN A 48 4.925 6.445 4.731 1.00 0.00 N ATOM 668 CA GLN A 48 5.949 5.519 5.200 1.00 0.00 C ATOM 669 C GLN A 48 5.379 4.112 5.355 1.00 0.00 C ATOM 670 O GLN A 48 4.178 3.896 5.189 1.00 0.00 O ATOM 671 CB GLN A 48 6.528 5.996 6.532 1.00 0.00 C ATOM 672 CG GLN A 48 7.729 6.915 6.379 1.00 0.00 C ATOM 673 CD GLN A 48 8.463 7.140 7.687 1.00 0.00 C ATOM 674 OE1 GLN A 48 8.061 7.971 8.501 1.00 0.00 O ATOM 675 NE2 GLN A 48 9.546 6.401 7.894 1.00 0.00 N ATOM 0 H GLN A 48 3.967 6.139 4.904 1.00 0.00 H new ATOM 0 HA GLN A 48 6.745 5.490 4.456 1.00 0.00 H new ATOM 0 HB2 GLN A 48 5.751 6.518 7.091 1.00 0.00 H new ATOM 0 HB3 GLN A 48 6.818 5.128 7.124 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.417 6.488 5.649 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.399 7.875 5.982 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.843 5.724 7.192 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.081 6.510 8.756 1.00 0.00 H new ATOM 684 N CYS A 49 6.248 3.158 5.675 1.00 0.00 N ATOM 685 CA CYS A 49 5.833 1.772 5.851 1.00 0.00 C ATOM 686 C CYS A 49 5.374 1.521 7.285 1.00 0.00 C ATOM 687 O CYS A 49 6.126 1.693 8.243 1.00 0.00 O ATOM 688 CB CYS A 49 6.980 0.825 5.499 1.00 0.00 C ATOM 689 SG CYS A 49 6.480 -0.918 5.329 1.00 0.00 S ATOM 0 H CYS A 49 7.245 3.321 5.818 1.00 0.00 H new ATOM 0 HA CYS A 49 4.995 1.582 5.180 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.435 1.154 4.565 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.747 0.898 6.270 1.00 0.00 H new ATOM 0 HG CYS A 49 5.348 -1.106 5.940 1.00 0.00 H new ATOM 694 N PRO A 50 4.108 1.103 7.436 1.00 0.00 N ATOM 695 CA PRO A 50 3.519 0.818 8.748 1.00 0.00 C ATOM 696 C PRO A 50 4.112 -0.431 9.390 1.00 0.00 C ATOM 697 O PRO A 50 3.623 -0.905 10.415 1.00 0.00 O ATOM 698 CB PRO A 50 2.036 0.607 8.434 1.00 0.00 C ATOM 699 CG PRO A 50 2.010 0.169 7.011 1.00 0.00 C ATOM 700 CD PRO A 50 3.153 0.877 6.338 1.00 0.00 C ATOM 0 HA PRO A 50 3.706 1.620 9.462 1.00 0.00 H new ATOM 0 HB2 PRO A 50 1.596 -0.146 9.088 1.00 0.00 H new ATOM 0 HB3 PRO A 50 1.466 1.525 8.576 1.00 0.00 H new ATOM 0 HG2 PRO A 50 2.121 -0.913 6.934 1.00 0.00 H new ATOM 0 HG3 PRO A 50 1.061 0.426 6.541 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.590 0.271 5.544 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.833 1.815 5.884 1.00 0.00 H new ATOM 708 N MET A 51 5.168 -0.960 8.780 1.00 0.00 N ATOM 709 CA MET A 51 5.828 -2.155 9.294 1.00 0.00 C ATOM 710 C MET A 51 7.283 -1.863 9.647 1.00 0.00 C ATOM 711 O MET A 51 7.683 -1.964 10.807 1.00 0.00 O ATOM 712 CB MET A 51 5.757 -3.285 8.266 1.00 0.00 C ATOM 713 CG MET A 51 4.534 -4.173 8.422 1.00 0.00 C ATOM 714 SD MET A 51 4.840 -5.875 7.909 1.00 0.00 S ATOM 715 CE MET A 51 5.426 -5.623 6.235 1.00 0.00 C ATOM 0 H MET A 51 5.585 -0.580 7.930 1.00 0.00 H new ATOM 0 HA MET A 51 5.308 -2.466 10.200 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.758 -2.855 7.265 1.00 0.00 H new ATOM 0 HB3 MET A 51 6.654 -3.898 8.350 1.00 0.00 H new ATOM 0 HG2 MET A 51 4.214 -4.164 9.464 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.714 -3.762 7.833 1.00 0.00 H new ATOM 0 HE1 MET A 51 5.099 -6.452 5.607 1.00 0.00 H new ATOM 0 HE2 MET A 51 5.021 -4.690 5.844 1.00 0.00 H new ATOM 0 HE3 MET A 51 6.515 -5.574 6.234 1.00 0.00 H new ATOM 725 N CYS A 52 8.070 -1.502 8.640 1.00 0.00 N ATOM 726 CA CYS A 52 9.480 -1.196 8.843 1.00 0.00 C ATOM 727 C CYS A 52 9.698 0.309 8.974 1.00 0.00 C ATOM 728 O CYS A 52 10.747 0.757 9.434 1.00 0.00 O ATOM 729 CB CYS A 52 10.315 -1.744 7.683 1.00 0.00 C ATOM 730 SG CYS A 52 10.065 -0.864 6.107 1.00 0.00 S ATOM 0 H CYS A 52 7.755 -1.414 7.674 1.00 0.00 H new ATOM 0 HA CYS A 52 9.799 -1.673 9.770 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.370 -1.692 7.952 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.073 -2.797 7.541 1.00 0.00 H new ATOM 0 HG CYS A 52 8.823 -0.977 5.739 1.00 0.00 H new ATOM 735 N ARG A 53 8.698 1.083 8.564 1.00 0.00 N ATOM 736 CA ARG A 53 8.780 2.538 8.634 1.00 0.00 C ATOM 737 C ARG A 53 9.911 3.062 7.754 1.00 0.00 C ATOM 738 O ARG A 53 10.696 3.910 8.178 1.00 0.00 O ATOM 739 CB ARG A 53 8.994 2.988 10.080 1.00 0.00 C ATOM 740 CG ARG A 53 7.830 2.655 11.000 1.00 0.00 C ATOM 741 CD ARG A 53 6.620 3.528 10.706 1.00 0.00 C ATOM 742 NE ARG A 53 6.806 4.898 11.176 1.00 0.00 N ATOM 743 CZ ARG A 53 5.856 5.826 11.130 1.00 0.00 C ATOM 744 NH1 ARG A 53 4.660 5.532 10.639 1.00 0.00 N ATOM 745 NH2 ARG A 53 6.102 7.051 11.579 1.00 0.00 N ATOM 0 H ARG A 53 7.822 0.728 8.180 1.00 0.00 H new ATOM 0 HA ARG A 53 7.839 2.948 8.268 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.898 2.519 10.468 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.162 4.065 10.095 1.00 0.00 H new ATOM 0 HG2 ARG A 53 7.560 1.606 10.882 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.135 2.791 12.038 1.00 0.00 H new ATOM 0 HD2 ARG A 53 6.431 3.536 9.633 1.00 0.00 H new ATOM 0 HD3 ARG A 53 5.739 3.098 11.182 1.00 0.00 H new ATOM 0 HE ARG A 53 7.715 5.157 11.561 1.00 0.00 H new ATOM 0 HH11 ARG A 53 4.467 4.591 10.295 1.00 0.00 H new ATOM 0 HH12 ARG A 53 3.933 6.247 10.605 1.00 0.00 H new ATOM 0 HH21 ARG A 53 7.020 7.280 11.959 1.00 0.00 H new ATOM 0 HH22 ARG A 53 5.373 7.763 11.544 1.00 0.00 H new ATOM 759 N GLN A 54 9.986 2.551 6.531 1.00 0.00 N ATOM 760 CA GLN A 54 11.022 2.967 5.592 1.00 0.00 C ATOM 761 C GLN A 54 10.497 4.038 4.641 1.00 0.00 C ATOM 762 O GLN A 54 9.461 3.859 3.999 1.00 0.00 O ATOM 763 CB GLN A 54 11.530 1.765 4.794 1.00 0.00 C ATOM 764 CG GLN A 54 12.616 2.116 3.791 1.00 0.00 C ATOM 765 CD GLN A 54 13.964 2.348 4.446 1.00 0.00 C ATOM 766 OE1 GLN A 54 14.354 3.488 4.704 1.00 0.00 O ATOM 767 NE2 GLN A 54 14.684 1.267 4.720 1.00 0.00 N ATOM 0 H GLN A 54 9.343 1.849 6.166 1.00 0.00 H new ATOM 0 HA GLN A 54 11.848 3.389 6.165 1.00 0.00 H new ATOM 0 HB2 GLN A 54 11.915 1.016 5.486 1.00 0.00 H new ATOM 0 HB3 GLN A 54 10.692 1.310 4.266 1.00 0.00 H new ATOM 0 HG2 GLN A 54 12.705 1.311 3.061 1.00 0.00 H new ATOM 0 HG3 GLN A 54 12.324 3.012 3.243 1.00 0.00 H new ATOM 0 HE21 GLN A 54 14.323 0.342 4.489 1.00 0.00 H new ATOM 0 HE22 GLN A 54 15.599 1.362 5.161 1.00 0.00 H new ATOM 776 N PHE A 55 11.217 5.151 4.556 1.00 0.00 N ATOM 777 CA PHE A 55 10.823 6.252 3.684 1.00 0.00 C ATOM 778 C PHE A 55 10.407 5.736 2.311 1.00 0.00 C ATOM 779 O PHE A 55 11.231 5.230 1.549 1.00 0.00 O ATOM 780 CB PHE A 55 11.972 7.252 3.539 1.00 0.00 C ATOM 781 CG PHE A 55 11.867 8.111 2.311 1.00 0.00 C ATOM 782 CD1 PHE A 55 10.863 9.058 2.196 1.00 0.00 C ATOM 783 CD2 PHE A 55 12.775 7.972 1.273 1.00 0.00 C ATOM 784 CE1 PHE A 55 10.765 9.848 1.066 1.00 0.00 C ATOM 785 CE2 PHE A 55 12.682 8.760 0.142 1.00 0.00 C ATOM 786 CZ PHE A 55 11.676 9.700 0.039 1.00 0.00 C ATOM 0 H PHE A 55 12.077 5.315 5.080 1.00 0.00 H new ATOM 0 HA PHE A 55 9.969 6.754 4.138 1.00 0.00 H new ATOM 0 HB2 PHE A 55 11.999 7.893 4.420 1.00 0.00 H new ATOM 0 HB3 PHE A 55 12.916 6.708 3.512 1.00 0.00 H new ATOM 0 HD1 PHE A 55 10.149 9.180 2.997 1.00 0.00 H new ATOM 0 HD2 PHE A 55 13.565 7.239 1.349 1.00 0.00 H new ATOM 0 HE1 PHE A 55 9.976 10.581 0.986 1.00 0.00 H new ATOM 0 HE2 PHE A 55 13.395 8.641 -0.660 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.602 10.318 -0.843 1.00 0.00 H new ATOM 796 N VAL A 56 9.121 5.866 2.000 1.00 0.00 N ATOM 797 CA VAL A 56 8.593 5.414 0.719 1.00 0.00 C ATOM 798 C VAL A 56 9.028 6.340 -0.412 1.00 0.00 C ATOM 799 O VAL A 56 8.534 7.461 -0.533 1.00 0.00 O ATOM 800 CB VAL A 56 7.056 5.334 0.741 1.00 0.00 C ATOM 801 CG1 VAL A 56 6.522 4.929 -0.625 1.00 0.00 C ATOM 802 CG2 VAL A 56 6.588 4.364 1.814 1.00 0.00 C ATOM 0 H VAL A 56 8.425 6.281 2.619 1.00 0.00 H new ATOM 0 HA VAL A 56 8.997 4.417 0.544 1.00 0.00 H new ATOM 0 HB VAL A 56 6.662 6.322 0.980 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.434 4.878 -0.590 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.827 5.666 -1.368 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.923 3.953 -0.897 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.499 4.320 1.815 1.00 0.00 H new ATOM 0 HG22 VAL A 56 6.991 3.372 1.609 1.00 0.00 H new ATOM 0 HG23 VAL A 56 6.938 4.703 2.789 1.00 0.00 H new ATOM 812 N GLN A 57 9.953 5.863 -1.238 1.00 0.00 N ATOM 813 CA GLN A 57 10.454 6.649 -2.360 1.00 0.00 C ATOM 814 C GLN A 57 9.703 6.307 -3.642 1.00 0.00 C ATOM 815 O GLN A 57 9.485 7.169 -4.493 1.00 0.00 O ATOM 816 CB GLN A 57 11.952 6.407 -2.551 1.00 0.00 C ATOM 817 CG GLN A 57 12.271 5.100 -3.260 1.00 0.00 C ATOM 818 CD GLN A 57 13.761 4.883 -3.439 1.00 0.00 C ATOM 819 OE1 GLN A 57 14.438 4.503 -2.362 1.00 0.00 O flip ATOM 820 NE2 GLN A 57 14.297 5.054 -4.535 1.00 0.00 N flip ATOM 0 H GLN A 57 10.371 4.937 -1.152 1.00 0.00 H new ATOM 0 HA GLN A 57 10.290 7.703 -2.135 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.375 7.233 -3.122 1.00 0.00 H new ATOM 0 HB3 GLN A 57 12.440 6.410 -1.576 1.00 0.00 H new ATOM 0 HG2 GLN A 57 11.852 4.270 -2.690 1.00 0.00 H new ATOM 0 HG3 GLN A 57 11.787 5.093 -4.236 1.00 0.00 H new ATOM 0 HE21 GLN A 57 13.738 5.346 -5.336 1.00 0.00 H new ATOM 0 HE22 GLN A 57 15.300 4.903 -4.641 1.00 0.00 H new ATOM 829 N GLU A 58 9.311 5.044 -3.774 1.00 0.00 N ATOM 830 CA GLU A 58 8.586 4.588 -4.955 1.00 0.00 C ATOM 831 C GLU A 58 7.542 3.541 -4.581 1.00 0.00 C ATOM 832 O GLU A 58 7.752 2.736 -3.673 1.00 0.00 O ATOM 833 CB GLU A 58 9.558 4.010 -5.985 1.00 0.00 C ATOM 834 CG GLU A 58 10.615 3.100 -5.383 1.00 0.00 C ATOM 835 CD GLU A 58 11.930 3.156 -6.135 1.00 0.00 C ATOM 836 OE1 GLU A 58 12.593 4.215 -6.092 1.00 0.00 O ATOM 837 OE2 GLU A 58 12.297 2.143 -6.766 1.00 0.00 O ATOM 0 H GLU A 58 9.483 4.318 -3.078 1.00 0.00 H new ATOM 0 HA GLU A 58 8.075 5.446 -5.390 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.993 3.452 -6.732 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.051 4.830 -6.506 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.783 3.382 -4.344 1.00 0.00 H new ATOM 0 HG3 GLU A 58 10.246 2.074 -5.379 1.00 0.00 H new ATOM 844 N SER A 59 6.416 3.559 -5.287 1.00 0.00 N ATOM 845 CA SER A 59 5.335 2.615 -5.027 1.00 0.00 C ATOM 846 C SER A 59 4.574 2.294 -6.310 1.00 0.00 C ATOM 847 O SER A 59 4.148 3.195 -7.033 1.00 0.00 O ATOM 848 CB SER A 59 4.376 3.180 -3.978 1.00 0.00 C ATOM 849 OG SER A 59 5.018 3.323 -2.723 1.00 0.00 O ATOM 0 H SER A 59 6.228 4.217 -6.044 1.00 0.00 H new ATOM 0 HA SER A 59 5.775 1.693 -4.646 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.999 4.148 -4.309 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.514 2.520 -3.876 1.00 0.00 H new ATOM 0 HG SER A 59 4.384 3.687 -2.071 1.00 0.00 H new ATOM 855 N PHE A 60 4.407 1.005 -6.585 1.00 0.00 N ATOM 856 CA PHE A 60 3.698 0.563 -7.780 1.00 0.00 C ATOM 857 C PHE A 60 2.658 -0.498 -7.435 1.00 0.00 C ATOM 858 O PHE A 60 2.855 -1.302 -6.524 1.00 0.00 O ATOM 859 CB PHE A 60 4.685 0.011 -8.810 1.00 0.00 C ATOM 860 CG PHE A 60 5.338 -1.273 -8.384 1.00 0.00 C ATOM 861 CD1 PHE A 60 4.600 -2.443 -8.292 1.00 0.00 C ATOM 862 CD2 PHE A 60 6.689 -1.312 -8.079 1.00 0.00 C ATOM 863 CE1 PHE A 60 5.198 -3.626 -7.900 1.00 0.00 C ATOM 864 CE2 PHE A 60 7.292 -2.492 -7.688 1.00 0.00 C ATOM 865 CZ PHE A 60 6.546 -3.651 -7.599 1.00 0.00 C ATOM 0 H PHE A 60 4.753 0.248 -5.996 1.00 0.00 H new ATOM 0 HA PHE A 60 3.184 1.425 -8.206 1.00 0.00 H new ATOM 0 HB2 PHE A 60 4.162 -0.152 -9.752 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.457 0.757 -8.998 1.00 0.00 H new ATOM 0 HD1 PHE A 60 3.546 -2.430 -8.529 1.00 0.00 H new ATOM 0 HD2 PHE A 60 7.278 -0.409 -8.148 1.00 0.00 H new ATOM 0 HE1 PHE A 60 4.612 -4.530 -7.829 1.00 0.00 H new ATOM 0 HE2 PHE A 60 8.346 -2.508 -7.452 1.00 0.00 H new ATOM 0 HZ PHE A 60 7.016 -4.575 -7.295 1.00 0.00 H new ATOM 875 N ALA A 61 1.550 -0.493 -8.169 1.00 0.00 N ATOM 876 CA ALA A 61 0.479 -1.455 -7.942 1.00 0.00 C ATOM 877 C ALA A 61 0.894 -2.854 -8.390 1.00 0.00 C ATOM 878 O ALA A 61 1.259 -3.063 -9.547 1.00 0.00 O ATOM 879 CB ALA A 61 -0.785 -1.020 -8.669 1.00 0.00 C ATOM 0 H ALA A 61 1.371 0.167 -8.926 1.00 0.00 H new ATOM 0 HA ALA A 61 0.276 -1.489 -6.872 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -1.576 -1.748 -8.490 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.100 -0.044 -8.299 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -0.586 -0.956 -9.739 1.00 0.00 H new ATOM 885 N LEU A 62 0.836 -3.807 -7.466 1.00 0.00 N ATOM 886 CA LEU A 62 1.206 -5.185 -7.765 1.00 0.00 C ATOM 887 C LEU A 62 0.772 -5.572 -9.177 1.00 0.00 C ATOM 888 O LEU A 62 1.594 -5.972 -10.002 1.00 0.00 O ATOM 889 CB LEU A 62 0.574 -6.137 -6.747 1.00 0.00 C ATOM 890 CG LEU A 62 1.174 -6.108 -5.341 1.00 0.00 C ATOM 891 CD1 LEU A 62 0.219 -6.745 -4.342 1.00 0.00 C ATOM 892 CD2 LEU A 62 2.520 -6.817 -5.321 1.00 0.00 C ATOM 0 H LEU A 62 0.536 -3.650 -6.504 1.00 0.00 H new ATOM 0 HA LEU A 62 2.291 -5.265 -7.703 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.488 -5.904 -6.672 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.651 -7.153 -7.133 1.00 0.00 H new ATOM 0 HG LEU A 62 1.330 -5.068 -5.053 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.662 -6.716 -3.346 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.722 -6.195 -4.337 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.033 -7.781 -4.626 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.932 -6.787 -4.312 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.389 -7.855 -5.628 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.204 -6.319 -6.008 1.00 0.00 H new