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 -59:sc= -3.26! USER MOD Set 1.2: A 35 HIS : no HE2:sc= -1.68 K(o=-7.5,f=-9.5) USER MOD Set 1.3: A 37 CYS SG : rot -50:sc= -1.4 USER MOD Set 1.4: A 49 CYS SG : rot 15:sc= -0.339 USER MOD Set 1.5: A 51 MET CE :methyl -145:sc= -0.418 (180deg=-0.594) USER MOD Set 1.6: A 52 CYS SG : rot -66:sc= -0.397 USER MOD Set 2.1: A 18 CYS SG : rot 20:sc= -4.37! USER MOD Set 2.2: A 21 CYS SG : rot -58:sc= 1.76 USER MOD Set 2.3: A 39 CYS SG : rot 124:sc= -1.06 USER MOD Set 2.4: A 42 CYS SG : rot 169:sc= -0.486 USER MOD Single : A 22 GLN : amide:sc= -1.35 K(o=-1.4,f=-5.9!) USER MOD Single : A 23 ASN : amide:sc= -0.0272 K(o=-0.027,f=-0.7!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN :FLIP amide:sc= -1.35 F(o=-2.5!,f=-1.4) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.816 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 GLN : amide:sc= -0.304 X(o=-0.3,f=0) USER MOD Single : A 54 GLN : amide:sc= -0.0857 K(o=-0.086,f=-1.6!) USER MOD Single : A 57 GLN : amide:sc= -2.01! X(o=-2!,f=-2.5) USER MOD Single : A 59 SER OG : rot 17:sc= 0.102 USER MOD ----------------------------------------------------------------- ATOM 211 N CYS A 18 -4.078 -5.792 4.376 1.00 0.00 N ATOM 212 CA CYS A 18 -3.678 -4.576 5.073 1.00 0.00 C ATOM 213 C CYS A 18 -3.566 -4.822 6.575 1.00 0.00 C ATOM 214 O CYS A 18 -4.015 -5.850 7.083 1.00 0.00 O ATOM 215 CB CYS A 18 -4.682 -3.453 4.802 1.00 0.00 C ATOM 216 SG CYS A 18 -4.077 -1.793 5.241 1.00 0.00 S ATOM 0 HA CYS A 18 -2.699 -4.277 4.697 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.946 -3.464 3.745 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.596 -3.655 5.361 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.779 -1.808 5.309 1.00 0.00 H new ATOM 221 N VAL A 19 -2.964 -3.870 7.281 1.00 0.00 N ATOM 222 CA VAL A 19 -2.793 -3.981 8.725 1.00 0.00 C ATOM 223 C VAL A 19 -3.290 -2.727 9.436 1.00 0.00 C ATOM 224 O VAL A 19 -3.806 -2.795 10.551 1.00 0.00 O ATOM 225 CB VAL A 19 -1.319 -4.221 9.099 1.00 0.00 C ATOM 226 CG1 VAL A 19 -0.789 -5.469 8.412 1.00 0.00 C ATOM 227 CG2 VAL A 19 -0.475 -3.006 8.742 1.00 0.00 C ATOM 0 H VAL A 19 -2.587 -3.013 6.876 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.386 -4.837 9.049 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.256 -4.375 10.176 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.254 -5.622 8.689 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.377 -6.333 8.723 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.864 -5.349 7.331 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.564 -3.192 9.013 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.542 -2.818 7.670 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.841 -2.136 9.287 1.00 0.00 H new ATOM 237 N VAL A 20 -3.130 -1.581 8.781 1.00 0.00 N ATOM 238 CA VAL A 20 -3.563 -0.309 9.349 1.00 0.00 C ATOM 239 C VAL A 20 -5.074 -0.284 9.551 1.00 0.00 C ATOM 240 O VAL A 20 -5.576 0.332 10.491 1.00 0.00 O ATOM 241 CB VAL A 20 -3.157 0.874 8.451 1.00 0.00 C ATOM 242 CG1 VAL A 20 -1.647 1.062 8.465 1.00 0.00 C ATOM 243 CG2 VAL A 20 -3.663 0.664 7.032 1.00 0.00 C ATOM 0 H VAL A 20 -2.704 -1.507 7.857 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.068 -0.209 10.315 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.616 1.781 8.845 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.379 1.902 7.825 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.315 1.261 9.484 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.164 0.157 8.097 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.367 1.510 6.411 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.235 -0.252 6.625 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.750 0.584 7.041 1.00 0.00 H new ATOM 253 N CYS A 21 -5.795 -0.959 8.661 1.00 0.00 N ATOM 254 CA CYS A 21 -7.251 -1.016 8.741 1.00 0.00 C ATOM 255 C CYS A 21 -7.731 -2.453 8.918 1.00 0.00 C ATOM 256 O CYS A 21 -8.722 -2.707 9.601 1.00 0.00 O ATOM 257 CB CYS A 21 -7.875 -0.409 7.483 1.00 0.00 C ATOM 258 SG CYS A 21 -7.535 -1.347 5.959 1.00 0.00 S ATOM 0 H CYS A 21 -5.395 -1.474 7.876 1.00 0.00 H new ATOM 0 HA CYS A 21 -7.565 -0.438 9.610 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.954 -0.341 7.622 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.504 0.609 7.361 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.250 -1.432 5.779 1.00 0.00 H new ATOM 263 N GLN A 22 -7.019 -3.390 8.297 1.00 0.00 N ATOM 264 CA GLN A 22 -7.373 -4.801 8.386 1.00 0.00 C ATOM 265 C GLN A 22 -8.786 -5.041 7.866 1.00 0.00 C ATOM 266 O GLN A 22 -9.499 -5.915 8.359 1.00 0.00 O ATOM 267 CB GLN A 22 -7.259 -5.288 9.831 1.00 0.00 C ATOM 268 CG GLN A 22 -5.826 -5.392 10.327 1.00 0.00 C ATOM 269 CD GLN A 22 -5.232 -6.770 10.105 1.00 0.00 C ATOM 270 OE1 GLN A 22 -4.146 -6.906 9.541 1.00 0.00 O ATOM 271 NE2 GLN A 22 -5.940 -7.799 10.550 1.00 0.00 N ATOM 0 H GLN A 22 -6.195 -3.197 7.728 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.676 -5.364 7.765 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -7.811 -4.607 10.480 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -7.736 -6.265 9.915 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -5.213 -4.649 9.816 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -5.795 -5.154 11.390 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -6.835 -7.640 11.012 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -5.589 -8.749 10.430 1.00 0.00 H new ATOM 280 N ASN A 23 -9.185 -4.261 6.867 1.00 0.00 N ATOM 281 CA ASN A 23 -10.515 -4.388 6.282 1.00 0.00 C ATOM 282 C ASN A 23 -10.427 -4.579 4.770 1.00 0.00 C ATOM 283 O ASN A 23 -11.115 -5.424 4.200 1.00 0.00 O ATOM 284 CB ASN A 23 -11.357 -3.152 6.602 1.00 0.00 C ATOM 285 CG ASN A 23 -12.846 -3.417 6.476 1.00 0.00 C ATOM 286 OD1 ASN A 23 -13.265 -4.358 5.800 1.00 0.00 O ATOM 287 ND2 ASN A 23 -13.652 -2.588 7.128 1.00 0.00 N ATOM 0 H ASN A 23 -8.607 -3.534 6.446 1.00 0.00 H new ATOM 0 HA ASN A 23 -10.993 -5.266 6.716 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.135 -2.817 7.615 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -11.077 -2.341 5.930 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -14.663 -2.717 7.081 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -13.261 -1.822 7.676 1.00 0.00 H new ATOM 294 N GLY A 24 -9.574 -3.787 4.127 1.00 0.00 N ATOM 295 CA GLY A 24 -9.411 -3.885 2.688 1.00 0.00 C ATOM 296 C GLY A 24 -8.170 -4.664 2.297 1.00 0.00 C ATOM 297 O GLY A 24 -7.389 -5.075 3.156 1.00 0.00 O ATOM 0 H GLY A 24 -8.993 -3.079 4.577 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.289 -4.367 2.258 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.356 -2.883 2.262 1.00 0.00 H new ATOM 301 N THR A 25 -7.989 -4.870 0.997 1.00 0.00 N ATOM 302 CA THR A 25 -6.837 -5.607 0.493 1.00 0.00 C ATOM 303 C THR A 25 -5.718 -4.660 0.077 1.00 0.00 C ATOM 304 O THR A 25 -5.971 -3.542 -0.371 1.00 0.00 O ATOM 305 CB THR A 25 -7.218 -6.493 -0.708 1.00 0.00 C ATOM 306 OG1 THR A 25 -8.205 -7.453 -0.315 1.00 0.00 O ATOM 307 CG2 THR A 25 -5.996 -7.211 -1.260 1.00 0.00 C ATOM 0 H THR A 25 -8.626 -4.537 0.273 1.00 0.00 H new ATOM 0 HA THR A 25 -6.488 -6.242 1.307 1.00 0.00 H new ATOM 0 HB THR A 25 -7.626 -5.852 -1.489 1.00 0.00 H new ATOM 0 HG1 THR A 25 -8.443 -8.011 -1.085 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.290 -7.831 -2.107 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.259 -6.477 -1.586 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.562 -7.841 -0.483 1.00 0.00 H new ATOM 315 N VAL A 26 -4.477 -5.116 0.226 1.00 0.00 N ATOM 316 CA VAL A 26 -3.318 -4.309 -0.137 1.00 0.00 C ATOM 317 C VAL A 26 -2.903 -4.561 -1.582 1.00 0.00 C ATOM 318 O VAL A 26 -2.639 -5.698 -1.973 1.00 0.00 O ATOM 319 CB VAL A 26 -2.121 -4.599 0.788 1.00 0.00 C ATOM 320 CG1 VAL A 26 -2.325 -3.948 2.146 1.00 0.00 C ATOM 321 CG2 VAL A 26 -1.912 -6.100 0.933 1.00 0.00 C ATOM 0 H VAL A 26 -4.249 -6.039 0.595 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.611 -3.265 -0.024 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.225 -4.171 0.338 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.469 -4.164 2.785 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.422 -2.869 2.022 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.231 -4.343 2.606 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.062 -6.287 1.590 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.807 -6.552 1.360 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.717 -6.536 -0.047 1.00 0.00 H new ATOM 331 N ASN A 27 -2.849 -3.494 -2.371 1.00 0.00 N ATOM 332 CA ASN A 27 -2.466 -3.599 -3.774 1.00 0.00 C ATOM 333 C ASN A 27 -1.420 -2.549 -4.133 1.00 0.00 C ATOM 334 O ASN A 27 -1.457 -1.965 -5.217 1.00 0.00 O ATOM 335 CB ASN A 27 -3.694 -3.439 -4.673 1.00 0.00 C ATOM 336 CG ASN A 27 -3.418 -3.848 -6.107 1.00 0.00 C ATOM 337 OD1 ASN A 27 -3.600 -2.913 -7.034 1.00 0.00 O flip ATOM 338 ND2 ASN A 27 -3.048 -4.990 -6.379 1.00 0.00 N flip ATOM 0 H ASN A 27 -3.066 -2.546 -2.063 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.033 -4.587 -3.933 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.512 -4.041 -4.277 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.024 -2.400 -4.651 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -2.921 -5.676 -5.635 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.868 -5.250 -7.349 1.00 0.00 H new ATOM 345 N TRP A 28 -0.487 -2.315 -3.218 1.00 0.00 N ATOM 346 CA TRP A 28 0.572 -1.335 -3.438 1.00 0.00 C ATOM 347 C TRP A 28 1.783 -1.637 -2.563 1.00 0.00 C ATOM 348 O TRP A 28 1.708 -1.572 -1.336 1.00 0.00 O ATOM 349 CB TRP A 28 0.057 0.076 -3.148 1.00 0.00 C ATOM 350 CG TRP A 28 -0.965 0.550 -4.136 1.00 0.00 C ATOM 351 CD1 TRP A 28 -2.301 0.270 -4.134 1.00 0.00 C ATOM 352 CD2 TRP A 28 -0.731 1.387 -5.275 1.00 0.00 C ATOM 353 NE1 TRP A 28 -2.912 0.882 -5.201 1.00 0.00 N ATOM 354 CE2 TRP A 28 -1.971 1.574 -5.916 1.00 0.00 C ATOM 355 CE3 TRP A 28 0.405 1.998 -5.813 1.00 0.00 C ATOM 356 CZ2 TRP A 28 -2.104 2.346 -7.068 1.00 0.00 C ATOM 357 CZ3 TRP A 28 0.271 2.763 -6.957 1.00 0.00 C ATOM 358 CH2 TRP A 28 -0.975 2.932 -7.573 1.00 0.00 C ATOM 0 H TRP A 28 -0.441 -2.790 -2.316 1.00 0.00 H new ATOM 0 HA TRP A 28 0.878 -1.395 -4.482 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.377 0.098 -2.148 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.898 0.769 -3.146 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.804 -0.343 -3.401 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.906 0.830 -5.425 1.00 0.00 H new ATOM 0 HE3 TRP A 28 1.370 1.875 -5.344 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.064 2.477 -7.546 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.142 3.238 -7.383 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.047 3.537 -8.465 1.00 0.00 H new ATOM 369 N VAL A 29 2.901 -1.968 -3.202 1.00 0.00 N ATOM 370 CA VAL A 29 4.130 -2.279 -2.482 1.00 0.00 C ATOM 371 C VAL A 29 4.877 -1.008 -2.096 1.00 0.00 C ATOM 372 O VAL A 29 5.007 -0.082 -2.898 1.00 0.00 O ATOM 373 CB VAL A 29 5.061 -3.175 -3.320 1.00 0.00 C ATOM 374 CG1 VAL A 29 4.331 -4.430 -3.772 1.00 0.00 C ATOM 375 CG2 VAL A 29 5.605 -2.405 -4.515 1.00 0.00 C ATOM 0 H VAL A 29 2.981 -2.028 -4.217 1.00 0.00 H new ATOM 0 HA VAL A 29 3.840 -2.815 -1.578 1.00 0.00 H new ATOM 0 HB VAL A 29 5.902 -3.479 -2.697 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.005 -5.050 -4.363 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.994 -4.989 -2.899 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.469 -4.151 -4.379 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.261 -3.052 -5.097 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.777 -2.071 -5.140 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.167 -1.539 -4.165 1.00 0.00 H new ATOM 385 N LEU A 30 5.369 -0.968 -0.862 1.00 0.00 N ATOM 386 CA LEU A 30 6.105 0.191 -0.369 1.00 0.00 C ATOM 387 C LEU A 30 7.609 -0.020 -0.510 1.00 0.00 C ATOM 388 O LEU A 30 8.291 -0.372 0.454 1.00 0.00 O ATOM 389 CB LEU A 30 5.752 0.458 1.095 1.00 0.00 C ATOM 390 CG LEU A 30 4.267 0.665 1.400 1.00 0.00 C ATOM 391 CD1 LEU A 30 4.054 0.887 2.889 1.00 0.00 C ATOM 392 CD2 LEU A 30 3.716 1.836 0.599 1.00 0.00 C ATOM 0 H LEU A 30 5.271 -1.725 -0.185 1.00 0.00 H new ATOM 0 HA LEU A 30 5.819 1.055 -0.969 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.112 -0.379 1.693 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.297 1.343 1.424 1.00 0.00 H new ATOM 0 HG LEU A 30 3.726 -0.235 1.107 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.992 1.032 3.087 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.410 0.017 3.441 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.607 1.771 3.208 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.659 1.968 0.829 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.260 2.744 0.860 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.834 1.636 -0.466 1.00 0.00 H new ATOM 404 N LEU A 31 8.122 0.199 -1.716 1.00 0.00 N ATOM 405 CA LEU A 31 9.547 0.036 -1.983 1.00 0.00 C ATOM 406 C LEU A 31 10.366 1.067 -1.214 1.00 0.00 C ATOM 407 O LEU A 31 9.867 2.118 -0.810 1.00 0.00 O ATOM 408 CB LEU A 31 9.822 0.164 -3.482 1.00 0.00 C ATOM 409 CG LEU A 31 9.545 -1.082 -4.324 1.00 0.00 C ATOM 410 CD1 LEU A 31 9.195 -0.694 -5.753 1.00 0.00 C ATOM 411 CD2 LEU A 31 10.744 -2.018 -4.303 1.00 0.00 C ATOM 0 H LEU A 31 7.572 0.490 -2.524 1.00 0.00 H new ATOM 0 HA LEU A 31 9.843 -0.958 -1.649 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.219 0.984 -3.873 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.867 0.444 -3.617 1.00 0.00 H new ATOM 0 HG LEU A 31 8.693 -1.606 -3.892 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.001 -1.594 -6.337 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.306 -0.064 -5.751 1.00 0.00 H new ATOM 0 HD13 LEU A 31 10.027 -0.146 -6.196 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.528 -2.899 -4.907 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.615 -1.503 -4.709 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.949 -2.323 -3.277 1.00 0.00 H new ATOM 423 N PRO A 32 11.656 0.764 -1.008 1.00 0.00 N ATOM 424 CA PRO A 32 12.262 -0.484 -1.484 1.00 0.00 C ATOM 425 C PRO A 32 11.752 -1.702 -0.722 1.00 0.00 C ATOM 426 O PRO A 32 11.375 -2.710 -1.323 1.00 0.00 O ATOM 427 CB PRO A 32 13.755 -0.276 -1.221 1.00 0.00 C ATOM 428 CG PRO A 32 13.810 0.711 -0.106 1.00 0.00 C ATOM 429 CD PRO A 32 12.624 1.615 -0.294 1.00 0.00 C ATOM 0 HA PRO A 32 12.023 -0.681 -2.529 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.242 -1.211 -0.946 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.265 0.100 -2.108 1.00 0.00 H new ATOM 0 HG2 PRO A 32 13.769 0.210 0.861 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.741 1.278 -0.132 1.00 0.00 H new ATOM 0 HD2 PRO A 32 12.227 1.961 0.660 1.00 0.00 H new ATOM 0 HD3 PRO A 32 12.882 2.502 -0.872 1.00 0.00 H new ATOM 437 N CYS A 33 11.742 -1.606 0.603 1.00 0.00 N ATOM 438 CA CYS A 33 11.278 -2.700 1.447 1.00 0.00 C ATOM 439 C CYS A 33 10.254 -3.558 0.711 1.00 0.00 C ATOM 440 O CYS A 33 10.298 -4.788 0.774 1.00 0.00 O ATOM 441 CB CYS A 33 10.668 -2.153 2.738 1.00 0.00 C ATOM 442 SG CYS A 33 8.862 -1.918 2.666 1.00 0.00 S ATOM 0 H CYS A 33 12.051 -0.780 1.116 1.00 0.00 H new ATOM 0 HA CYS A 33 12.137 -3.323 1.695 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.903 -2.835 3.555 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.139 -1.199 2.974 1.00 0.00 H new ATOM 0 HG CYS A 33 8.570 -1.088 1.709 1.00 0.00 H new ATOM 447 N ARG A 34 9.333 -2.902 0.013 1.00 0.00 N ATOM 448 CA ARG A 34 8.297 -3.604 -0.735 1.00 0.00 C ATOM 449 C ARG A 34 7.315 -4.290 0.210 1.00 0.00 C ATOM 450 O ARG A 34 7.086 -5.496 0.116 1.00 0.00 O ATOM 451 CB ARG A 34 8.926 -4.637 -1.672 1.00 0.00 C ATOM 452 CG ARG A 34 8.144 -4.848 -2.958 1.00 0.00 C ATOM 453 CD ARG A 34 9.028 -5.406 -4.063 1.00 0.00 C ATOM 454 NE ARG A 34 8.278 -6.244 -4.994 1.00 0.00 N ATOM 455 CZ ARG A 34 8.078 -7.544 -4.815 1.00 0.00 C ATOM 456 NH1 ARG A 34 8.569 -8.154 -3.745 1.00 0.00 N ATOM 457 NH2 ARG A 34 7.384 -8.239 -5.708 1.00 0.00 N ATOM 0 H ARG A 34 9.283 -1.885 -0.050 1.00 0.00 H new ATOM 0 HA ARG A 34 7.752 -2.870 -1.328 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.939 -4.321 -1.920 1.00 0.00 H new ATOM 0 HB3 ARG A 34 9.009 -5.589 -1.147 1.00 0.00 H new ATOM 0 HG2 ARG A 34 7.316 -5.532 -2.773 1.00 0.00 H new ATOM 0 HG3 ARG A 34 7.710 -3.902 -3.281 1.00 0.00 H new ATOM 0 HD2 ARG A 34 9.490 -4.583 -4.608 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.836 -5.989 -3.621 1.00 0.00 H new ATOM 0 HE ARG A 34 7.886 -5.806 -5.828 1.00 0.00 H new ATOM 0 HH11 ARG A 34 9.103 -7.624 -3.056 1.00 0.00 H new ATOM 0 HH12 ARG A 34 8.413 -9.153 -3.611 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.004 -7.774 -6.533 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.231 -9.238 -5.570 1.00 0.00 H new ATOM 471 N HIS A 35 6.737 -3.513 1.120 1.00 0.00 N ATOM 472 CA HIS A 35 5.779 -4.045 2.083 1.00 0.00 C ATOM 473 C HIS A 35 4.360 -3.605 1.738 1.00 0.00 C ATOM 474 O HIS A 35 3.955 -2.483 2.042 1.00 0.00 O ATOM 475 CB HIS A 35 6.138 -3.589 3.498 1.00 0.00 C ATOM 476 CG HIS A 35 7.353 -4.264 4.055 1.00 0.00 C ATOM 477 ND1 HIS A 35 7.977 -3.853 5.214 1.00 0.00 N ATOM 478 CD2 HIS A 35 8.057 -5.330 3.608 1.00 0.00 C ATOM 479 CE1 HIS A 35 9.014 -4.635 5.453 1.00 0.00 C ATOM 480 NE2 HIS A 35 9.084 -5.541 4.495 1.00 0.00 N ATOM 0 H HIS A 35 6.915 -2.513 1.211 1.00 0.00 H new ATOM 0 HA HIS A 35 5.824 -5.133 2.039 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.301 -2.511 3.493 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.292 -3.780 4.158 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.684 -3.068 5.796 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.850 -5.907 2.719 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.690 -4.548 6.290 1.00 0.00 H new ATOM 488 N THR A 36 3.608 -4.496 1.100 1.00 0.00 N ATOM 489 CA THR A 36 2.235 -4.199 0.711 1.00 0.00 C ATOM 490 C THR A 36 1.305 -4.220 1.919 1.00 0.00 C ATOM 491 O THR A 36 0.393 -5.044 1.998 1.00 0.00 O ATOM 492 CB THR A 36 1.718 -5.201 -0.338 1.00 0.00 C ATOM 493 OG1 THR A 36 2.811 -5.709 -1.111 1.00 0.00 O ATOM 494 CG2 THR A 36 0.701 -4.544 -1.259 1.00 0.00 C ATOM 0 H THR A 36 3.927 -5.430 0.842 1.00 0.00 H new ATOM 0 HA THR A 36 2.239 -3.200 0.276 1.00 0.00 H new ATOM 0 HB THR A 36 1.231 -6.023 0.186 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.474 -6.347 -1.774 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.350 -5.271 -1.991 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.144 -4.185 -0.671 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.167 -3.705 -1.775 1.00 0.00 H new ATOM 502 N CYS A 37 1.541 -3.310 2.858 1.00 0.00 N ATOM 503 CA CYS A 37 0.723 -3.224 4.062 1.00 0.00 C ATOM 504 C CYS A 37 -0.118 -1.951 4.059 1.00 0.00 C ATOM 505 O CYS A 37 -0.288 -1.305 5.093 1.00 0.00 O ATOM 506 CB CYS A 37 1.609 -3.262 5.308 1.00 0.00 C ATOM 507 SG CYS A 37 2.857 -1.954 5.367 1.00 0.00 S ATOM 0 H CYS A 37 2.292 -2.622 2.808 1.00 0.00 H new ATOM 0 HA CYS A 37 0.050 -4.081 4.077 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.977 -3.186 6.193 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.109 -4.229 5.356 1.00 0.00 H new ATOM 0 HG CYS A 37 3.504 -1.920 4.240 1.00 0.00 H new ATOM 513 N LEU A 38 -0.641 -1.598 2.891 1.00 0.00 N ATOM 514 CA LEU A 38 -1.463 -0.401 2.752 1.00 0.00 C ATOM 515 C LEU A 38 -2.388 -0.512 1.545 1.00 0.00 C ATOM 516 O LEU A 38 -1.930 -0.622 0.407 1.00 0.00 O ATOM 517 CB LEU A 38 -0.577 0.839 2.617 1.00 0.00 C ATOM 518 CG LEU A 38 0.273 1.191 3.839 1.00 0.00 C ATOM 519 CD1 LEU A 38 1.219 2.338 3.517 1.00 0.00 C ATOM 520 CD2 LEU A 38 -0.615 1.547 5.022 1.00 0.00 C ATOM 0 H LEU A 38 -0.511 -2.123 2.026 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.076 -0.306 3.649 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.088 0.695 1.766 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.214 1.693 2.384 1.00 0.00 H new ATOM 0 HG LEU A 38 0.869 0.319 4.107 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.816 2.575 4.398 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.878 2.047 2.699 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.641 3.214 3.223 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.007 1.795 5.882 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.237 2.404 4.765 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.252 0.697 5.267 1.00 0.00 H new ATOM 532 N CYS A 39 -3.692 -0.483 1.800 1.00 0.00 N ATOM 533 CA CYS A 39 -4.682 -0.579 0.734 1.00 0.00 C ATOM 534 C CYS A 39 -4.468 0.516 -0.308 1.00 0.00 C ATOM 535 O CYS A 39 -3.643 1.410 -0.123 1.00 0.00 O ATOM 536 CB CYS A 39 -6.096 -0.479 1.312 1.00 0.00 C ATOM 537 SG CYS A 39 -6.468 -1.728 2.585 1.00 0.00 S ATOM 0 H CYS A 39 -4.088 -0.394 2.736 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.563 -1.547 0.248 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.232 0.514 1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.817 -0.577 0.500 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.845 -1.134 3.678 1.00 0.00 H new ATOM 542 N ASP A 40 -5.218 0.438 -1.402 1.00 0.00 N ATOM 543 CA ASP A 40 -5.112 1.422 -2.473 1.00 0.00 C ATOM 544 C ASP A 40 -5.168 2.840 -1.915 1.00 0.00 C ATOM 545 O ASP A 40 -4.594 3.766 -2.486 1.00 0.00 O ATOM 546 CB ASP A 40 -6.231 1.218 -3.494 1.00 0.00 C ATOM 547 CG ASP A 40 -7.579 1.681 -2.976 1.00 0.00 C ATOM 548 OD1 ASP A 40 -7.980 1.234 -1.882 1.00 0.00 O ATOM 549 OD2 ASP A 40 -8.232 2.492 -3.666 1.00 0.00 O ATOM 0 H ASP A 40 -5.906 -0.296 -1.570 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.150 1.283 -2.967 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.989 1.762 -4.407 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.290 0.162 -3.758 1.00 0.00 H new ATOM 554 N GLY A 41 -5.866 3.004 -0.794 1.00 0.00 N ATOM 555 CA GLY A 41 -5.985 4.312 -0.178 1.00 0.00 C ATOM 556 C GLY A 41 -5.005 4.507 0.962 1.00 0.00 C ATOM 557 O GLY A 41 -4.332 5.536 1.042 1.00 0.00 O ATOM 0 H GLY A 41 -6.351 2.253 -0.302 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -5.819 5.082 -0.932 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.001 4.444 0.194 1.00 0.00 H new ATOM 561 N CYS A 42 -4.925 3.520 1.847 1.00 0.00 N ATOM 562 CA CYS A 42 -4.022 3.588 2.989 1.00 0.00 C ATOM 563 C CYS A 42 -2.601 3.918 2.542 1.00 0.00 C ATOM 564 O CYS A 42 -1.812 4.478 3.303 1.00 0.00 O ATOM 565 CB CYS A 42 -4.033 2.263 3.754 1.00 0.00 C ATOM 566 SG CYS A 42 -5.701 1.654 4.164 1.00 0.00 S ATOM 0 H CYS A 42 -5.475 2.663 1.795 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.370 4.384 3.648 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.518 1.508 3.159 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.465 2.384 4.676 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.622 0.432 4.599 1.00 0.00 H new ATOM 571 N VAL A 43 -2.282 3.567 1.300 1.00 0.00 N ATOM 572 CA VAL A 43 -0.957 3.827 0.749 1.00 0.00 C ATOM 573 C VAL A 43 -0.547 5.280 0.965 1.00 0.00 C ATOM 574 O VAL A 43 0.631 5.583 1.155 1.00 0.00 O ATOM 575 CB VAL A 43 -0.903 3.508 -0.756 1.00 0.00 C ATOM 576 CG1 VAL A 43 -1.921 4.343 -1.517 1.00 0.00 C ATOM 577 CG2 VAL A 43 0.499 3.738 -1.299 1.00 0.00 C ATOM 0 H VAL A 43 -2.923 3.102 0.657 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.261 3.174 1.276 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.155 2.457 -0.895 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.867 4.103 -2.579 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.922 4.124 -1.146 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.704 5.401 -1.373 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.519 3.508 -2.364 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.781 4.780 -1.148 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.203 3.092 -0.775 1.00 0.00 H new ATOM 587 N LYS A 44 -1.528 6.175 0.934 1.00 0.00 N ATOM 588 CA LYS A 44 -1.271 7.598 1.127 1.00 0.00 C ATOM 589 C LYS A 44 -1.464 7.992 2.588 1.00 0.00 C ATOM 590 O LYS A 44 -0.978 9.032 3.030 1.00 0.00 O ATOM 591 CB LYS A 44 -2.196 8.430 0.238 1.00 0.00 C ATOM 592 CG LYS A 44 -3.590 8.618 0.814 1.00 0.00 C ATOM 593 CD LYS A 44 -4.633 8.757 -0.281 1.00 0.00 C ATOM 594 CE LYS A 44 -5.990 9.143 0.289 1.00 0.00 C ATOM 595 NZ LYS A 44 -6.915 9.635 -0.769 1.00 0.00 N ATOM 0 H LYS A 44 -2.508 5.941 0.777 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.236 7.795 0.849 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.745 9.409 0.075 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.277 7.950 -0.737 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.840 7.768 1.449 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.606 9.505 1.447 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.311 9.511 -0.999 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.719 7.816 -0.824 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.433 8.281 0.787 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.860 9.916 1.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.829 9.888 -0.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.504 10.473 -1.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -7.060 8.888 -1.478 1.00 0.00 H new ATOM 609 N TYR A 45 -2.176 7.154 3.333 1.00 0.00 N ATOM 610 CA TYR A 45 -2.434 7.414 4.744 1.00 0.00 C ATOM 611 C TYR A 45 -1.129 7.531 5.524 1.00 0.00 C ATOM 612 O TYR A 45 -0.967 8.421 6.359 1.00 0.00 O ATOM 613 CB TYR A 45 -3.300 6.304 5.340 1.00 0.00 C ATOM 614 CG TYR A 45 -4.783 6.513 5.129 1.00 0.00 C ATOM 615 CD1 TYR A 45 -5.292 6.796 3.867 1.00 0.00 C ATOM 616 CD2 TYR A 45 -5.675 6.429 6.191 1.00 0.00 C ATOM 617 CE1 TYR A 45 -6.645 6.989 3.669 1.00 0.00 C ATOM 618 CE2 TYR A 45 -7.030 6.619 6.003 1.00 0.00 C ATOM 619 CZ TYR A 45 -7.510 6.898 4.740 1.00 0.00 C ATOM 620 OH TYR A 45 -8.860 7.090 4.549 1.00 0.00 O ATOM 0 H TYR A 45 -2.585 6.288 2.983 1.00 0.00 H new ATOM 0 HA TYR A 45 -2.968 8.361 4.820 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -3.009 5.351 4.898 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.100 6.233 6.409 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.618 6.866 3.026 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.302 6.211 7.181 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -7.024 7.210 2.682 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.710 6.550 6.839 1.00 0.00 H new ATOM 0 HH TYR A 45 -9.329 6.990 5.404 1.00 0.00 H new ATOM 630 N PHE A 46 -0.198 6.624 5.245 1.00 0.00 N ATOM 631 CA PHE A 46 1.094 6.622 5.921 1.00 0.00 C ATOM 632 C PHE A 46 2.236 6.674 4.909 1.00 0.00 C ATOM 633 O PHE A 46 2.710 5.639 4.440 1.00 0.00 O ATOM 634 CB PHE A 46 1.233 5.378 6.801 1.00 0.00 C ATOM 635 CG PHE A 46 -0.063 4.927 7.409 1.00 0.00 C ATOM 636 CD1 PHE A 46 -1.084 4.434 6.612 1.00 0.00 C ATOM 637 CD2 PHE A 46 -0.262 4.995 8.778 1.00 0.00 C ATOM 638 CE1 PHE A 46 -2.278 4.019 7.169 1.00 0.00 C ATOM 639 CE2 PHE A 46 -1.455 4.580 9.341 1.00 0.00 C ATOM 640 CZ PHE A 46 -2.464 4.090 8.536 1.00 0.00 C ATOM 0 H PHE A 46 -0.314 5.881 4.556 1.00 0.00 H new ATOM 0 HA PHE A 46 1.148 7.510 6.551 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.648 4.565 6.205 1.00 0.00 H new ATOM 0 HB3 PHE A 46 1.947 5.585 7.598 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.944 4.374 5.543 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.524 5.377 9.413 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -3.066 3.639 6.536 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.597 4.639 10.410 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.396 3.763 8.974 1.00 0.00 H new ATOM 650 N GLN A 47 2.672 7.885 4.579 1.00 0.00 N ATOM 651 CA GLN A 47 3.757 8.072 3.623 1.00 0.00 C ATOM 652 C GLN A 47 4.900 7.101 3.901 1.00 0.00 C ATOM 653 O GLN A 47 5.694 6.793 3.012 1.00 0.00 O ATOM 654 CB GLN A 47 4.270 9.511 3.676 1.00 0.00 C ATOM 655 CG GLN A 47 4.834 10.005 2.354 1.00 0.00 C ATOM 656 CD GLN A 47 5.822 11.142 2.529 1.00 0.00 C ATOM 657 OE1 GLN A 47 5.458 12.234 2.967 1.00 0.00 O ATOM 658 NE2 GLN A 47 7.082 10.891 2.190 1.00 0.00 N ATOM 0 H GLN A 47 2.291 8.751 4.959 1.00 0.00 H new ATOM 0 HA GLN A 47 3.367 7.870 2.625 1.00 0.00 H new ATOM 0 HB2 GLN A 47 3.455 10.167 3.982 1.00 0.00 H new ATOM 0 HB3 GLN A 47 5.043 9.584 4.441 1.00 0.00 H new ATOM 0 HG2 GLN A 47 5.325 9.178 1.841 1.00 0.00 H new ATOM 0 HG3 GLN A 47 4.015 10.335 1.715 1.00 0.00 H new ATOM 0 HE21 GLN A 47 7.340 9.972 1.831 1.00 0.00 H new ATOM 0 HE22 GLN A 47 7.791 11.618 2.289 1.00 0.00 H new ATOM 667 N GLN A 48 4.977 6.624 5.139 1.00 0.00 N ATOM 668 CA GLN A 48 6.025 5.689 5.533 1.00 0.00 C ATOM 669 C GLN A 48 5.436 4.324 5.873 1.00 0.00 C ATOM 670 O GLN A 48 4.291 4.222 6.314 1.00 0.00 O ATOM 671 CB GLN A 48 6.801 6.236 6.732 1.00 0.00 C ATOM 672 CG GLN A 48 7.778 7.345 6.370 1.00 0.00 C ATOM 673 CD GLN A 48 8.925 7.455 7.354 1.00 0.00 C ATOM 674 OE1 GLN A 48 9.087 8.475 8.025 1.00 0.00 O ATOM 675 NE2 GLN A 48 9.730 6.403 7.446 1.00 0.00 N ATOM 0 H GLN A 48 4.327 6.869 5.886 1.00 0.00 H new ATOM 0 HA GLN A 48 6.707 5.571 4.691 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.094 6.613 7.471 1.00 0.00 H new ATOM 0 HB3 GLN A 48 7.349 5.420 7.203 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.176 7.162 5.372 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.245 8.295 6.331 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.559 5.578 6.871 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.519 6.420 8.092 1.00 0.00 H new ATOM 684 N CYS A 49 6.227 3.276 5.666 1.00 0.00 N ATOM 685 CA CYS A 49 5.785 1.916 5.950 1.00 0.00 C ATOM 686 C CYS A 49 5.439 1.754 7.427 1.00 0.00 C ATOM 687 O CYS A 49 6.282 1.919 8.309 1.00 0.00 O ATOM 688 CB CYS A 49 6.869 0.912 5.554 1.00 0.00 C ATOM 689 SG CYS A 49 6.287 -0.811 5.454 1.00 0.00 S ATOM 0 H CYS A 49 7.178 3.343 5.302 1.00 0.00 H new ATOM 0 HA CYS A 49 4.888 1.721 5.362 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.281 1.201 4.587 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.682 0.968 6.277 1.00 0.00 H new ATOM 0 HG CYS A 49 4.987 -0.829 5.425 1.00 0.00 H new ATOM 694 N PRO A 50 4.169 1.422 7.705 1.00 0.00 N ATOM 695 CA PRO A 50 3.682 1.230 9.074 1.00 0.00 C ATOM 696 C PRO A 50 4.255 -0.027 9.720 1.00 0.00 C ATOM 697 O PRO A 50 3.817 -0.438 10.795 1.00 0.00 O ATOM 698 CB PRO A 50 2.168 1.097 8.896 1.00 0.00 C ATOM 699 CG PRO A 50 1.991 0.603 7.502 1.00 0.00 C ATOM 700 CD PRO A 50 3.110 1.210 6.702 1.00 0.00 C ATOM 0 HA PRO A 50 3.977 2.048 9.731 1.00 0.00 H new ATOM 0 HB2 PRO A 50 1.744 0.400 9.619 1.00 0.00 H new ATOM 0 HB3 PRO A 50 1.667 2.054 9.043 1.00 0.00 H new ATOM 0 HG2 PRO A 50 2.031 -0.486 7.466 1.00 0.00 H new ATOM 0 HG3 PRO A 50 1.021 0.899 7.103 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.440 0.545 5.903 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.807 2.146 6.233 1.00 0.00 H new ATOM 708 N MET A 51 5.236 -0.633 9.060 1.00 0.00 N ATOM 709 CA MET A 51 5.869 -1.842 9.573 1.00 0.00 C ATOM 710 C MET A 51 7.357 -1.615 9.820 1.00 0.00 C ATOM 711 O MET A 51 7.828 -1.696 10.955 1.00 0.00 O ATOM 712 CB MET A 51 5.674 -3.000 8.592 1.00 0.00 C ATOM 713 CG MET A 51 4.333 -3.701 8.736 1.00 0.00 C ATOM 714 SD MET A 51 4.386 -5.421 8.199 1.00 0.00 S ATOM 715 CE MET A 51 5.121 -5.245 6.575 1.00 0.00 C ATOM 0 H MET A 51 5.610 -0.307 8.169 1.00 0.00 H new ATOM 0 HA MET A 51 5.396 -2.095 10.522 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.770 -2.623 7.574 1.00 0.00 H new ATOM 0 HB3 MET A 51 6.472 -3.728 8.739 1.00 0.00 H new ATOM 0 HG2 MET A 51 4.016 -3.660 9.778 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.583 -3.166 8.153 1.00 0.00 H new ATOM 0 HE1 MET A 51 4.693 -5.985 5.900 1.00 0.00 H new ATOM 0 HE2 MET A 51 4.920 -4.245 6.191 1.00 0.00 H new ATOM 0 HE3 MET A 51 6.198 -5.398 6.645 1.00 0.00 H new ATOM 725 N CYS A 52 8.092 -1.327 8.751 1.00 0.00 N ATOM 726 CA CYS A 52 9.527 -1.088 8.852 1.00 0.00 C ATOM 727 C CYS A 52 9.820 0.401 9.013 1.00 0.00 C ATOM 728 O CYS A 52 10.910 0.787 9.434 1.00 0.00 O ATOM 729 CB CYS A 52 10.243 -1.629 7.612 1.00 0.00 C ATOM 730 SG CYS A 52 9.833 -0.745 6.072 1.00 0.00 S ATOM 0 H CYS A 52 7.718 -1.253 7.805 1.00 0.00 H new ATOM 0 HA CYS A 52 9.897 -1.611 9.734 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.319 -1.574 7.774 1.00 0.00 H new ATOM 0 HB3 CYS A 52 9.992 -2.683 7.491 1.00 0.00 H new ATOM 0 HG CYS A 52 8.584 -0.947 5.775 1.00 0.00 H new ATOM 735 N ARG A 53 8.838 1.231 8.677 1.00 0.00 N ATOM 736 CA ARG A 53 8.991 2.677 8.783 1.00 0.00 C ATOM 737 C ARG A 53 10.054 3.185 7.815 1.00 0.00 C ATOM 738 O ARG A 53 10.930 3.963 8.192 1.00 0.00 O ATOM 739 CB ARG A 53 9.362 3.067 10.215 1.00 0.00 C ATOM 740 CG ARG A 53 8.357 2.599 11.255 1.00 0.00 C ATOM 741 CD ARG A 53 7.012 3.289 11.079 1.00 0.00 C ATOM 742 NE ARG A 53 6.249 3.322 12.324 1.00 0.00 N ATOM 743 CZ ARG A 53 6.351 4.295 13.223 1.00 0.00 C ATOM 744 NH1 ARG A 53 7.180 5.309 13.016 1.00 0.00 N ATOM 745 NH2 ARG A 53 5.623 4.255 14.331 1.00 0.00 N ATOM 0 H ARG A 53 7.929 0.927 8.329 1.00 0.00 H new ATOM 0 HA ARG A 53 8.038 3.138 8.522 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.340 2.650 10.454 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.455 4.151 10.274 1.00 0.00 H new ATOM 0 HG2 ARG A 53 8.227 1.520 11.177 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.744 2.802 12.254 1.00 0.00 H new ATOM 0 HD2 ARG A 53 7.170 4.307 10.723 1.00 0.00 H new ATOM 0 HD3 ARG A 53 6.435 2.770 10.314 1.00 0.00 H new ATOM 0 HE ARG A 53 5.602 2.556 12.514 1.00 0.00 H new ATOM 0 HH11 ARG A 53 7.741 5.343 12.165 1.00 0.00 H new ATOM 0 HH12 ARG A 53 7.256 6.055 13.708 1.00 0.00 H new ATOM 0 HH21 ARG A 53 4.984 3.477 14.494 1.00 0.00 H new ATOM 0 HH22 ARG A 53 5.702 5.002 15.020 1.00 0.00 H new ATOM 759 N GLN A 54 9.970 2.738 6.566 1.00 0.00 N ATOM 760 CA GLN A 54 10.926 3.147 5.542 1.00 0.00 C ATOM 761 C GLN A 54 10.306 4.167 4.594 1.00 0.00 C ATOM 762 O GLN A 54 9.228 3.945 4.045 1.00 0.00 O ATOM 763 CB GLN A 54 11.412 1.930 4.753 1.00 0.00 C ATOM 764 CG GLN A 54 12.260 2.288 3.544 1.00 0.00 C ATOM 765 CD GLN A 54 13.696 2.604 3.911 1.00 0.00 C ATOM 766 OE1 GLN A 54 14.201 2.151 4.938 1.00 0.00 O ATOM 767 NE2 GLN A 54 14.365 3.385 3.069 1.00 0.00 N ATOM 0 H GLN A 54 9.251 2.093 6.238 1.00 0.00 H new ATOM 0 HA GLN A 54 11.777 3.612 6.040 1.00 0.00 H new ATOM 0 HB2 GLN A 54 11.991 1.286 5.415 1.00 0.00 H new ATOM 0 HB3 GLN A 54 10.548 1.353 4.423 1.00 0.00 H new ATOM 0 HG2 GLN A 54 12.244 1.460 2.836 1.00 0.00 H new ATOM 0 HG3 GLN A 54 11.821 3.148 3.039 1.00 0.00 H new ATOM 0 HE21 GLN A 54 13.908 3.739 2.229 1.00 0.00 H new ATOM 0 HE22 GLN A 54 15.336 3.630 3.263 1.00 0.00 H new ATOM 776 N PHE A 55 10.995 5.289 4.409 1.00 0.00 N ATOM 777 CA PHE A 55 10.511 6.346 3.529 1.00 0.00 C ATOM 778 C PHE A 55 10.106 5.780 2.171 1.00 0.00 C ATOM 779 O PHE A 55 10.947 5.307 1.407 1.00 0.00 O ATOM 780 CB PHE A 55 11.586 7.419 3.345 1.00 0.00 C ATOM 781 CG PHE A 55 11.377 8.277 2.131 1.00 0.00 C ATOM 782 CD1 PHE A 55 10.350 9.206 2.092 1.00 0.00 C ATOM 783 CD2 PHE A 55 12.207 8.155 1.028 1.00 0.00 C ATOM 784 CE1 PHE A 55 10.153 9.997 0.975 1.00 0.00 C ATOM 785 CE2 PHE A 55 12.016 8.943 -0.092 1.00 0.00 C ATOM 786 CZ PHE A 55 10.988 9.866 -0.118 1.00 0.00 C ATOM 0 H PHE A 55 11.889 5.489 4.857 1.00 0.00 H new ATOM 0 HA PHE A 55 9.633 6.796 3.993 1.00 0.00 H new ATOM 0 HB2 PHE A 55 11.608 8.055 4.230 1.00 0.00 H new ATOM 0 HB3 PHE A 55 12.561 6.937 3.275 1.00 0.00 H new ATOM 0 HD1 PHE A 55 9.695 9.314 2.944 1.00 0.00 H new ATOM 0 HD2 PHE A 55 13.013 7.436 1.043 1.00 0.00 H new ATOM 0 HE1 PHE A 55 9.348 10.716 0.957 1.00 0.00 H new ATOM 0 HE2 PHE A 55 12.669 8.837 -0.945 1.00 0.00 H new ATOM 0 HZ PHE A 55 10.838 10.484 -0.991 1.00 0.00 H new ATOM 796 N VAL A 56 8.810 5.831 1.878 1.00 0.00 N ATOM 797 CA VAL A 56 8.291 5.323 0.613 1.00 0.00 C ATOM 798 C VAL A 56 8.673 6.240 -0.544 1.00 0.00 C ATOM 799 O VAL A 56 8.033 7.267 -0.772 1.00 0.00 O ATOM 800 CB VAL A 56 6.759 5.177 0.654 1.00 0.00 C ATOM 801 CG1 VAL A 56 6.233 4.683 -0.686 1.00 0.00 C ATOM 802 CG2 VAL A 56 6.343 4.238 1.777 1.00 0.00 C ATOM 0 H VAL A 56 8.100 6.219 2.499 1.00 0.00 H new ATOM 0 HA VAL A 56 8.738 4.341 0.458 1.00 0.00 H new ATOM 0 HB VAL A 56 6.324 6.157 0.850 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.148 4.586 -0.638 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.499 5.396 -1.466 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.674 3.713 -0.915 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.257 4.147 1.791 1.00 0.00 H new ATOM 0 HG22 VAL A 56 6.788 3.256 1.614 1.00 0.00 H new ATOM 0 HG23 VAL A 56 6.686 4.638 2.731 1.00 0.00 H new ATOM 812 N GLN A 57 9.718 5.861 -1.272 1.00 0.00 N ATOM 813 CA GLN A 57 10.185 6.650 -2.406 1.00 0.00 C ATOM 814 C GLN A 57 9.447 6.258 -3.682 1.00 0.00 C ATOM 815 O GLN A 57 9.186 7.099 -4.541 1.00 0.00 O ATOM 816 CB GLN A 57 11.691 6.465 -2.597 1.00 0.00 C ATOM 817 CG GLN A 57 12.055 5.246 -3.428 1.00 0.00 C ATOM 818 CD GLN A 57 13.543 5.148 -3.701 1.00 0.00 C ATOM 819 OE1 GLN A 57 14.276 6.128 -3.569 1.00 0.00 O ATOM 820 NE2 GLN A 57 13.998 3.960 -4.084 1.00 0.00 N ATOM 0 H GLN A 57 10.257 5.013 -1.097 1.00 0.00 H new ATOM 0 HA GLN A 57 9.979 7.700 -2.196 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.100 7.355 -3.075 1.00 0.00 H new ATOM 0 HB3 GLN A 57 12.165 6.382 -1.619 1.00 0.00 H new ATOM 0 HG2 GLN A 57 11.725 4.346 -2.909 1.00 0.00 H new ATOM 0 HG3 GLN A 57 11.517 5.283 -4.376 1.00 0.00 H new ATOM 0 HE21 GLN A 57 13.355 3.174 -4.181 1.00 0.00 H new ATOM 0 HE22 GLN A 57 14.991 3.834 -4.281 1.00 0.00 H new ATOM 829 N GLU A 58 9.114 4.976 -3.797 1.00 0.00 N ATOM 830 CA GLU A 58 8.408 4.474 -4.970 1.00 0.00 C ATOM 831 C GLU A 58 7.439 3.358 -4.585 1.00 0.00 C ATOM 832 O GLU A 58 7.724 2.553 -3.698 1.00 0.00 O ATOM 833 CB GLU A 58 9.403 3.961 -6.013 1.00 0.00 C ATOM 834 CG GLU A 58 10.460 3.032 -5.441 1.00 0.00 C ATOM 835 CD GLU A 58 11.636 2.839 -6.377 1.00 0.00 C ATOM 836 OE1 GLU A 58 11.457 2.189 -7.428 1.00 0.00 O ATOM 837 OE2 GLU A 58 12.735 3.338 -6.061 1.00 0.00 O ATOM 0 H GLU A 58 9.321 4.267 -3.093 1.00 0.00 H new ATOM 0 HA GLU A 58 7.837 5.298 -5.398 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.857 3.437 -6.797 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.896 4.813 -6.483 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.817 3.434 -4.493 1.00 0.00 H new ATOM 0 HG3 GLU A 58 10.009 2.063 -5.226 1.00 0.00 H new ATOM 844 N SER A 59 6.293 3.320 -5.256 1.00 0.00 N ATOM 845 CA SER A 59 5.280 2.307 -4.983 1.00 0.00 C ATOM 846 C SER A 59 4.496 1.968 -6.247 1.00 0.00 C ATOM 847 O SER A 59 4.167 2.847 -7.043 1.00 0.00 O ATOM 848 CB SER A 59 4.324 2.794 -3.892 1.00 0.00 C ATOM 849 OG SER A 59 4.901 2.645 -2.606 1.00 0.00 O ATOM 0 H SER A 59 6.042 3.979 -5.993 1.00 0.00 H new ATOM 0 HA SER A 59 5.786 1.406 -4.638 1.00 0.00 H new ATOM 0 HB2 SER A 59 4.075 3.841 -4.063 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.392 2.232 -3.943 1.00 0.00 H new ATOM 0 HG SER A 59 5.869 2.522 -2.694 1.00 0.00 H new ATOM 855 N PHE A 60 4.200 0.684 -6.424 1.00 0.00 N ATOM 856 CA PHE A 60 3.456 0.226 -7.592 1.00 0.00 C ATOM 857 C PHE A 60 2.447 -0.851 -7.205 1.00 0.00 C ATOM 858 O PHE A 60 2.644 -1.581 -6.233 1.00 0.00 O ATOM 859 CB PHE A 60 4.414 -0.315 -8.655 1.00 0.00 C ATOM 860 CG PHE A 60 4.973 -1.669 -8.324 1.00 0.00 C ATOM 861 CD1 PHE A 60 4.179 -2.802 -8.415 1.00 0.00 C ATOM 862 CD2 PHE A 60 6.292 -1.810 -7.924 1.00 0.00 C ATOM 863 CE1 PHE A 60 4.692 -4.049 -8.110 1.00 0.00 C ATOM 864 CE2 PHE A 60 6.810 -3.055 -7.619 1.00 0.00 C ATOM 865 CZ PHE A 60 6.008 -4.176 -7.713 1.00 0.00 C ATOM 0 H PHE A 60 4.464 -0.057 -5.774 1.00 0.00 H new ATOM 0 HA PHE A 60 2.914 1.078 -8.003 1.00 0.00 H new ATOM 0 HB2 PHE A 60 3.891 -0.370 -9.610 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.237 0.388 -8.782 1.00 0.00 H new ATOM 0 HD1 PHE A 60 3.149 -2.709 -8.727 1.00 0.00 H new ATOM 0 HD2 PHE A 60 6.923 -0.937 -7.850 1.00 0.00 H new ATOM 0 HE1 PHE A 60 4.063 -4.924 -8.182 1.00 0.00 H new ATOM 0 HE2 PHE A 60 7.840 -3.151 -7.308 1.00 0.00 H new ATOM 0 HZ PHE A 60 6.410 -5.150 -7.476 1.00 0.00 H new ATOM 875 N ALA A 61 1.367 -0.945 -7.973 1.00 0.00 N ATOM 876 CA ALA A 61 0.328 -1.934 -7.713 1.00 0.00 C ATOM 877 C ALA A 61 0.711 -3.296 -8.280 1.00 0.00 C ATOM 878 O ALA A 61 1.054 -3.415 -9.457 1.00 0.00 O ATOM 879 CB ALA A 61 -0.999 -1.471 -8.296 1.00 0.00 C ATOM 0 H ALA A 61 1.188 -0.348 -8.781 1.00 0.00 H new ATOM 0 HA ALA A 61 0.222 -2.037 -6.633 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -1.766 -2.219 -8.094 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.287 -0.524 -7.839 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -0.896 -1.338 -9.373 1.00 0.00 H new ATOM 885 N LEU A 62 0.651 -4.321 -7.438 1.00 0.00 N ATOM 886 CA LEU A 62 0.994 -5.677 -7.857 1.00 0.00 C ATOM 887 C LEU A 62 0.369 -6.003 -9.210 1.00 0.00 C ATOM 888 O LEU A 62 1.070 -6.357 -10.158 1.00 0.00 O ATOM 889 CB LEU A 62 0.525 -6.688 -6.810 1.00 0.00 C ATOM 890 CG LEU A 62 1.069 -6.491 -5.394 1.00 0.00 C ATOM 891 CD1 LEU A 62 0.207 -7.229 -4.382 1.00 0.00 C ATOM 892 CD2 LEU A 62 2.515 -6.960 -5.309 1.00 0.00 C ATOM 0 H LEU A 62 0.368 -4.240 -6.461 1.00 0.00 H new ATOM 0 HA LEU A 62 2.078 -5.738 -7.954 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.564 -6.657 -6.767 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.802 -7.686 -7.148 1.00 0.00 H new ATOM 0 HG LEU A 62 1.038 -5.427 -5.158 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.610 -7.077 -3.381 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.813 -6.846 -4.425 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.205 -8.294 -4.614 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.886 -6.813 -4.295 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.570 -8.018 -5.565 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.125 -6.386 -6.006 1.00 0.00 H new